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/SFN_2-e239570a/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SFN_2-e239570a/inputs/seq.fa: 2
curr_seq: _GGGAGAAGGUGGAGACUGAUU_
curr_seq: _UCAGUCUCCACCUUCUCCCGG_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GGGAGAAGGUGGAGACUGAUU
chainId: B, chainSeq: UCAGUCUCCACCUUCUCCCGG
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/SFN_2-e239570a/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SFN_2-e239570a/inputs/seq.fa: 2
curr_seq: _GGGAGAAGGUGGAGACUGAUU_
curr_seq: _UCAGUCUCCACCUUCUCCCGG_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GGGAGAAGGUGGAGACUGAUU
chainId: B, chainSeq: UCAGUCUCCACCUUCUCCCGG
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/SFN_2-e239570a/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SFN_2-e239570a/inputs/seq.fa: 2
curr_seq: _GGGAGAAGGUGGAGACUGAUU_
curr_seq: _UCAGUCUCCACCUUCUCCCGG_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GGGAGAAGGUGGAGACUGAUU
chainId: B, chainSeq: UCAGUCUCCACCUUCUCCCGG
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/SFN_2-e239570a/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SFN_2-e239570a/inputs/seq.fa: 2
curr_seq: _GGGAGAAGGUGGAGACUGAUU_
curr_seq: _UCAGUCUCCACCUUCUCCCGG_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GGGAGAAGGUGGAGACUGAUU
chainId: B, chainSeq: UCAGUCUCCACCUUCUCCCGG
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/SFN_2-e239570a/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SFN_2-e239570a/inputs/seq.fa: 2
curr_seq: _GGGAGAAGGUGGAGACUGAUU_
curr_seq: _UCAGUCUCCACCUUCUCCCGG_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GGGAGAAGGUGGAGACUGAUU
chainId: B, chainSeq: UCAGUCUCCACCUUCUCCCGG
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/SFN_2-e239570a/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SFN_2-e239570a/inputs/seq.fa: 2
curr_seq: _GGGAGAAGGUGGAGACUGAUU_
curr_seq: _UCAGUCUCCACCUUCUCCCGG_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GGGAGAAGGUGGAGACUGAUU
chainId: B, chainSeq: UCAGUCUCCACCUUCUCCCGG
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/SFN_2-e239570a/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SFN_2-e239570a/inputs/seq.fa: 2
curr_seq: _GGGAGAAGGUGGAGACUGAUU_
curr_seq: _UCAGUCUCCACCUUCUCCCGG_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GGGAGAAGGUGGAGACUGAUU
chainId: B, chainSeq: UCAGUCUCCACCUUCUCCCGG
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/SFN_2-e239570a/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SFN_2-e239570a/inputs/seq.fa: 2
curr_seq: _GGGAGAAGGUGGAGACUGAUU_
curr_seq: _UCAGUCUCCACCUUCUCCCGG_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GGGAGAAGGUGGAGACUGAUU
chainId: B, chainSeq: UCAGUCUCCACCUUCUCCCGG
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/SFN_2-e239570a/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SFN_2-e239570a/inputs/seq.fa: 2
curr_seq: _GGGAGAAGGUGGAGACUGAUU_
curr_seq: _UCAGUCUCCACCUUCUCCCGG_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GGGAGAAGGUGGAGACUGAUU
chainId: B, chainSeq: UCAGUCUCCACCUUCUCCCGG
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/SFN_2-e239570a/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SFN_2-e239570a/inputs/seq.fa: 2
curr_seq: _GGGAGAAGGUGGAGACUGAUU_
curr_seq: _UCAGUCUCCACCUUCUCCCGG_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GGGAGAAGGUGGAGACUGAUU
chainId: B, chainSeq: UCAGUCUCCACCUUCUCCCGG
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: 646.029518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 646.029518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.070284 (E_RNA)
where:
Base-Base interactions energy: -6.960
where: short stacking energy: -6.960
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: 750.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 67.160 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 1
Temperature: 0.950000
Total energy: 646.029518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 646.029518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.070284 (E_RNA)
where:
Base-Base interactions energy: -6.960
where: short stacking energy: -6.960
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: 750.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 67.160 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 1
Temperature: 1.000000
Total energy: 646.029518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 646.029518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.070284 (E_RNA)
where:
Base-Base interactions energy: -6.960
where: short stacking energy: -6.960
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: 750.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 67.160 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 1
Temperature: 1.050000
Total energy: 646.029518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 646.029518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.070284 (E_RNA)
where:
Base-Base interactions energy: -6.960
where: short stacking energy: -6.960
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: 750.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 67.160 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 1
Temperature: 1.100000
Total energy: 646.029518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 646.029518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.070284 (E_RNA)
where:
Base-Base interactions energy: -6.960
where: short stacking energy: -6.960
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: 750.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 67.160 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 1
Temperature: 1.150000
Total energy: 646.029518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 646.029518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.070284 (E_RNA)
where:
Base-Base interactions energy: -6.960
where: short stacking energy: -6.960
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: 750.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 67.160 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 1
Temperature: 1.200000
Total energy: 646.029518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 646.029518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.070284 (E_RNA)
where:
Base-Base interactions energy: -6.960
where: short stacking energy: -6.960
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: 750.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 67.160 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 1
Temperature: 1.250000
Total energy: 646.029518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 646.029518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.070284 (E_RNA)
where:
Base-Base interactions energy: -6.960
where: short stacking energy: -6.960
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: 750.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 67.160 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 1
Temperature: 1.300000
Total energy: 646.029518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 646.029518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.070284 (E_RNA)
where:
Base-Base interactions energy: -6.960
where: short stacking energy: -6.960
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: 750.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 67.160 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 1
Temperature: 1.350000
Total energy: 646.029518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 646.029518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.070284 (E_RNA)
where:
Base-Base interactions energy: -6.960
where: short stacking energy: -6.960
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: 750.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 67.160 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 2
Temperature: 0.900000
Total energy: -362.748584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.748584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.404574 (E_RNA)
where:
Base-Base interactions energy: -260.675
where: short stacking energy: -97.808
Base-Backbone interact. energy: -0.465
local terms energy: -109.359521
where:
bonds (distance) C4'-P energy: -25.930
bonds (distance) P-C4' energy: -27.826
flat angles C4'-P-C4' energy: -24.600
flat angles P-C4'-P energy: -8.399
tors. eta vs tors. theta energy: -22.605
Dist. restrs. and SS energy: 7.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 2
Temperature: 0.950000
Total energy: -317.981893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.981893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.752666 (E_RNA)
where:
Base-Base interactions energy: -230.538
where: short stacking energy: -76.606
Base-Backbone interact. energy: 0.550
local terms energy: -102.918021
where:
bonds (distance) C4'-P energy: -27.509
bonds (distance) P-C4' energy: -29.512
flat angles C4'-P-C4' energy: -12.361
flat angles P-C4'-P energy: -14.399
tors. eta vs tors. theta energy: -19.137
Dist. restrs. and SS energy: 11.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.153 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 2
Temperature: 1.000000
Total energy: -357.119371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.119371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.668061 (E_RNA)
where:
Base-Base interactions energy: -246.838
where: short stacking energy: -84.553
Base-Backbone interact. energy: -0.602
local terms energy: -122.378139
where:
bonds (distance) C4'-P energy: -28.863
bonds (distance) P-C4' energy: -34.038
flat angles C4'-P-C4' energy: -28.728
flat angles P-C4'-P energy: -11.452
tors. eta vs tors. theta energy: -19.297
Dist. restrs. and SS energy: 11.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.150 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 2
Temperature: 1.050000
Total energy: -313.980728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.980728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.027536 (E_RNA)
where:
Base-Base interactions energy: -215.773
where: short stacking energy: -82.907
Base-Backbone interact. energy: -0.326
local terms energy: -111.213166
where:
bonds (distance) C4'-P energy: -30.806
bonds (distance) P-C4' energy: -26.186
flat angles C4'-P-C4' energy: -22.513
flat angles P-C4'-P energy: -14.461
tors. eta vs tors. theta energy: -17.247
Dist. restrs. and SS energy: 13.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 2
Temperature: 1.100000
Total energy: -345.941254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.941254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.591984 (E_RNA)
where:
Base-Base interactions energy: -250.673
where: short stacking energy: -74.151
Base-Backbone interact. energy: -0.288
local terms energy: -103.631216
where:
bonds (distance) C4'-P energy: -26.242
bonds (distance) P-C4' energy: -28.088
flat angles C4'-P-C4' energy: -20.320
flat angles P-C4'-P energy: -11.659
tors. eta vs tors. theta energy: -17.322
Dist. restrs. and SS energy: 8.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 2
Temperature: 1.150000
Total energy: -337.181736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.181736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.972842 (E_RNA)
where:
Base-Base interactions energy: -242.381
where: short stacking energy: -84.172
Base-Backbone interact. energy: -0.263
local terms energy: -109.548822
where:
bonds (distance) C4'-P energy: -24.263
bonds (distance) P-C4' energy: -27.793
flat angles C4'-P-C4' energy: -19.293
flat angles P-C4'-P energy: -16.387
tors. eta vs tors. theta energy: -21.812
Dist. restrs. and SS energy: 10.791 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.220 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 2
Temperature: 1.200000
Total energy: -359.091694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.091694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.733012 (E_RNA)
where:
Base-Base interactions energy: -272.363
where: short stacking energy: -88.429
Base-Backbone interact. energy: -0.362
local terms energy: -97.215282
where:
bonds (distance) C4'-P energy: -23.524
bonds (distance) P-C4' energy: -18.446
flat angles C4'-P-C4' energy: -16.447
flat angles P-C4'-P energy: -14.279
tors. eta vs tors. theta energy: -24.520
Dist. restrs. and SS energy: 9.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.207 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 2
Temperature: 1.250000
Total energy: -379.928227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.928227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.820726 (E_RNA)
where:
Base-Base interactions energy: -275.935
where: short stacking energy: -107.822
Base-Backbone interact. energy: 0.616
local terms energy: -115.501308
where:
bonds (distance) C4'-P energy: -19.813
bonds (distance) P-C4' energy: -24.514
flat angles C4'-P-C4' energy: -24.103
flat angles P-C4'-P energy: -17.210
tors. eta vs tors. theta energy: -29.861
Dist. restrs. and SS energy: 10.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 2
Temperature: 1.300000
Total energy: -307.809494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.809494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.359021 (E_RNA)
where:
Base-Base interactions energy: -212.952
where: short stacking energy: -82.066
Base-Backbone interact. energy: -0.925
local terms energy: -109.481249
where:
bonds (distance) C4'-P energy: -26.697
bonds (distance) P-C4' energy: -28.047
flat angles C4'-P-C4' energy: -18.206
flat angles P-C4'-P energy: -13.434
tors. eta vs tors. theta energy: -23.098
Dist. restrs. and SS energy: 15.550 (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: 10
=====================================
Write number: 2
Temperature: 1.350000
Total energy: -265.542114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.542114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.567237 (E_RNA)
where:
Base-Base interactions energy: -196.083
where: short stacking energy: -84.651
Base-Backbone interact. energy: -0.280
local terms energy: -88.204660
where:
bonds (distance) C4'-P energy: -19.745
bonds (distance) P-C4' energy: -24.380
flat angles C4'-P-C4' energy: -28.322
flat angles P-C4'-P energy: 1.768
tors. eta vs tors. theta energy: -17.525
Dist. restrs. and SS energy: 19.025 (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: 3
Temperature: 0.900000
Total energy: -396.850781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.850781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.923198 (E_RNA)
where:
Base-Base interactions energy: -283.939
where: short stacking energy: -91.157
Base-Backbone interact. energy: -0.035
local terms energy: -118.950036
where:
bonds (distance) C4'-P energy: -27.888
bonds (distance) P-C4' energy: -27.132
flat angles C4'-P-C4' energy: -25.726
flat angles P-C4'-P energy: -18.254
tors. eta vs tors. theta energy: -19.950
Dist. restrs. and SS energy: 6.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 3
Temperature: 0.950000
Total energy: -372.618085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.618085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.568061 (E_RNA)
where:
Base-Base interactions energy: -270.555
where: short stacking energy: -97.027
Base-Backbone interact. energy: -0.738
local terms energy: -113.599668
where:
bonds (distance) C4'-P energy: -24.988
bonds (distance) P-C4' energy: -27.689
flat angles C4'-P-C4' energy: -25.795
flat angles P-C4'-P energy: -12.084
tors. eta vs tors. theta energy: -23.044
Dist. restrs. and SS energy: 9.950 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.324 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 3
Temperature: 1.000000
Total energy: -353.946579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.946579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.229706 (E_RNA)
where:
Base-Base interactions energy: -253.948
where: short stacking energy: -95.802
Base-Backbone interact. energy: 1.185
local terms energy: -112.466477
where:
bonds (distance) C4'-P energy: -27.183
bonds (distance) P-C4' energy: -26.521
flat angles C4'-P-C4' energy: -16.999
flat angles P-C4'-P energy: -19.759
tors. eta vs tors. theta energy: -22.004
Dist. restrs. and SS energy: 11.283 (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: 5
=====================================
Write number: 3
Temperature: 1.050000
Total energy: -397.871498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.871498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.611189 (E_RNA)
where:
Base-Base interactions energy: -297.376
where: short stacking energy: -105.574
Base-Backbone interact. energy: -0.118
local terms energy: -106.117620
where:
bonds (distance) C4'-P energy: -28.586
bonds (distance) P-C4' energy: -18.885
flat angles C4'-P-C4' energy: -25.213
flat angles P-C4'-P energy: -10.213
tors. eta vs tors. theta energy: -23.220
Dist. restrs. and SS energy: 5.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 3
Temperature: 1.100000
Total energy: -394.888500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.888500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.090002 (E_RNA)
where:
Base-Base interactions energy: -300.337
where: short stacking energy: -103.651
Base-Backbone interact. energy: 1.057
local terms energy: -101.809769
where:
bonds (distance) C4'-P energy: -26.907
bonds (distance) P-C4' energy: -30.181
flat angles C4'-P-C4' energy: -16.717
flat angles P-C4'-P energy: -10.153
tors. eta vs tors. theta energy: -17.852
Dist. restrs. and SS energy: 6.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 3
Temperature: 1.150000
Total energy: -389.960153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.960153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.519417 (E_RNA)
where:
Base-Base interactions energy: -286.178
where: short stacking energy: -110.249
Base-Backbone interact. energy: -0.231
local terms energy: -112.110447
where:
bonds (distance) C4'-P energy: -22.182
bonds (distance) P-C4' energy: -22.549
flat angles C4'-P-C4' energy: -18.883
flat angles P-C4'-P energy: -15.033
tors. eta vs tors. theta energy: -33.464
Dist. restrs. and SS energy: 8.559 (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: 3
Temperature: 1.200000
Total energy: -352.996456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.996456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.413572 (E_RNA)
where:
Base-Base interactions energy: -278.804
where: short stacking energy: -107.770
Base-Backbone interact. energy: -0.900
local terms energy: -87.709651
where:
bonds (distance) C4'-P energy: -15.525
bonds (distance) P-C4' energy: -26.466
flat angles C4'-P-C4' energy: -12.904
flat angles P-C4'-P energy: -9.568
tors. eta vs tors. theta energy: -23.247
Dist. restrs. and SS energy: 14.417 (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: 8
=====================================
Write number: 3
Temperature: 1.250000
Total energy: -403.281908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.281908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.643111 (E_RNA)
where:
Base-Base interactions energy: -288.163
where: short stacking energy: -115.605
Base-Backbone interact. energy: -1.238
local terms energy: -127.241507
where:
bonds (distance) C4'-P energy: -25.561
bonds (distance) P-C4' energy: -25.616
flat angles C4'-P-C4' energy: -21.077
flat angles P-C4'-P energy: -21.828
tors. eta vs tors. theta energy: -33.160
Dist. restrs. and SS energy: 13.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 3
Temperature: 1.300000
Total energy: -368.174341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.174341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.652089 (E_RNA)
where:
Base-Base interactions energy: -260.091
where: short stacking energy: -96.705
Base-Backbone interact. energy: -0.168
local terms energy: -111.393091
where:
bonds (distance) C4'-P energy: -24.447
bonds (distance) P-C4' energy: -24.096
flat angles C4'-P-C4' energy: -24.684
flat angles P-C4'-P energy: -12.958
tors. eta vs tors. theta energy: -25.207
Dist. restrs. and SS energy: 3.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 3
Temperature: 1.350000
Total energy: -339.312404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.312404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.745517 (E_RNA)
where:
Base-Base interactions energy: -240.383
where: short stacking energy: -92.849
Base-Backbone interact. energy: -0.877
local terms energy: -115.710714
where:
bonds (distance) C4'-P energy: -22.889
bonds (distance) P-C4' energy: -29.464
flat angles C4'-P-C4' energy: -21.407
flat angles P-C4'-P energy: -13.163
tors. eta vs tors. theta energy: -28.787
Dist. restrs. and SS energy: 17.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 4
Temperature: 0.900000
Total energy: -390.055479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.055479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.137767 (E_RNA)
where:
Base-Base interactions energy: -283.845
where: short stacking energy: -101.357
Base-Backbone interact. energy: -0.307
local terms energy: -113.237905
where:
bonds (distance) C4'-P energy: -23.428
bonds (distance) P-C4' energy: -23.818
flat angles C4'-P-C4' energy: -28.818
flat angles P-C4'-P energy: -18.682
tors. eta vs tors. theta energy: -18.491
Dist. restrs. and SS energy: 7.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 4
Temperature: 0.950000
Total energy: -401.521895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.521895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.205643 (E_RNA)
where:
Base-Base interactions energy: -305.331
where: short stacking energy: -98.110
Base-Backbone interact. energy: -0.207
local terms energy: -108.667508
where:
bonds (distance) C4'-P energy: -20.856
bonds (distance) P-C4' energy: -25.190
flat angles C4'-P-C4' energy: -28.754
flat angles P-C4'-P energy: -15.073
tors. eta vs tors. theta energy: -18.794
Dist. restrs. and SS energy: 12.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 4
Temperature: 1.000000
Total energy: -418.169637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.169637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.932879 (E_RNA)
where:
Base-Base interactions energy: -297.746
where: short stacking energy: -105.614
Base-Backbone interact. energy: 0.092
local terms energy: -126.414629
where:
bonds (distance) C4'-P energy: -30.943
bonds (distance) P-C4' energy: -27.913
flat angles C4'-P-C4' energy: -25.113
flat angles P-C4'-P energy: -14.437
tors. eta vs tors. theta energy: -28.008
Dist. restrs. and SS energy: 5.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 4
Temperature: 1.050000
Total energy: -422.582228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.582228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.919162 (E_RNA)
where:
Base-Base interactions energy: -313.960
where: short stacking energy: -117.383
Base-Backbone interact. energy: -0.212
local terms energy: -113.747049
where:
bonds (distance) C4'-P energy: -21.388
bonds (distance) P-C4' energy: -27.312
flat angles C4'-P-C4' energy: -24.569
flat angles P-C4'-P energy: -14.070
tors. eta vs tors. theta energy: -26.408
Dist. restrs. and SS energy: 5.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 4
Temperature: 1.100000
Total energy: -396.586867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.586867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.299675 (E_RNA)
where:
Base-Base interactions energy: -301.431
where: short stacking energy: -115.532
Base-Backbone interact. energy: -0.255
local terms energy: -104.125550
where:
bonds (distance) C4'-P energy: -21.140
bonds (distance) P-C4' energy: -22.668
flat angles C4'-P-C4' energy: -25.287
flat angles P-C4'-P energy: -11.517
tors. eta vs tors. theta energy: -23.513
Dist. restrs. and SS energy: 5.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.512 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 4
Temperature: 1.150000
Total energy: -412.487639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.487639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.091848 (E_RNA)
where:
Base-Base interactions energy: -308.457
where: short stacking energy: -99.512
Base-Backbone interact. energy: 0.706
local terms energy: -107.524485
where:
bonds (distance) C4'-P energy: -19.323
bonds (distance) P-C4' energy: -25.952
flat angles C4'-P-C4' energy: -16.581
flat angles P-C4'-P energy: -17.505
tors. eta vs tors. theta energy: -28.163
Dist. restrs. and SS energy: 2.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 4
Temperature: 1.200000
Total energy: -420.025483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.025483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.603370 (E_RNA)
where:
Base-Base interactions energy: -306.421
where: short stacking energy: -109.750
Base-Backbone interact. energy: -0.096
local terms energy: -121.086186
where:
bonds (distance) C4'-P energy: -27.921
bonds (distance) P-C4' energy: -22.447
flat angles C4'-P-C4' energy: -25.912
flat angles P-C4'-P energy: -14.022
tors. eta vs tors. theta energy: -30.784
Dist. restrs. and SS energy: 7.578 (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: 6
=====================================
Write number: 4
Temperature: 1.250000
Total energy: -360.593189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.593189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.630084 (E_RNA)
where:
Base-Base interactions energy: -266.046
where: short stacking energy: -97.069
Base-Backbone interact. energy: 0.832
local terms energy: -102.416038
where:
bonds (distance) C4'-P energy: -19.748
bonds (distance) P-C4' energy: -27.202
flat angles C4'-P-C4' energy: -21.104
flat angles P-C4'-P energy: -14.013
tors. eta vs tors. theta energy: -20.348
Dist. restrs. and SS energy: 7.037 (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: 9
=====================================
Write number: 4
Temperature: 1.300000
Total energy: -402.461880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.461880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.544191 (E_RNA)
where:
Base-Base interactions energy: -309.435
where: short stacking energy: -116.765
Base-Backbone interact. energy: -0.116
local terms energy: -103.884567
where:
bonds (distance) C4'-P energy: -14.042
bonds (distance) P-C4' energy: -23.945
flat angles C4'-P-C4' energy: -25.168
flat angles P-C4'-P energy: -11.841
tors. eta vs tors. theta energy: -28.888
Dist. restrs. and SS energy: 8.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.892 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 4
Temperature: 1.350000
Total energy: -376.773515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.773515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.992472 (E_RNA)
where:
Base-Base interactions energy: -276.797
where: short stacking energy: -96.127
Base-Backbone interact. energy: 2.791
local terms energy: -106.987217
where:
bonds (distance) C4'-P energy: -20.918
bonds (distance) P-C4' energy: -20.430
flat angles C4'-P-C4' energy: -28.133
flat angles P-C4'-P energy: -12.826
tors. eta vs tors. theta energy: -24.679
Dist. restrs. and SS energy: 4.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 5
Temperature: 0.900000
Total energy: -398.929000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.929000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.901805 (E_RNA)
where:
Base-Base interactions energy: -298.310
where: short stacking energy: -109.240
Base-Backbone interact. energy: 0.198
local terms energy: -108.789647
where:
bonds (distance) C4'-P energy: -22.219
bonds (distance) P-C4' energy: -26.080
flat angles C4'-P-C4' energy: -21.771
flat angles P-C4'-P energy: -15.223
tors. eta vs tors. theta energy: -23.498
Dist. restrs. and SS energy: 7.973 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 5
Temperature: 0.950000
Total energy: -431.243796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.243796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.174211 (E_RNA)
where:
Base-Base interactions energy: -324.511
where: short stacking energy: -116.466
Base-Backbone interact. energy: 2.596
local terms energy: -114.488511
where:
bonds (distance) C4'-P energy: -28.662
bonds (distance) P-C4' energy: -21.654
flat angles C4'-P-C4' energy: -26.887
flat angles P-C4'-P energy: -13.226
tors. eta vs tors. theta energy: -24.060
Dist. restrs. and SS energy: 4.930 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 5
Temperature: 1.000000
Total energy: -425.620846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.620846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.535728 (E_RNA)
where:
Base-Base interactions energy: -322.687
where: short stacking energy: -118.725
Base-Backbone interact. energy: -0.657
local terms energy: -113.977314
where:
bonds (distance) C4'-P energy: -22.790
bonds (distance) P-C4' energy: -30.067
flat angles C4'-P-C4' energy: -21.917
flat angles P-C4'-P energy: -13.713
tors. eta vs tors. theta energy: -25.490
Dist. restrs. and SS energy: 9.915 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.785 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 5
Temperature: 1.050000
Total energy: -430.637801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.637801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.115612 (E_RNA)
where:
Base-Base interactions energy: -315.143
where: short stacking energy: -125.771
Base-Backbone interact. energy: -0.600
local terms energy: -117.604038
where:
bonds (distance) C4'-P energy: -28.403
bonds (distance) P-C4' energy: -22.905
flat angles C4'-P-C4' energy: -24.728
flat angles P-C4'-P energy: -16.663
tors. eta vs tors. theta energy: -24.905
Dist. restrs. and SS energy: 2.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 5
Temperature: 1.100000
Total energy: -423.333854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.333854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.549513 (E_RNA)
where:
Base-Base interactions energy: -306.053
where: short stacking energy: -118.552
Base-Backbone interact. energy: -1.087
local terms energy: -126.409856
where:
bonds (distance) C4'-P energy: -25.156
bonds (distance) P-C4' energy: -27.145
flat angles C4'-P-C4' energy: -27.534
flat angles P-C4'-P energy: -20.366
tors. eta vs tors. theta energy: -26.209
Dist. restrs. and SS energy: 10.216 (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: 8
=====================================
Write number: 5
Temperature: 1.150000
Total energy: -426.122921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.122921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.182555 (E_RNA)
where:
Base-Base interactions energy: -311.509
where: short stacking energy: -121.419
Base-Backbone interact. energy: 0.177
local terms energy: -117.850611
where:
bonds (distance) C4'-P energy: -24.779
bonds (distance) P-C4' energy: -24.571
flat angles C4'-P-C4' energy: -24.266
flat angles P-C4'-P energy: -15.636
tors. eta vs tors. theta energy: -28.598
Dist. restrs. and SS energy: 3.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 5
Temperature: 1.200000
Total energy: -430.275540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.275540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.988274 (E_RNA)
where:
Base-Base interactions energy: -322.340
where: short stacking energy: -110.417
Base-Backbone interact. energy: 1.492
local terms energy: -114.293173
where:
bonds (distance) C4'-P energy: -25.267
bonds (distance) P-C4' energy: -22.128
flat angles C4'-P-C4' energy: -21.012
flat angles P-C4'-P energy: -18.262
tors. eta vs tors. theta energy: -27.624
Dist. restrs. and SS energy: 4.713 (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: 9
=====================================
Write number: 5
Temperature: 1.250000
Total energy: -445.899741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.899741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.970492 (E_RNA)
where:
Base-Base interactions energy: -333.343
where: short stacking energy: -131.424
Base-Backbone interact. energy: -0.924
local terms energy: -116.704010
where:
bonds (distance) C4'-P energy: -25.105
bonds (distance) P-C4' energy: -15.436
flat angles C4'-P-C4' energy: -19.158
flat angles P-C4'-P energy: -21.265
tors. eta vs tors. theta energy: -35.741
Dist. restrs. and SS energy: 5.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 5
Temperature: 1.300000
Total energy: -358.559511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.559511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.765338 (E_RNA)
where:
Base-Base interactions energy: -280.294
where: short stacking energy: -96.521
Base-Backbone interact. energy: -0.863
local terms energy: -88.608763
where:
bonds (distance) C4'-P energy: -10.988
bonds (distance) P-C4' energy: -19.826
flat angles C4'-P-C4' energy: -14.704
flat angles P-C4'-P energy: -21.368
tors. eta vs tors. theta energy: -21.723
Dist. restrs. and SS energy: 11.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 5
Temperature: 1.350000
Total energy: -410.895280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.895280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.196701 (E_RNA)
where:
Base-Base interactions energy: -300.496
where: short stacking energy: -104.945
Base-Backbone interact. energy: 0.296
local terms energy: -112.996829
where:
bonds (distance) C4'-P energy: -26.293
bonds (distance) P-C4' energy: -30.090
flat angles C4'-P-C4' energy: -16.681
flat angles P-C4'-P energy: -10.821
tors. eta vs tors. theta energy: -29.111
Dist. restrs. and SS energy: 2.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 6
Temperature: 0.900000
Total energy: -426.500976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.500976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.678381 (E_RNA)
where:
Base-Base interactions energy: -301.765
where: short stacking energy: -130.261
Base-Backbone interact. energy: -0.348
local terms energy: -130.565703
where:
bonds (distance) C4'-P energy: -29.067
bonds (distance) P-C4' energy: -19.831
flat angles C4'-P-C4' energy: -29.453
flat angles P-C4'-P energy: -20.961
tors. eta vs tors. theta energy: -31.253
Dist. restrs. and SS energy: 6.177 (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: 1
=====================================
Write number: 6
Temperature: 0.950000
Total energy: -436.434356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.434356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.021482 (E_RNA)
where:
Base-Base interactions energy: -315.240
where: short stacking energy: -108.821
Base-Backbone interact. energy: -2.250
local terms energy: -122.869208
where:
bonds (distance) C4'-P energy: -24.869
bonds (distance) P-C4' energy: -32.626
flat angles C4'-P-C4' energy: -23.305
flat angles P-C4'-P energy: -14.657
tors. eta vs tors. theta energy: -27.412
Dist. restrs. and SS energy: 2.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.337 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 6
Temperature: 1.000000
Total energy: -449.840416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.840416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.398250 (E_RNA)
where:
Base-Base interactions energy: -335.715
where: short stacking energy: -137.556
Base-Backbone interact. energy: -1.020
local terms energy: -120.194800
where:
bonds (distance) C4'-P energy: -25.750
bonds (distance) P-C4' energy: -24.916
flat angles C4'-P-C4' energy: -19.748
flat angles P-C4'-P energy: -21.348
tors. eta vs tors. theta energy: -28.434
Dist. restrs. and SS energy: 4.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.532 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 6
Temperature: 1.050000
Total energy: -435.939193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.939193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.839957 (E_RNA)
where:
Base-Base interactions energy: -317.121
where: short stacking energy: -115.765
Base-Backbone interact. energy: -0.986
local terms energy: -123.732341
where:
bonds (distance) C4'-P energy: -27.120
bonds (distance) P-C4' energy: -27.997
flat angles C4'-P-C4' energy: -15.122
flat angles P-C4'-P energy: -23.542
tors. eta vs tors. theta energy: -29.952
Dist. restrs. and SS energy: 5.901 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 6
Temperature: 1.100000
Total energy: -447.482445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.482445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.149295 (E_RNA)
where:
Base-Base interactions energy: -338.885
where: short stacking energy: -124.873
Base-Backbone interact. energy: -0.248
local terms energy: -110.216042
where:
bonds (distance) C4'-P energy: -15.668
bonds (distance) P-C4' energy: -19.104
flat angles C4'-P-C4' energy: -28.597
flat angles P-C4'-P energy: -15.381
tors. eta vs tors. theta energy: -31.465
Dist. restrs. and SS energy: 1.667 (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: 8
=====================================
Write number: 6
Temperature: 1.150000
Total energy: -428.785150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.785150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.649714 (E_RNA)
where:
Base-Base interactions energy: -328.632
where: short stacking energy: -108.639
Base-Backbone interact. energy: -0.087
local terms energy: -101.930113
where:
bonds (distance) C4'-P energy: -22.846
bonds (distance) P-C4' energy: -19.847
flat angles C4'-P-C4' energy: -14.423
flat angles P-C4'-P energy: -20.129
tors. eta vs tors. theta energy: -24.684
Dist. restrs. and SS energy: 1.865 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 6
Temperature: 1.200000
Total energy: -451.338929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.338929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.269821 (E_RNA)
where:
Base-Base interactions energy: -326.768
where: short stacking energy: -127.290
Base-Backbone interact. energy: -0.296
local terms energy: -131.205558
where:
bonds (distance) C4'-P energy: -23.166
bonds (distance) P-C4' energy: -24.548
flat angles C4'-P-C4' energy: -29.682
flat angles P-C4'-P energy: -20.816
tors. eta vs tors. theta energy: -32.994
Dist. restrs. and SS energy: 6.931 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 6
Temperature: 1.250000
Total energy: -428.770945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.770945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.907951 (E_RNA)
where:
Base-Base interactions energy: -328.903
where: short stacking energy: -124.820
Base-Backbone interact. energy: -0.297
local terms energy: -105.148767
where:
bonds (distance) C4'-P energy: -17.440
bonds (distance) P-C4' energy: -17.703
flat angles C4'-P-C4' energy: -24.935
flat angles P-C4'-P energy: -15.752
tors. eta vs tors. theta energy: -29.318
Dist. restrs. and SS energy: 5.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 6
Temperature: 1.300000
Total energy: -418.121374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.121374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.469659 (E_RNA)
where:
Base-Base interactions energy: -320.720
where: short stacking energy: -115.020
Base-Backbone interact. energy: 5.192
local terms energy: -105.942020
where:
bonds (distance) C4'-P energy: -17.752
bonds (distance) P-C4' energy: -21.546
flat angles C4'-P-C4' energy: -26.020
flat angles P-C4'-P energy: -9.447
tors. eta vs tors. theta energy: -31.177
Dist. restrs. and SS energy: 3.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 6
Temperature: 1.350000
Total energy: -353.754605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.754605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.438408 (E_RNA)
where:
Base-Base interactions energy: -281.353
where: short stacking energy: -92.575
Base-Backbone interact. energy: 0.595
local terms energy: -83.681110
where:
bonds (distance) C4'-P energy: -14.227
bonds (distance) P-C4' energy: -30.565
flat angles C4'-P-C4' energy: -6.536
flat angles P-C4'-P energy: -11.665
tors. eta vs tors. theta energy: -20.687
Dist. restrs. and SS energy: 10.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 7
Temperature: 0.900000
Total energy: -436.470165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.470165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.781911 (E_RNA)
where:
Base-Base interactions energy: -315.389
where: short stacking energy: -114.287
Base-Backbone interact. energy: -0.162
local terms energy: -130.230463
where:
bonds (distance) C4'-P energy: -30.726
bonds (distance) P-C4' energy: -32.407
flat angles C4'-P-C4' energy: -21.666
flat angles P-C4'-P energy: -16.537
tors. eta vs tors. theta energy: -28.895
Dist. restrs. and SS energy: 9.312 (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: 4
=====================================
Write number: 7
Temperature: 0.950000
Total energy: -474.524106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.524106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.053208 (E_RNA)
where:
Base-Base interactions energy: -347.146
where: short stacking energy: -133.225
Base-Backbone interact. energy: -0.343
local terms energy: -131.819454
where:
bonds (distance) C4'-P energy: -26.575
bonds (distance) P-C4' energy: -25.425
flat angles C4'-P-C4' energy: -27.512
flat angles P-C4'-P energy: -18.839
tors. eta vs tors. theta energy: -33.469
Dist. restrs. and SS energy: 2.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.255 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 7
Temperature: 1.000000
Total energy: -456.921217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.921217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.378183 (E_RNA)
where:
Base-Base interactions energy: -331.513
where: short stacking energy: -123.401
Base-Backbone interact. energy: -1.067
local terms energy: -129.798068
where:
bonds (distance) C4'-P energy: -28.663
bonds (distance) P-C4' energy: -24.559
flat angles C4'-P-C4' energy: -33.750
flat angles P-C4'-P energy: -16.743
tors. eta vs tors. theta energy: -26.084
Dist. restrs. and SS energy: 5.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 7
Temperature: 1.050000
Total energy: -447.551263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.551263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.118048 (E_RNA)
where:
Base-Base interactions energy: -333.095
where: short stacking energy: -136.963
Base-Backbone interact. energy: -0.407
local terms energy: -123.615866
where:
bonds (distance) C4'-P energy: -24.873
bonds (distance) P-C4' energy: -28.281
flat angles C4'-P-C4' energy: -22.149
flat angles P-C4'-P energy: -10.849
tors. eta vs tors. theta energy: -37.464
Dist. restrs. and SS energy: 9.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 7
Temperature: 1.100000
Total energy: -456.111884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.111884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.925312 (E_RNA)
where:
Base-Base interactions energy: -336.387
where: short stacking energy: -132.209
Base-Backbone interact. energy: 0.692
local terms energy: -128.229753
where:
bonds (distance) C4'-P energy: -23.468
bonds (distance) P-C4' energy: -25.033
flat angles C4'-P-C4' energy: -24.748
flat angles P-C4'-P energy: -24.554
tors. eta vs tors. theta energy: -30.426
Dist. restrs. and SS energy: 7.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 7
Temperature: 1.150000
Total energy: -468.195084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.195084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.423655 (E_RNA)
where:
Base-Base interactions energy: -346.295
where: short stacking energy: -138.575
Base-Backbone interact. energy: -1.038
local terms energy: -126.090620
where:
bonds (distance) C4'-P energy: -26.495
bonds (distance) P-C4' energy: -15.445
flat angles C4'-P-C4' energy: -27.018
flat angles P-C4'-P energy: -19.486
tors. eta vs tors. theta energy: -37.647
Dist. restrs. and SS energy: 5.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 7
Temperature: 1.200000
Total energy: -415.236640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.236640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.932789 (E_RNA)
where:
Base-Base interactions energy: -308.671
where: short stacking energy: -116.436
Base-Backbone interact. energy: 0.018
local terms energy: -110.280090
where:
bonds (distance) C4'-P energy: -23.455
bonds (distance) P-C4' energy: -21.735
flat angles C4'-P-C4' energy: -24.507
flat angles P-C4'-P energy: -14.221
tors. eta vs tors. theta energy: -26.362
Dist. restrs. and SS energy: 3.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 7
Temperature: 1.250000
Total energy: -433.590723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.590723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.280356 (E_RNA)
where:
Base-Base interactions energy: -318.899
where: short stacking energy: -117.758
Base-Backbone interact. energy: 0.414
local terms energy: -122.183286
where:
bonds (distance) C4'-P energy: -28.902
bonds (distance) P-C4' energy: -26.589
flat angles C4'-P-C4' energy: -19.018
flat angles P-C4'-P energy: -18.380
tors. eta vs tors. theta energy: -29.294
Dist. restrs. and SS energy: 4.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.388 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 7
Temperature: 1.300000
Total energy: -423.022609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.022609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.610512 (E_RNA)
where:
Base-Base interactions energy: -310.612
where: short stacking energy: -118.035
Base-Backbone interact. energy: -0.023
local terms energy: -119.975656
where:
bonds (distance) C4'-P energy: -20.869
bonds (distance) P-C4' energy: -31.331
flat angles C4'-P-C4' energy: -25.115
flat angles P-C4'-P energy: -14.770
tors. eta vs tors. theta energy: -27.891
Dist. restrs. and SS energy: 7.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 7
Temperature: 1.350000
Total energy: -362.732452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.732452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.850959 (E_RNA)
where:
Base-Base interactions energy: -269.357
where: short stacking energy: -98.142
Base-Backbone interact. energy: 0.477
local terms energy: -106.971303
where:
bonds (distance) C4'-P energy: -23.844
bonds (distance) P-C4' energy: -27.045
flat angles C4'-P-C4' energy: -28.590
flat angles P-C4'-P energy: -9.458
tors. eta vs tors. theta energy: -18.034
Dist. restrs. and SS energy: 13.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 8
Temperature: 0.900000
Total energy: -490.859610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.859610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.949857 (E_RNA)
where:
Base-Base interactions energy: -355.675
where: short stacking energy: -136.644
Base-Backbone interact. energy: -0.544
local terms energy: -137.730733
where:
bonds (distance) C4'-P energy: -26.728
bonds (distance) P-C4' energy: -28.726
flat angles C4'-P-C4' energy: -27.299
flat angles P-C4'-P energy: -20.982
tors. eta vs tors. theta energy: -33.995
Dist. restrs. and SS energy: 3.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 8
Temperature: 0.950000
Total energy: -429.392739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.392739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.761518 (E_RNA)
where:
Base-Base interactions energy: -304.655
where: short stacking energy: -123.086
Base-Backbone interact. energy: -0.282
local terms energy: -131.824193
where:
bonds (distance) C4'-P energy: -27.689
bonds (distance) P-C4' energy: -29.775
flat angles C4'-P-C4' energy: -22.235
flat angles P-C4'-P energy: -19.468
tors. eta vs tors. theta energy: -32.657
Dist. restrs. and SS energy: 7.369 (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: 8
Temperature: 1.000000
Total energy: -474.918669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.918669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.692764 (E_RNA)
where:
Base-Base interactions energy: -345.418
where: short stacking energy: -125.198
Base-Backbone interact. energy: -0.011
local terms energy: -132.264094
where:
bonds (distance) C4'-P energy: -29.101
bonds (distance) P-C4' energy: -20.437
flat angles C4'-P-C4' energy: -32.199
flat angles P-C4'-P energy: -17.573
tors. eta vs tors. theta energy: -32.954
Dist. restrs. and SS energy: 2.774 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 8
Temperature: 1.050000
Total energy: -465.545046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.545046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.907329 (E_RNA)
where:
Base-Base interactions energy: -345.698
where: short stacking energy: -130.895
Base-Backbone interact. energy: -0.128
local terms energy: -122.081300
where:
bonds (distance) C4'-P energy: -20.948
bonds (distance) P-C4' energy: -28.321
flat angles C4'-P-C4' energy: -23.675
flat angles P-C4'-P energy: -13.780
tors. eta vs tors. theta energy: -35.357
Dist. restrs. and SS energy: 2.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 8
Temperature: 1.100000
Total energy: -482.779815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.779815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.481196 (E_RNA)
where:
Base-Base interactions energy: -355.142
where: short stacking energy: -137.174
Base-Backbone interact. energy: 0.825
local terms energy: -132.164419
where:
bonds (distance) C4'-P energy: -17.065
bonds (distance) P-C4' energy: -31.111
flat angles C4'-P-C4' energy: -28.337
flat angles P-C4'-P energy: -18.462
tors. eta vs tors. theta energy: -37.190
Dist. restrs. and SS energy: 3.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 8
Temperature: 1.150000
Total energy: -442.530981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.530981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.540417 (E_RNA)
where:
Base-Base interactions energy: -329.183
where: short stacking energy: -116.759
Base-Backbone interact. energy: -2.239
local terms energy: -117.118907
where:
bonds (distance) C4'-P energy: -23.825
bonds (distance) P-C4' energy: -26.291
flat angles C4'-P-C4' energy: -19.991
flat angles P-C4'-P energy: -19.182
tors. eta vs tors. theta energy: -27.830
Dist. restrs. and SS energy: 6.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 8
Temperature: 1.200000
Total energy: -460.961210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.961210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.853854 (E_RNA)
where:
Base-Base interactions energy: -332.934
where: short stacking energy: -130.391
Base-Backbone interact. energy: -0.370
local terms energy: -132.549412
where:
bonds (distance) C4'-P energy: -24.492
bonds (distance) P-C4' energy: -26.425
flat angles C4'-P-C4' energy: -25.789
flat angles P-C4'-P energy: -20.095
tors. eta vs tors. theta energy: -35.748
Dist. restrs. and SS energy: 4.893 (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: 8
=====================================
Write number: 8
Temperature: 1.250000
Total energy: -414.021501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.021501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.739366 (E_RNA)
where:
Base-Base interactions energy: -302.318
where: short stacking energy: -115.781
Base-Backbone interact. energy: -0.215
local terms energy: -118.206490
where:
bonds (distance) C4'-P energy: -19.168
bonds (distance) P-C4' energy: -24.072
flat angles C4'-P-C4' energy: -27.027
flat angles P-C4'-P energy: -18.476
tors. eta vs tors. theta energy: -29.464
Dist. restrs. and SS energy: 6.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 8
Temperature: 1.300000
Total energy: -407.328790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.328790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.909690 (E_RNA)
where:
Base-Base interactions energy: -284.678
where: short stacking energy: -114.289
Base-Backbone interact. energy: -0.234
local terms energy: -129.997877
where:
bonds (distance) C4'-P energy: -27.850
bonds (distance) P-C4' energy: -24.894
flat angles C4'-P-C4' energy: -26.678
flat angles P-C4'-P energy: -17.171
tors. eta vs tors. theta energy: -33.405
Dist. restrs. and SS energy: 7.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 8
Temperature: 1.350000
Total energy: -386.167345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.167345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.494355 (E_RNA)
where:
Base-Base interactions energy: -299.095
where: short stacking energy: -105.171
Base-Backbone interact. energy: 2.608
local terms energy: -93.007644
where:
bonds (distance) C4'-P energy: -12.750
bonds (distance) P-C4' energy: -24.220
flat angles C4'-P-C4' energy: -12.587
flat angles P-C4'-P energy: -18.129
tors. eta vs tors. theta energy: -25.321
Dist. restrs. and SS energy: 3.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 9
Temperature: 0.900000
Total energy: -502.719866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.719866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.497639 (E_RNA)
where:
Base-Base interactions energy: -367.226
where: short stacking energy: -144.046
Base-Backbone interact. energy: -0.803
local terms energy: -138.468718
where:
bonds (distance) C4'-P energy: -23.009
bonds (distance) P-C4' energy: -30.929
flat angles C4'-P-C4' energy: -27.472
flat angles P-C4'-P energy: -21.106
tors. eta vs tors. theta energy: -35.953
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: 2, replica: 1
=====================================
Write number: 9
Temperature: 0.950000
Total energy: -505.441634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.441634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.798714 (E_RNA)
where:
Base-Base interactions energy: -369.710
where: short stacking energy: -140.063
Base-Backbone interact. energy: -0.043
local terms energy: -139.045812
where:
bonds (distance) C4'-P energy: -30.573
bonds (distance) P-C4' energy: -29.671
flat angles C4'-P-C4' energy: -24.507
flat angles P-C4'-P energy: -16.556
tors. eta vs tors. theta energy: -37.738
Dist. restrs. and SS energy: 3.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 9
Temperature: 1.000000
Total energy: -434.535908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.535908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.096192 (E_RNA)
where:
Base-Base interactions energy: -312.384
where: short stacking energy: -109.192
Base-Backbone interact. energy: -0.536
local terms energy: -127.176347
where:
bonds (distance) C4'-P energy: -25.775
bonds (distance) P-C4' energy: -31.824
flat angles C4'-P-C4' energy: -21.762
flat angles P-C4'-P energy: -17.887
tors. eta vs tors. theta energy: -29.929
Dist. restrs. and SS energy: 5.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 9
Temperature: 1.050000
Total energy: -483.428517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.428517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.409772 (E_RNA)
where:
Base-Base interactions energy: -351.386
where: short stacking energy: -136.445
Base-Backbone interact. energy: 0.018
local terms energy: -135.816454
where:
bonds (distance) C4'-P energy: -25.304
bonds (distance) P-C4' energy: -29.512
flat angles C4'-P-C4' energy: -22.027
flat angles P-C4'-P energy: -23.200
tors. eta vs tors. theta energy: -35.774
Dist. restrs. and SS energy: 2.981 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.775 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 9
Temperature: 1.100000
Total energy: -462.695531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.695531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.053253 (E_RNA)
where:
Base-Base interactions energy: -334.071
where: short stacking energy: -118.587
Base-Backbone interact. energy: 1.174
local terms energy: -132.155991
where:
bonds (distance) C4'-P energy: -31.329
bonds (distance) P-C4' energy: -20.471
flat angles C4'-P-C4' energy: -29.791
flat angles P-C4'-P energy: -18.929
tors. eta vs tors. theta energy: -31.636
Dist. restrs. and SS energy: 2.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 9
Temperature: 1.150000
Total energy: -481.130245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.130245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.315400 (E_RNA)
where:
Base-Base interactions energy: -342.711
where: short stacking energy: -136.047
Base-Backbone interact. energy: -0.153
local terms energy: -144.530239
where:
bonds (distance) C4'-P energy: -22.276
bonds (distance) P-C4' energy: -28.052
flat angles C4'-P-C4' energy: -29.406
flat angles P-C4'-P energy: -26.337
tors. eta vs tors. theta energy: -38.459
Dist. restrs. and SS energy: 6.185 (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: 2
=====================================
Write number: 9
Temperature: 1.200000
Total energy: -442.053380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.053380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.869884 (E_RNA)
where:
Base-Base interactions energy: -321.689
where: short stacking energy: -123.002
Base-Backbone interact. energy: -0.256
local terms energy: -122.925708
where:
bonds (distance) C4'-P energy: -24.662
bonds (distance) P-C4' energy: -25.222
flat angles C4'-P-C4' energy: -26.141
flat angles P-C4'-P energy: -13.823
tors. eta vs tors. theta energy: -33.078
Dist. restrs. and SS energy: 2.817 (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: 10
=====================================
Write number: 9
Temperature: 1.250000
Total energy: -446.406313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.406313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.363595 (E_RNA)
where:
Base-Base interactions energy: -328.690
where: short stacking energy: -118.003
Base-Backbone interact. energy: 1.287
local terms energy: -124.960919
where:
bonds (distance) C4'-P energy: -24.389
bonds (distance) P-C4' energy: -22.901
flat angles C4'-P-C4' energy: -26.399
flat angles P-C4'-P energy: -20.277
tors. eta vs tors. theta energy: -30.995
Dist. restrs. and SS energy: 5.957 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 9
Temperature: 1.300000
Total energy: -411.404318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.404318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.228324 (E_RNA)
where:
Base-Base interactions energy: -302.153
where: short stacking energy: -111.484
Base-Backbone interact. energy: -1.553
local terms energy: -113.521644
where:
bonds (distance) C4'-P energy: -24.442
bonds (distance) P-C4' energy: -22.526
flat angles C4'-P-C4' energy: -25.839
flat angles P-C4'-P energy: -16.433
tors. eta vs tors. theta energy: -24.282
Dist. restrs. and SS energy: 5.824 (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: 6
=====================================
Write number: 9
Temperature: 1.350000
Total energy: -391.112189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.112189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.380608 (E_RNA)
where:
Base-Base interactions energy: -287.400
where: short stacking energy: -107.433
Base-Backbone interact. energy: -0.871
local terms energy: -113.109662
where:
bonds (distance) C4'-P energy: -21.800
bonds (distance) P-C4' energy: -20.992
flat angles C4'-P-C4' energy: -21.455
flat angles P-C4'-P energy: -19.589
tors. eta vs tors. theta energy: -29.274
Dist. restrs. and SS energy: 10.268 (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: 10
Temperature: 0.900000
Total energy: -523.786271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.786271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.793922 (E_RNA)
where:
Base-Base interactions energy: -379.574
where: short stacking energy: -145.333
Base-Backbone interact. energy: 0.210
local terms energy: -147.430135
where:
bonds (distance) C4'-P energy: -26.697
bonds (distance) P-C4' energy: -24.299
flat angles C4'-P-C4' energy: -30.935
flat angles P-C4'-P energy: -23.348
tors. eta vs tors. theta energy: -42.152
Dist. restrs. and SS energy: 3.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 10
Temperature: 0.950000
Total energy: -513.495011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.495011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.813801 (E_RNA)
where:
Base-Base interactions energy: -387.830
where: short stacking energy: -144.545
Base-Backbone interact. energy: -0.069
local terms energy: -125.984254
where:
bonds (distance) C4'-P energy: -27.314
bonds (distance) P-C4' energy: -23.154
flat angles C4'-P-C4' energy: -21.381
flat angles P-C4'-P energy: -18.875
tors. eta vs tors. theta energy: -35.260
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 10
Temperature: 1.000000
Total energy: -505.628863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.628863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.291095 (E_RNA)
where:
Base-Base interactions energy: -358.943
where: short stacking energy: -136.558
Base-Backbone interact. energy: -0.321
local terms energy: -149.118762
where:
bonds (distance) C4'-P energy: -30.991
bonds (distance) P-C4' energy: -24.789
flat angles C4'-P-C4' energy: -32.418
flat angles P-C4'-P energy: -22.933
tors. eta vs tors. theta energy: -37.989
Dist. restrs. and SS energy: 2.662 (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: 5
=====================================
Write number: 10
Temperature: 1.050000
Total energy: -431.992912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.992912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.366172 (E_RNA)
where:
Base-Base interactions energy: -335.263
where: short stacking energy: -122.511
Base-Backbone interact. energy: -0.468
local terms energy: -101.028493
where:
bonds (distance) C4'-P energy: -18.951
bonds (distance) P-C4' energy: -31.610
flat angles C4'-P-C4' energy: -11.133
flat angles P-C4'-P energy: -12.019
tors. eta vs tors. theta energy: -27.317
Dist. restrs. and SS energy: 4.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 10
Temperature: 1.100000
Total energy: -496.371555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.371555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.405706 (E_RNA)
where:
Base-Base interactions energy: -362.709
where: short stacking energy: -140.957
Base-Backbone interact. energy: 0.155
local terms energy: -139.202455
where:
bonds (distance) C4'-P energy: -28.061
bonds (distance) P-C4' energy: -24.762
flat angles C4'-P-C4' energy: -31.070
flat angles P-C4'-P energy: -20.644
tors. eta vs tors. theta energy: -34.667
Dist. restrs. and SS energy: 4.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.350 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 10
Temperature: 1.150000
Total energy: -487.308952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.308952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.094265 (E_RNA)
where:
Base-Base interactions energy: -365.676
where: short stacking energy: -143.187
Base-Backbone interact. energy: -1.087
local terms energy: -122.330794
where:
bonds (distance) C4'-P energy: -18.502
bonds (distance) P-C4' energy: -26.204
flat angles C4'-P-C4' energy: -23.125
flat angles P-C4'-P energy: -21.457
tors. eta vs tors. theta energy: -33.042
Dist. restrs. and SS energy: 1.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 10
Temperature: 1.200000
Total energy: -443.099109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.099109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.465567 (E_RNA)
where:
Base-Base interactions energy: -319.981
where: short stacking energy: -119.026
Base-Backbone interact. energy: -0.060
local terms energy: -125.425040
where:
bonds (distance) C4'-P energy: -18.327
bonds (distance) P-C4' energy: -22.234
flat angles C4'-P-C4' energy: -27.347
flat angles P-C4'-P energy: -24.412
tors. eta vs tors. theta energy: -33.105
Dist. restrs. and SS energy: 2.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 10
Temperature: 1.250000
Total energy: -452.205255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.205255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.135667 (E_RNA)
where:
Base-Base interactions energy: -333.882
where: short stacking energy: -132.480
Base-Backbone interact. energy: -0.429
local terms energy: -120.824282
where:
bonds (distance) C4'-P energy: -16.891
bonds (distance) P-C4' energy: -22.865
flat angles C4'-P-C4' energy: -27.227
flat angles P-C4'-P energy: -16.381
tors. eta vs tors. theta energy: -37.460
Dist. restrs. and SS energy: 2.930 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 10
Temperature: 1.300000
Total energy: -420.336814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.336814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.907673 (E_RNA)
where:
Base-Base interactions energy: -309.589
where: short stacking energy: -118.769
Base-Backbone interact. energy: -0.121
local terms energy: -118.198153
where:
bonds (distance) C4'-P energy: -23.254
bonds (distance) P-C4' energy: -22.654
flat angles C4'-P-C4' energy: -24.699
flat angles P-C4'-P energy: -18.275
tors. eta vs tors. theta energy: -29.316
Dist. restrs. and SS energy: 7.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 10
Temperature: 1.350000
Total energy: -412.551488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.551488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.711232 (E_RNA)
where:
Base-Base interactions energy: -309.133
where: short stacking energy: -112.208
Base-Backbone interact. energy: -0.210
local terms energy: -105.368136
where:
bonds (distance) C4'-P energy: -16.572
bonds (distance) P-C4' energy: -26.911
flat angles C4'-P-C4' energy: -23.583
flat angles P-C4'-P energy: -10.764
tors. eta vs tors. theta energy: -27.538
Dist. restrs. and SS energy: 2.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 11
Temperature: 0.900000
Total energy: -530.740569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.740569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.105110 (E_RNA)
where:
Base-Base interactions energy: -376.545
where: short stacking energy: -142.825
Base-Backbone interact. energy: 0.509
local terms energy: -157.069067
where:
bonds (distance) C4'-P energy: -30.198
bonds (distance) P-C4' energy: -31.622
flat angles C4'-P-C4' energy: -32.510
flat angles P-C4'-P energy: -20.391
tors. eta vs tors. theta energy: -42.348
Dist. restrs. and SS energy: 2.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 11
Temperature: 0.950000
Total energy: -504.300197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.300197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.947174 (E_RNA)
where:
Base-Base interactions energy: -368.251
where: short stacking energy: -146.031
Base-Backbone interact. energy: -1.456
local terms energy: -140.240764
where:
bonds (distance) C4'-P energy: -17.921
bonds (distance) P-C4' energy: -31.340
flat angles C4'-P-C4' energy: -30.673
flat angles P-C4'-P energy: -24.140
tors. eta vs tors. theta energy: -36.167
Dist. restrs. and SS energy: 5.647 (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: 4
=====================================
Write number: 11
Temperature: 1.000000
Total energy: -517.272420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.272420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.469968 (E_RNA)
where:
Base-Base interactions energy: -383.136
where: short stacking energy: -145.760
Base-Backbone interact. energy: -0.022
local terms energy: -134.523614
where:
bonds (distance) C4'-P energy: -26.089
bonds (distance) P-C4' energy: -33.112
flat angles C4'-P-C4' energy: -20.326
flat angles P-C4'-P energy: -19.704
tors. eta vs tors. theta energy: -35.293
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 11
Temperature: 1.050000
Total energy: -491.753778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.753778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.060586 (E_RNA)
where:
Base-Base interactions energy: -359.614
where: short stacking energy: -137.570
Base-Backbone interact. energy: -0.518
local terms energy: -134.929054
where:
bonds (distance) C4'-P energy: -24.323
bonds (distance) P-C4' energy: -21.692
flat angles C4'-P-C4' energy: -28.998
flat angles P-C4'-P energy: -23.748
tors. eta vs tors. theta energy: -36.168
Dist. restrs. and SS energy: 3.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 11
Temperature: 1.100000
Total energy: -434.161199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.161199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.410397 (E_RNA)
where:
Base-Base interactions energy: -330.739
where: short stacking energy: -118.405
Base-Backbone interact. energy: -0.340
local terms energy: -109.331504
where:
bonds (distance) C4'-P energy: -21.482
bonds (distance) P-C4' energy: -21.166
flat angles C4'-P-C4' energy: -17.572
flat angles P-C4'-P energy: -17.509
tors. eta vs tors. theta energy: -31.603
Dist. restrs. and SS energy: 6.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 11
Temperature: 1.150000
Total energy: -514.126107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.126107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.478244 (E_RNA)
where:
Base-Base interactions energy: -389.171
where: short stacking energy: -145.101
Base-Backbone interact. energy: -0.489
local terms energy: -124.817443
where:
bonds (distance) C4'-P energy: -13.155
bonds (distance) P-C4' energy: -26.638
flat angles C4'-P-C4' energy: -28.331
flat angles P-C4'-P energy: -18.341
tors. eta vs tors. theta energy: -38.353
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: 7, replica: 10
=====================================
Write number: 11
Temperature: 1.200000
Total energy: -441.865767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.865767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.827400 (E_RNA)
where:
Base-Base interactions energy: -330.587
where: short stacking energy: -121.188
Base-Backbone interact. energy: 1.300
local terms energy: -118.540375
where:
bonds (distance) C4'-P energy: -23.924
bonds (distance) P-C4' energy: -24.311
flat angles C4'-P-C4' energy: -30.082
flat angles P-C4'-P energy: -11.874
tors. eta vs tors. theta energy: -28.350
Dist. restrs. and SS energy: 5.962 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 11
Temperature: 1.250000
Total energy: -518.269051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.269051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.372858 (E_RNA)
where:
Base-Base interactions energy: -393.602
where: short stacking energy: -149.844
Base-Backbone interact. energy: -0.005
local terms energy: -124.765843
where:
bonds (distance) C4'-P energy: -26.686
bonds (distance) P-C4' energy: -21.780
flat angles C4'-P-C4' energy: -25.163
flat angles P-C4'-P energy: -8.019
tors. eta vs tors. theta energy: -43.117
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: 9, replica: 8
=====================================
Write number: 11
Temperature: 1.300000
Total energy: -431.269711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.269711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.349747 (E_RNA)
where:
Base-Base interactions energy: -325.746
where: short stacking energy: -116.489
Base-Backbone interact. energy: 1.558
local terms energy: -109.161174
where:
bonds (distance) C4'-P energy: -18.585
bonds (distance) P-C4' energy: -26.602
flat angles C4'-P-C4' energy: -24.259
flat angles P-C4'-P energy: -14.787
tors. eta vs tors. theta energy: -24.929
Dist. restrs. and SS energy: 2.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 11
Temperature: 1.350000
Total energy: -443.528673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.528673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.294217 (E_RNA)
where:
Base-Base interactions energy: -333.250
where: short stacking energy: -124.741
Base-Backbone interact. energy: -0.468
local terms energy: -110.575869
where:
bonds (distance) C4'-P energy: -17.367
bonds (distance) P-C4' energy: -22.410
flat angles C4'-P-C4' energy: -24.771
flat angles P-C4'-P energy: -8.396
tors. eta vs tors. theta energy: -37.632
Dist. restrs. and SS energy: 0.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 12
Temperature: 0.900000
Total energy: -539.866915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.866915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.137839 (E_RNA)
where:
Base-Base interactions energy: -391.476
where: short stacking energy: -148.968
Base-Backbone interact. energy: 0.331
local terms energy: -152.031535
where:
bonds (distance) C4'-P energy: -29.240
bonds (distance) P-C4' energy: -28.545
flat angles C4'-P-C4' energy: -29.355
flat angles P-C4'-P energy: -24.438
tors. eta vs tors. theta energy: -40.454
Dist. restrs. and SS energy: 2.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.038 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 12
Temperature: 0.950000
Total energy: -509.851752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.851752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.960031 (E_RNA)
where:
Base-Base interactions energy: -368.086
where: short stacking energy: -146.745
Base-Backbone interact. energy: 0.043
local terms energy: -145.917147
where:
bonds (distance) C4'-P energy: -32.823
bonds (distance) P-C4' energy: -26.595
flat angles C4'-P-C4' energy: -28.979
flat angles P-C4'-P energy: -20.654
tors. eta vs tors. theta energy: -36.865
Dist. restrs. and SS energy: 4.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 12
Temperature: 1.000000
Total energy: -517.741919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.741919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.289268 (E_RNA)
where:
Base-Base interactions energy: -370.033
where: short stacking energy: -148.138
Base-Backbone interact. energy: -0.412
local terms energy: -150.810832
where:
bonds (distance) C4'-P energy: -28.292
bonds (distance) P-C4' energy: -33.136
flat angles C4'-P-C4' energy: -30.741
flat angles P-C4'-P energy: -15.701
tors. eta vs tors. theta energy: -42.940
Dist. restrs. and SS energy: 1.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.967 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 12
Temperature: 1.050000
Total energy: -507.918646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.918646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.338354 (E_RNA)
where:
Base-Base interactions energy: -386.693
where: short stacking energy: -146.806
Base-Backbone interact. energy: -0.158
local terms energy: -121.486629
where:
bonds (distance) C4'-P energy: -19.297
bonds (distance) P-C4' energy: -25.563
flat angles C4'-P-C4' energy: -20.126
flat angles P-C4'-P energy: -20.809
tors. eta vs tors. theta energy: -35.692
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: 3
=====================================
Write number: 12
Temperature: 1.100000
Total energy: -551.515145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.515145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.661598 (E_RNA)
where:
Base-Base interactions energy: -411.352
where: short stacking energy: -164.253
Base-Backbone interact. energy: -0.241
local terms energy: -140.068672
where:
bonds (distance) C4'-P energy: -21.052
bonds (distance) P-C4' energy: -25.073
flat angles C4'-P-C4' energy: -29.859
flat angles P-C4'-P energy: -20.344
tors. eta vs tors. theta energy: -43.740
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 12
Temperature: 1.150000
Total energy: -428.746220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.746220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.491540 (E_RNA)
where:
Base-Base interactions energy: -318.220
where: short stacking energy: -111.159
Base-Backbone interact. energy: 0.684
local terms energy: -117.377583
where:
bonds (distance) C4'-P energy: -24.240
bonds (distance) P-C4' energy: -25.376
flat angles C4'-P-C4' energy: -19.123
flat angles P-C4'-P energy: -18.334
tors. eta vs tors. theta energy: -30.305
Dist. restrs. and SS energy: 5.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 12
Temperature: 1.200000
Total energy: -528.335185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.335185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.018605 (E_RNA)
where:
Base-Base interactions energy: -385.772
where: short stacking energy: -152.326
Base-Backbone interact. energy: -0.065
local terms energy: -143.181340
where:
bonds (distance) C4'-P energy: -28.991
bonds (distance) P-C4' energy: -28.345
flat angles C4'-P-C4' energy: -30.732
flat angles P-C4'-P energy: -17.053
tors. eta vs tors. theta energy: -38.060
Dist. restrs. and SS energy: 0.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 12
Temperature: 1.250000
Total energy: -449.602855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.602855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.584323 (E_RNA)
where:
Base-Base interactions energy: -333.122
where: short stacking energy: -131.760
Base-Backbone interact. energy: 0.026
local terms energy: -120.488968
where:
bonds (distance) C4'-P energy: -29.119
bonds (distance) P-C4' energy: -25.909
flat angles C4'-P-C4' energy: -22.097
flat angles P-C4'-P energy: -9.441
tors. eta vs tors. theta energy: -33.923
Dist. restrs. and SS energy: 3.981 (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: 6
=====================================
Write number: 12
Temperature: 1.300000
Total energy: -465.318569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.318569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.656902 (E_RNA)
where:
Base-Base interactions energy: -357.804
where: short stacking energy: -125.780
Base-Backbone interact. energy: -0.348
local terms energy: -108.504079
where:
bonds (distance) C4'-P energy: -15.391
bonds (distance) P-C4' energy: -22.793
flat angles C4'-P-C4' energy: -19.590
flat angles P-C4'-P energy: -18.109
tors. eta vs tors. theta energy: -32.621
Dist. restrs. and SS energy: 1.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 12
Temperature: 1.350000
Total energy: -437.132996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.132996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.121888 (E_RNA)
where:
Base-Base interactions energy: -337.289
where: short stacking energy: -121.433
Base-Backbone interact. energy: -0.331
local terms energy: -101.501669
where:
bonds (distance) C4'-P energy: -23.982
bonds (distance) P-C4' energy: -18.181
flat angles C4'-P-C4' energy: -13.224
flat angles P-C4'-P energy: -17.721
tors. eta vs tors. theta energy: -28.394
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: 1, replica: 1
=====================================
Write number: 13
Temperature: 0.900000
Total energy: -535.728371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.728371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.613138 (E_RNA)
where:
Base-Base interactions energy: -390.787
where: short stacking energy: -155.835
Base-Backbone interact. energy: 0.516
local terms energy: -148.720974
where:
bonds (distance) C4'-P energy: -23.768
bonds (distance) P-C4' energy: -26.524
flat angles C4'-P-C4' energy: -33.513
flat angles P-C4'-P energy: -22.652
tors. eta vs tors. theta energy: -42.264
Dist. restrs. and SS energy: 2.885 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 13
Temperature: 0.950000
Total energy: -509.351925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.351925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.605919 (E_RNA)
where:
Base-Base interactions energy: -360.603
where: short stacking energy: -139.684
Base-Backbone interact. energy: -1.700
local terms energy: -149.717474
where:
bonds (distance) C4'-P energy: -25.465
bonds (distance) P-C4' energy: -28.554
flat angles C4'-P-C4' energy: -28.354
flat angles P-C4'-P energy: -25.228
tors. eta vs tors. theta energy: -42.117
Dist. restrs. and SS energy: 1.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.414 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 13
Temperature: 1.000000
Total energy: -501.865973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.865973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.022854 (E_RNA)
where:
Base-Base interactions energy: -362.671
where: short stacking energy: -141.113
Base-Backbone interact. energy: -0.785
local terms energy: -141.567302
where:
bonds (distance) C4'-P energy: -27.738
bonds (distance) P-C4' energy: -23.253
flat angles C4'-P-C4' energy: -31.329
flat angles P-C4'-P energy: -21.442
tors. eta vs tors. theta energy: -37.806
Dist. restrs. and SS energy: 3.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 13
Temperature: 1.050000
Total energy: -561.661734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.661734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.895909 (E_RNA)
where:
Base-Base interactions energy: -398.164
where: short stacking energy: -160.373
Base-Backbone interact. energy: -0.579
local terms energy: -163.152478
where:
bonds (distance) C4'-P energy: -24.394
bonds (distance) P-C4' energy: -36.009
flat angles C4'-P-C4' energy: -29.990
flat angles P-C4'-P energy: -24.495
tors. eta vs tors. theta energy: -48.264
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: 4
=====================================
Write number: 13
Temperature: 1.100000
Total energy: -507.649167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.649167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.850242 (E_RNA)
where:
Base-Base interactions energy: -380.393
where: short stacking energy: -146.579
Base-Backbone interact. energy: -0.076
local terms energy: -127.380803
where:
bonds (distance) C4'-P energy: -15.611
bonds (distance) P-C4' energy: -31.757
flat angles C4'-P-C4' energy: -25.546
flat angles P-C4'-P energy: -18.368
tors. eta vs tors. theta energy: -36.099
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 13
Temperature: 1.150000
Total energy: -555.276539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.276539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.282071 (E_RNA)
where:
Base-Base interactions energy: -410.782
where: short stacking energy: -169.016
Base-Backbone interact. energy: -0.124
local terms energy: -144.376175
where:
bonds (distance) C4'-P energy: -17.118
bonds (distance) P-C4' energy: -24.691
flat angles C4'-P-C4' energy: -31.828
flat angles P-C4'-P energy: -22.061
tors. eta vs tors. theta energy: -48.677
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 13
Temperature: 1.200000
Total energy: -432.763197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.763197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.506662 (E_RNA)
where:
Base-Base interactions energy: -323.097
where: short stacking energy: -120.908
Base-Backbone interact. energy: -0.181
local terms energy: -115.979798
where:
bonds (distance) C4'-P energy: -20.898
bonds (distance) P-C4' energy: -22.719
flat angles C4'-P-C4' energy: -27.457
flat angles P-C4'-P energy: -13.184
tors. eta vs tors. theta energy: -31.722
Dist. restrs. and SS energy: 5.743 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.751 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 13
Temperature: 1.250000
Total energy: -490.356098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.356098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.816450 (E_RNA)
where:
Base-Base interactions energy: -371.176
where: short stacking energy: -135.821
Base-Backbone interact. energy: -0.072
local terms energy: -119.568572
where:
bonds (distance) C4'-P energy: -15.220
bonds (distance) P-C4' energy: -21.506
flat angles C4'-P-C4' energy: -26.876
flat angles P-C4'-P energy: -20.261
tors. eta vs tors. theta energy: -35.705
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: 10
=====================================
Write number: 13
Temperature: 1.300000
Total energy: -474.653093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.653093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.611222 (E_RNA)
where:
Base-Base interactions energy: -339.508
where: short stacking energy: -128.594
Base-Backbone interact. energy: -0.094
local terms energy: -139.008630
where:
bonds (distance) C4'-P energy: -26.289
bonds (distance) P-C4' energy: -31.208
flat angles C4'-P-C4' energy: -28.761
flat angles P-C4'-P energy: -16.012
tors. eta vs tors. theta energy: -36.738
Dist. restrs. and SS energy: 3.958 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 13
Temperature: 1.350000
Total energy: -422.417911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.417911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.956679 (E_RNA)
where:
Base-Base interactions energy: -317.332
where: short stacking energy: -119.546
Base-Backbone interact. energy: -0.232
local terms energy: -107.392944
where:
bonds (distance) C4'-P energy: -24.266
bonds (distance) P-C4' energy: -20.368
flat angles C4'-P-C4' energy: -19.297
flat angles P-C4'-P energy: -13.098
tors. eta vs tors. theta energy: -30.364
Dist. restrs. and SS energy: 2.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 14
Temperature: 0.900000
Total energy: -533.841978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.841978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.833839 (E_RNA)
where:
Base-Base interactions energy: -391.465
where: short stacking energy: -146.856
Base-Backbone interact. energy: -0.676
local terms energy: -143.693195
where:
bonds (distance) C4'-P energy: -24.512
bonds (distance) P-C4' energy: -31.684
flat angles C4'-P-C4' energy: -26.356
flat angles P-C4'-P energy: -21.759
tors. eta vs tors. theta energy: -39.382
Dist. restrs. and SS energy: 1.992 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 14
Temperature: 0.950000
Total energy: -527.075042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.075042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.914724 (E_RNA)
where:
Base-Base interactions energy: -380.209
where: short stacking energy: -148.108
Base-Backbone interact. energy: -0.037
local terms energy: -149.669286
where:
bonds (distance) C4'-P energy: -25.124
bonds (distance) P-C4' energy: -25.397
flat angles C4'-P-C4' energy: -34.587
flat angles P-C4'-P energy: -24.764
tors. eta vs tors. theta energy: -39.797
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: 3, replica: 3
=====================================
Write number: 14
Temperature: 1.000000
Total energy: -577.738148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.738148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.102645 (E_RNA)
where:
Base-Base interactions energy: -422.158
where: short stacking energy: -174.994
Base-Backbone interact. energy: -0.588
local terms energy: -155.356696
where:
bonds (distance) C4'-P energy: -25.695
bonds (distance) P-C4' energy: -26.024
flat angles C4'-P-C4' energy: -28.546
flat angles P-C4'-P energy: -23.878
tors. eta vs tors. theta energy: -51.214
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: 4, replica: 9
=====================================
Write number: 14
Temperature: 1.050000
Total energy: -504.269866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.269866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.356515 (E_RNA)
where:
Base-Base interactions energy: -359.788
where: short stacking energy: -140.922
Base-Backbone interact. energy: -0.296
local terms energy: -147.272194
where:
bonds (distance) C4'-P energy: -27.074
bonds (distance) P-C4' energy: -30.950
flat angles C4'-P-C4' energy: -31.456
flat angles P-C4'-P energy: -23.232
tors. eta vs tors. theta energy: -34.560
Dist. restrs. and SS energy: 3.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 14
Temperature: 1.100000
Total energy: -547.549199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.549199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.929781 (E_RNA)
where:
Base-Base interactions energy: -400.996
where: short stacking energy: -160.774
Base-Backbone interact. energy: -0.631
local terms energy: -146.302767
where:
bonds (distance) C4'-P energy: -27.103
bonds (distance) P-C4' energy: -19.543
flat angles C4'-P-C4' energy: -33.999
flat angles P-C4'-P energy: -21.638
tors. eta vs tors. theta energy: -44.020
Dist. restrs. and SS energy: 0.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 14
Temperature: 1.150000
Total energy: -519.129614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.129614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.738047 (E_RNA)
where:
Base-Base interactions energy: -381.627
where: short stacking energy: -147.417
Base-Backbone interact. energy: -0.099
local terms energy: -138.012272
where:
bonds (distance) C4'-P energy: -21.162
bonds (distance) P-C4' energy: -21.337
flat angles C4'-P-C4' energy: -33.483
flat angles P-C4'-P energy: -20.541
tors. eta vs tors. theta energy: -41.489
Dist. restrs. and SS energy: 0.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 14
Temperature: 1.200000
Total energy: -522.675435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.675435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.312837 (E_RNA)
where:
Base-Base interactions energy: -388.300
where: short stacking energy: -145.070
Base-Backbone interact. energy: -0.225
local terms energy: -134.788409
where:
bonds (distance) C4'-P energy: -25.208
bonds (distance) P-C4' energy: -18.346
flat angles C4'-P-C4' energy: -29.389
flat angles P-C4'-P energy: -22.008
tors. eta vs tors. theta energy: -39.837
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: 5
=====================================
Write number: 14
Temperature: 1.250000
Total energy: -410.874615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.874615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.508450 (E_RNA)
where:
Base-Base interactions energy: -293.414
where: short stacking energy: -113.794
Base-Backbone interact. energy: -0.257
local terms energy: -122.358569
where:
bonds (distance) C4'-P energy: -28.617
bonds (distance) P-C4' energy: -20.897
flat angles C4'-P-C4' energy: -21.702
flat angles P-C4'-P energy: -16.867
tors. eta vs tors. theta energy: -34.276
Dist. restrs. and SS energy: 4.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 14
Temperature: 1.300000
Total energy: -430.966122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.966122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.223220 (E_RNA)
where:
Base-Base interactions energy: -324.904
where: short stacking energy: -116.819
Base-Backbone interact. energy: 2.019
local terms energy: -109.338285
where:
bonds (distance) C4'-P energy: -22.424
bonds (distance) P-C4' energy: -24.401
flat angles C4'-P-C4' energy: -16.123
flat angles P-C4'-P energy: -12.022
tors. eta vs tors. theta energy: -34.369
Dist. restrs. and SS energy: 1.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 14
Temperature: 1.350000
Total energy: -438.556958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.556958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.596503 (E_RNA)
where:
Base-Base interactions energy: -325.421
where: short stacking energy: -114.264
Base-Backbone interact. energy: -0.348
local terms energy: -115.827150
where:
bonds (distance) C4'-P energy: -26.598
bonds (distance) P-C4' energy: -20.728
flat angles C4'-P-C4' energy: -28.019
flat angles P-C4'-P energy: -12.927
tors. eta vs tors. theta energy: -27.554
Dist. restrs. and SS energy: 3.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 15
Temperature: 0.900000
Total energy: -540.093991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.093991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.935720 (E_RNA)
where:
Base-Base interactions energy: -385.626
where: short stacking energy: -155.403
Base-Backbone interact. energy: 0.175
local terms energy: -157.514481
where:
bonds (distance) C4'-P energy: -28.062
bonds (distance) P-C4' energy: -31.905
flat angles C4'-P-C4' energy: -31.238
flat angles P-C4'-P energy: -23.544
tors. eta vs tors. theta energy: -42.765
Dist. restrs. and SS energy: 2.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 15
Temperature: 0.950000
Total energy: -587.215441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.215441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.408695 (E_RNA)
where:
Base-Base interactions energy: -425.210
where: short stacking energy: -169.949
Base-Backbone interact. energy: 0.139
local terms energy: -162.337957
where:
bonds (distance) C4'-P energy: -28.955
bonds (distance) P-C4' energy: -27.424
flat angles C4'-P-C4' energy: -30.174
flat angles P-C4'-P energy: -27.360
tors. eta vs tors. theta energy: -48.426
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: 3, replica: 7
=====================================
Write number: 15
Temperature: 1.000000
Total energy: -522.169947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.169947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.573719 (E_RNA)
where:
Base-Base interactions energy: -370.000
where: short stacking energy: -147.229
Base-Backbone interact. energy: -0.091
local terms energy: -153.874305
where:
bonds (distance) C4'-P energy: -27.092
bonds (distance) P-C4' energy: -30.370
flat angles C4'-P-C4' energy: -32.977
flat angles P-C4'-P energy: -22.475
tors. eta vs tors. theta energy: -40.960
Dist. restrs. and SS energy: 1.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 15
Temperature: 1.050000
Total energy: -579.099813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.099813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.342957 (E_RNA)
where:
Base-Base interactions energy: -418.209
where: short stacking energy: -168.232
Base-Backbone interact. energy: -0.012
local terms energy: -161.122351
where:
bonds (distance) C4'-P energy: -31.022
bonds (distance) P-C4' energy: -22.692
flat angles C4'-P-C4' energy: -34.117
flat angles P-C4'-P energy: -24.845
tors. eta vs tors. theta energy: -48.446
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 15
Temperature: 1.100000
Total energy: -488.472046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.472046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.135743 (E_RNA)
where:
Base-Base interactions energy: -361.090
where: short stacking energy: -140.769
Base-Backbone interact. energy: -0.154
local terms energy: -129.892116
where:
bonds (distance) C4'-P energy: -20.513
bonds (distance) P-C4' energy: -27.189
flat angles C4'-P-C4' energy: -21.586
flat angles P-C4'-P energy: -26.456
tors. eta vs tors. theta energy: -34.147
Dist. restrs. and SS energy: 2.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 15
Temperature: 1.150000
Total energy: -546.070355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.070355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.417057 (E_RNA)
where:
Base-Base interactions energy: -397.556
where: short stacking energy: -157.463
Base-Backbone interact. energy: -0.019
local terms energy: -148.842415
where:
bonds (distance) C4'-P energy: -18.119
bonds (distance) P-C4' energy: -29.369
flat angles C4'-P-C4' energy: -32.343
flat angles P-C4'-P energy: -24.165
tors. eta vs tors. theta energy: -44.847
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: 4
=====================================
Write number: 15
Temperature: 1.200000
Total energy: -522.900900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.900900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.308683 (E_RNA)
where:
Base-Base interactions energy: -387.296
where: short stacking energy: -148.976
Base-Backbone interact. energy: -0.059
local terms energy: -137.257943
where:
bonds (distance) C4'-P energy: -25.609
bonds (distance) P-C4' energy: -26.229
flat angles C4'-P-C4' energy: -26.207
flat angles P-C4'-P energy: -14.336
tors. eta vs tors. theta energy: -44.877
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.304 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 15
Temperature: 1.250000
Total energy: -411.822749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.822749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.975143 (E_RNA)
where:
Base-Base interactions energy: -295.194
where: short stacking energy: -100.164
Base-Backbone interact. energy: -1.240
local terms energy: -116.541490
where:
bonds (distance) C4'-P energy: -32.097
bonds (distance) P-C4' energy: -19.318
flat angles C4'-P-C4' energy: -19.538
flat angles P-C4'-P energy: -9.038
tors. eta vs tors. theta energy: -36.550
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: 9, replica: 8
=====================================
Write number: 15
Temperature: 1.300000
Total energy: -439.294627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.294627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.078213 (E_RNA)
where:
Base-Base interactions energy: -330.363
where: short stacking energy: -122.100
Base-Backbone interact. energy: 0.086
local terms energy: -113.801481
where:
bonds (distance) C4'-P energy: -23.025
bonds (distance) P-C4' energy: -16.586
flat angles C4'-P-C4' energy: -25.023
flat angles P-C4'-P energy: -19.093
tors. eta vs tors. theta energy: -30.074
Dist. restrs. and SS energy: 4.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 15
Temperature: 1.350000
Total energy: -442.207125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.207125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.527458 (E_RNA)
where:
Base-Base interactions energy: -326.439
where: short stacking energy: -121.160
Base-Backbone interact. energy: -0.746
local terms energy: -120.342104
where:
bonds (distance) C4'-P energy: -27.772
bonds (distance) P-C4' energy: -19.433
flat angles C4'-P-C4' energy: -21.893
flat angles P-C4'-P energy: -18.166
tors. eta vs tors. theta energy: -33.078
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: 3
=====================================
Write number: 16
Temperature: 0.900000
Total energy: -584.620843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.620843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.939258 (E_RNA)
where:
Base-Base interactions energy: -424.085
where: short stacking energy: -168.212
Base-Backbone interact. energy: -0.011
local terms energy: -160.843819
where:
bonds (distance) C4'-P energy: -23.312
bonds (distance) P-C4' energy: -30.650
flat angles C4'-P-C4' energy: -32.257
flat angles P-C4'-P energy: -25.702
tors. eta vs tors. theta energy: -48.922
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: 2, replica: 1
=====================================
Write number: 16
Temperature: 0.950000
Total energy: -529.509770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.509770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.714232 (E_RNA)
where:
Base-Base interactions energy: -385.284
where: short stacking energy: -147.827
Base-Backbone interact. energy: -0.782
local terms energy: -146.648480
where:
bonds (distance) C4'-P energy: -20.458
bonds (distance) P-C4' energy: -27.886
flat angles C4'-P-C4' energy: -30.392
flat angles P-C4'-P energy: -25.898
tors. eta vs tors. theta energy: -42.014
Dist. restrs. and SS energy: 3.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 16
Temperature: 1.000000
Total energy: -572.970958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.970958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.092520 (E_RNA)
where:
Base-Base interactions energy: -412.937
where: short stacking energy: -166.970
Base-Backbone interact. energy: -0.074
local terms energy: -160.081231
where:
bonds (distance) C4'-P energy: -32.175
bonds (distance) P-C4' energy: -28.518
flat angles C4'-P-C4' energy: -30.929
flat angles P-C4'-P energy: -21.162
tors. eta vs tors. theta energy: -47.298
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: 7
=====================================
Write number: 16
Temperature: 1.050000
Total energy: -520.245762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.245762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.750548 (E_RNA)
where:
Base-Base interactions energy: -377.047
where: short stacking energy: -138.944
Base-Backbone interact. energy: -0.052
local terms energy: -145.650832
where:
bonds (distance) C4'-P energy: -27.212
bonds (distance) P-C4' energy: -21.879
flat angles C4'-P-C4' energy: -32.582
flat angles P-C4'-P energy: -18.753
tors. eta vs tors. theta energy: -45.225
Dist. restrs. and SS energy: 2.505 (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: 6
=====================================
Write number: 16
Temperature: 1.100000
Total energy: -547.740748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.740748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.856569 (E_RNA)
where:
Base-Base interactions energy: -406.832
where: short stacking energy: -161.492
Base-Backbone interact. energy: -0.021
local terms energy: -141.004190
where:
bonds (distance) C4'-P energy: -24.847
bonds (distance) P-C4' energy: -26.295
flat angles C4'-P-C4' energy: -24.244
flat angles P-C4'-P energy: -17.193
tors. eta vs tors. theta energy: -48.425
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: 6, replica: 9
=====================================
Write number: 16
Temperature: 1.150000
Total energy: -488.927837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.927837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.347801 (E_RNA)
where:
Base-Base interactions energy: -347.981
where: short stacking energy: -130.500
Base-Backbone interact. energy: 0.069
local terms energy: -143.436019
where:
bonds (distance) C4'-P energy: -28.301
bonds (distance) P-C4' energy: -32.204
flat angles C4'-P-C4' energy: -29.973
flat angles P-C4'-P energy: -16.365
tors. eta vs tors. theta energy: -36.593
Dist. restrs. and SS energy: 2.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 16
Temperature: 1.200000
Total energy: -517.221214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.221214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.716876 (E_RNA)
where:
Base-Base interactions energy: -381.635
where: short stacking energy: -145.322
Base-Backbone interact. energy: 1.070
local terms energy: -137.211296
where:
bonds (distance) C4'-P energy: -25.622
bonds (distance) P-C4' energy: -28.317
flat angles C4'-P-C4' energy: -28.646
flat angles P-C4'-P energy: -14.447
tors. eta vs tors. theta energy: -40.180
Dist. restrs. and SS energy: 0.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 16
Temperature: 1.250000
Total energy: -436.089061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.089061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.150031 (E_RNA)
where:
Base-Base interactions energy: -321.057
where: short stacking energy: -123.901
Base-Backbone interact. energy: -0.453
local terms energy: -117.640049
where:
bonds (distance) C4'-P energy: -19.763
bonds (distance) P-C4' energy: -23.617
flat angles C4'-P-C4' energy: -23.401
flat angles P-C4'-P energy: -18.431
tors. eta vs tors. theta energy: -32.429
Dist. restrs. and SS energy: 3.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 16
Temperature: 1.300000
Total energy: -474.751713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.751713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.566943 (E_RNA)
where:
Base-Base interactions energy: -341.428
where: short stacking energy: -137.240
Base-Backbone interact. energy: 0.047
local terms energy: -134.186128
where:
bonds (distance) C4'-P energy: -28.939
bonds (distance) P-C4' energy: -21.021
flat angles C4'-P-C4' energy: -27.074
flat angles P-C4'-P energy: -22.316
tors. eta vs tors. theta energy: -34.836
Dist. restrs. and SS energy: 0.815 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 16
Temperature: 1.350000
Total energy: -429.280150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.280150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.795106 (E_RNA)
where:
Base-Base interactions energy: -319.087
where: short stacking energy: -115.242
Base-Backbone interact. energy: 1.840
local terms energy: -113.548518
where:
bonds (distance) C4'-P energy: -20.724
bonds (distance) P-C4' energy: -18.911
flat angles C4'-P-C4' energy: -27.187
flat angles P-C4'-P energy: -19.183
tors. eta vs tors. theta energy: -27.543
Dist. restrs. and SS energy: 1.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 17
Temperature: 0.900000
Total energy: -595.826218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.826218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.858499 (E_RNA)
where:
Base-Base interactions energy: -426.510
where: short stacking energy: -169.646
Base-Backbone interact. energy: -0.451
local terms energy: -169.637090
where:
bonds (distance) C4'-P energy: -30.304
bonds (distance) P-C4' energy: -32.724
flat angles C4'-P-C4' energy: -30.593
flat angles P-C4'-P energy: -25.142
tors. eta vs tors. theta energy: -50.875
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.740 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 17
Temperature: 0.950000
Total energy: -576.865721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.865721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.106960 (E_RNA)
where:
Base-Base interactions energy: -416.696
where: short stacking energy: -172.008
Base-Backbone interact. energy: -0.001
local terms energy: -160.409654
where:
bonds (distance) C4'-P energy: -26.044
bonds (distance) P-C4' energy: -27.949
flat angles C4'-P-C4' energy: -32.960
flat angles P-C4'-P energy: -26.295
tors. eta vs tors. theta energy: -47.162
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: 1
=====================================
Write number: 17
Temperature: 1.000000
Total energy: -527.693673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.693673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.147076 (E_RNA)
where:
Base-Base interactions energy: -386.078
where: short stacking energy: -156.307
Base-Backbone interact. energy: -0.449
local terms energy: -143.835881
where:
bonds (distance) C4'-P energy: -18.800
bonds (distance) P-C4' energy: -32.442
flat angles C4'-P-C4' energy: -32.206
flat angles P-C4'-P energy: -18.636
tors. eta vs tors. theta energy: -41.752
Dist. restrs. and SS energy: 2.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 17
Temperature: 1.050000
Total energy: -564.723067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.723067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.958447 (E_RNA)
where:
Base-Base interactions energy: -406.548
where: short stacking energy: -161.030
Base-Backbone interact. energy: -0.509
local terms energy: -157.901379
where:
bonds (distance) C4'-P energy: -24.834
bonds (distance) P-C4' energy: -25.378
flat angles C4'-P-C4' energy: -33.337
flat angles P-C4'-P energy: -27.896
tors. eta vs tors. theta energy: -46.456
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: 5, replica: 7
=====================================
Write number: 17
Temperature: 1.100000
Total energy: -514.317672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.317672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.834773 (E_RNA)
where:
Base-Base interactions energy: -369.684
where: short stacking energy: -149.336
Base-Backbone interact. energy: -0.155
local terms energy: -146.995790
where:
bonds (distance) C4'-P energy: -24.310
bonds (distance) P-C4' energy: -26.517
flat angles C4'-P-C4' energy: -28.604
flat angles P-C4'-P energy: -22.624
tors. eta vs tors. theta energy: -44.942
Dist. restrs. and SS energy: 2.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 17
Temperature: 1.150000
Total energy: -545.337955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.337955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.872659 (E_RNA)
where:
Base-Base interactions energy: -392.417
where: short stacking energy: -151.587
Base-Backbone interact. energy: -0.525
local terms energy: -152.930772
where:
bonds (distance) C4'-P energy: -26.718
bonds (distance) P-C4' energy: -27.793
flat angles C4'-P-C4' energy: -30.792
flat angles P-C4'-P energy: -23.771
tors. eta vs tors. theta energy: -43.857
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: 7, replica: 9
=====================================
Write number: 17
Temperature: 1.200000
Total energy: -477.315506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.315506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.362844 (E_RNA)
where:
Base-Base interactions energy: -356.524
where: short stacking energy: -136.762
Base-Backbone interact. energy: 1.694
local terms energy: -124.532052
where:
bonds (distance) C4'-P energy: -15.127
bonds (distance) P-C4' energy: -24.333
flat angles C4'-P-C4' energy: -28.545
flat angles P-C4'-P energy: -18.750
tors. eta vs tors. theta energy: -37.777
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: 8, replica: 10
=====================================
Write number: 17
Temperature: 1.250000
Total energy: -500.373958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.373958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.887813 (E_RNA)
where:
Base-Base interactions energy: -369.813
where: short stacking energy: -131.370
Base-Backbone interact. energy: 0.749
local terms energy: -131.823579
where:
bonds (distance) C4'-P energy: -12.443
bonds (distance) P-C4' energy: -28.333
flat angles C4'-P-C4' energy: -31.139
flat angles P-C4'-P energy: -21.563
tors. eta vs tors. theta energy: -38.346
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: 9, replica: 5
=====================================
Write number: 17
Temperature: 1.300000
Total energy: -448.880422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.880422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.722929 (E_RNA)
where:
Base-Base interactions energy: -318.238
where: short stacking energy: -123.041
Base-Backbone interact. energy: -0.171
local terms energy: -136.930680
where:
bonds (distance) C4'-P energy: -32.398
bonds (distance) P-C4' energy: -21.926
flat angles C4'-P-C4' energy: -28.087
flat angles P-C4'-P energy: -16.531
tors. eta vs tors. theta energy: -37.989
Dist. restrs. and SS energy: 3.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.616 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 17
Temperature: 1.350000
Total energy: -396.044894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.044894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.884428 (E_RNA)
where:
Base-Base interactions energy: -290.969
where: short stacking energy: -106.714
Base-Backbone interact. energy: -0.504
local terms energy: -112.410842
where:
bonds (distance) C4'-P energy: -22.008
bonds (distance) P-C4' energy: -25.824
flat angles C4'-P-C4' energy: -22.293
flat angles P-C4'-P energy: -17.994
tors. eta vs tors. theta energy: -24.291
Dist. restrs. and SS energy: 7.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 18
Temperature: 0.900000
Total energy: -585.697104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.697104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.243684 (E_RNA)
where:
Base-Base interactions energy: -414.862
where: short stacking energy: -167.758
Base-Backbone interact. energy: -0.633
local terms energy: -170.822511
where:
bonds (distance) C4'-P energy: -32.861
bonds (distance) P-C4' energy: -31.102
flat angles C4'-P-C4' energy: -31.472
flat angles P-C4'-P energy: -23.693
tors. eta vs tors. theta energy: -51.693
Dist. restrs. and SS energy: 0.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 18
Temperature: 0.950000
Total energy: -577.565651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.565651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.625187 (E_RNA)
where:
Base-Base interactions energy: -432.428
where: short stacking energy: -171.326
Base-Backbone interact. energy: -0.003
local terms energy: -145.194749
where:
bonds (distance) C4'-P energy: -17.271
bonds (distance) P-C4' energy: -20.982
flat angles C4'-P-C4' energy: -36.031
flat angles P-C4'-P energy: -25.943
tors. eta vs tors. theta energy: -44.968
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: 6
=====================================
Write number: 18
Temperature: 1.000000
Total energy: -573.657812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.657812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.844395 (E_RNA)
where:
Base-Base interactions energy: -426.752
where: short stacking energy: -166.727
Base-Backbone interact. energy: -0.124
local terms energy: -146.968772
where:
bonds (distance) C4'-P energy: -19.638
bonds (distance) P-C4' energy: -23.867
flat angles C4'-P-C4' energy: -32.300
flat angles P-C4'-P energy: -24.605
tors. eta vs tors. theta energy: -46.560
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 18
Temperature: 1.050000
Total energy: -515.113250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.113250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.704038 (E_RNA)
where:
Base-Base interactions energy: -371.385
where: short stacking energy: -140.351
Base-Backbone interact. energy: 0.115
local terms energy: -144.433278
where:
bonds (distance) C4'-P energy: -23.712
bonds (distance) P-C4' energy: -29.399
flat angles C4'-P-C4' energy: -32.467
flat angles P-C4'-P energy: -19.522
tors. eta vs tors. theta energy: -39.334
Dist. restrs. and SS energy: 0.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 18
Temperature: 1.100000
Total energy: -557.906876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.906876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.513049 (E_RNA)
where:
Base-Base interactions energy: -406.181
where: short stacking energy: -164.374
Base-Backbone interact. energy: -0.124
local terms energy: -154.744323
where:
bonds (distance) C4'-P energy: -21.088
bonds (distance) P-C4' energy: -28.281
flat angles C4'-P-C4' energy: -29.279
flat angles P-C4'-P energy: -25.391
tors. eta vs tors. theta energy: -50.706
Dist. restrs. and SS energy: 0.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.536 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 18
Temperature: 1.150000
Total energy: -522.103712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.103712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.945818 (E_RNA)
where:
Base-Base interactions energy: -383.452
where: short stacking energy: -148.992
Base-Backbone interact. energy: -0.128
local terms energy: -143.464137
where:
bonds (distance) C4'-P energy: -26.370
bonds (distance) P-C4' energy: -22.614
flat angles C4'-P-C4' energy: -30.840
flat angles P-C4'-P energy: -22.589
tors. eta vs tors. theta energy: -41.050
Dist. restrs. and SS energy: 0.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.098 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 18
Temperature: 1.200000
Total energy: -501.122626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.122626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.530796 (E_RNA)
where:
Base-Base interactions energy: -362.633
where: short stacking energy: -135.488
Base-Backbone interact. energy: -0.726
local terms energy: -138.171385
where:
bonds (distance) C4'-P energy: -20.819
bonds (distance) P-C4' energy: -30.708
flat angles C4'-P-C4' energy: -32.814
flat angles P-C4'-P energy: -16.630
tors. eta vs tors. theta energy: -37.200
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: 9
=====================================
Write number: 18
Temperature: 1.250000
Total energy: -466.404070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.404070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.462036 (E_RNA)
where:
Base-Base interactions energy: -348.848
where: short stacking energy: -139.965
Base-Backbone interact. energy: -0.388
local terms energy: -124.472775
where:
bonds (distance) C4'-P energy: -20.791
bonds (distance) P-C4' energy: -22.853
flat angles C4'-P-C4' energy: -28.017
flat angles P-C4'-P energy: -17.322
tors. eta vs tors. theta energy: -35.490
Dist. restrs. and SS energy: 7.058 (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: 5
=====================================
Write number: 18
Temperature: 1.300000
Total energy: -478.160684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.160684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.718414 (E_RNA)
where:
Base-Base interactions energy: -357.554
where: short stacking energy: -132.424
Base-Backbone interact. energy: -0.092
local terms energy: -123.072716
where:
bonds (distance) C4'-P energy: -20.027
bonds (distance) P-C4' energy: -24.884
flat angles C4'-P-C4' energy: -22.804
flat angles P-C4'-P energy: -16.047
tors. eta vs tors. theta energy: -39.309
Dist. restrs. and SS energy: 2.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 18
Temperature: 1.350000
Total energy: -423.492751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.492751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.302052 (E_RNA)
where:
Base-Base interactions energy: -308.537
where: short stacking energy: -108.683
Base-Backbone interact. energy: -1.344
local terms energy: -116.420812
where:
bonds (distance) C4'-P energy: -25.236
bonds (distance) P-C4' energy: -28.434
flat angles C4'-P-C4' energy: -26.021
flat angles P-C4'-P energy: -18.094
tors. eta vs tors. theta energy: -18.636
Dist. restrs. and SS energy: 2.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 19
Temperature: 0.900000
Total energy: -590.206550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.206550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.475069 (E_RNA)
where:
Base-Base interactions energy: -427.865
where: short stacking energy: -173.610
Base-Backbone interact. energy: -0.253
local terms energy: -162.376201
where:
bonds (distance) C4'-P energy: -29.026
bonds (distance) P-C4' energy: -32.128
flat angles C4'-P-C4' energy: -27.439
flat angles P-C4'-P energy: -25.445
tors. eta vs tors. theta energy: -48.339
Dist. restrs. and SS energy: 0.269 (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: 6
=====================================
Write number: 19
Temperature: 0.950000
Total energy: -584.304067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.304067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.304585 (E_RNA)
where:
Base-Base interactions energy: -420.322
where: short stacking energy: -166.353
Base-Backbone interact. energy: -0.029
local terms energy: -163.953571
where:
bonds (distance) C4'-P energy: -28.691
bonds (distance) P-C4' energy: -32.686
flat angles C4'-P-C4' energy: -31.377
flat angles P-C4'-P energy: -23.775
tors. eta vs tors. theta energy: -47.425
Dist. restrs. and SS energy: 0.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 19
Temperature: 1.000000
Total energy: -572.236432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.236432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.444899 (E_RNA)
where:
Base-Base interactions energy: -425.263
where: short stacking energy: -172.550
Base-Backbone interact. energy: -0.414
local terms energy: -146.768050
where:
bonds (distance) C4'-P energy: -21.985
bonds (distance) P-C4' energy: -25.733
flat angles C4'-P-C4' energy: -31.584
flat angles P-C4'-P energy: -22.534
tors. eta vs tors. theta energy: -44.932
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: 4
=====================================
Write number: 19
Temperature: 1.050000
Total energy: -570.794575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.794575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.987743 (E_RNA)
where:
Base-Base interactions energy: -417.230
where: short stacking energy: -166.167
Base-Backbone interact. energy: -0.042
local terms energy: -153.716062
where:
bonds (distance) C4'-P energy: -28.938
bonds (distance) P-C4' energy: -24.081
flat angles C4'-P-C4' energy: -29.539
flat angles P-C4'-P energy: -25.403
tors. eta vs tors. theta energy: -45.755
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 19
Temperature: 1.100000
Total energy: -504.329288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.329288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.291824 (E_RNA)
where:
Base-Base interactions energy: -362.268
where: short stacking energy: -149.936
Base-Backbone interact. energy: 0.080
local terms energy: -147.103419
where:
bonds (distance) C4'-P energy: -27.503
bonds (distance) P-C4' energy: -26.315
flat angles C4'-P-C4' energy: -32.060
flat angles P-C4'-P energy: -20.130
tors. eta vs tors. theta energy: -41.095
Dist. restrs. and SS energy: 4.963 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 19
Temperature: 1.150000
Total energy: -543.530938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.530938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.797627 (E_RNA)
where:
Base-Base interactions energy: -402.721
where: short stacking energy: -155.884
Base-Backbone interact. energy: 0.033
local terms energy: -141.234396
where:
bonds (distance) C4'-P energy: -21.275
bonds (distance) P-C4' energy: -27.115
flat angles C4'-P-C4' energy: -30.680
flat angles P-C4'-P energy: -16.883
tors. eta vs tors. theta energy: -45.283
Dist. restrs. and SS energy: 0.267 (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: 10
=====================================
Write number: 19
Temperature: 1.200000
Total energy: -503.675618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.675618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.468023 (E_RNA)
where:
Base-Base interactions energy: -369.994
where: short stacking energy: -145.966
Base-Backbone interact. energy: 2.216
local terms energy: -136.689937
where:
bonds (distance) C4'-P energy: -20.967
bonds (distance) P-C4' energy: -29.114
flat angles C4'-P-C4' energy: -26.775
flat angles P-C4'-P energy: -24.818
tors. eta vs tors. theta energy: -35.016
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: 5
=====================================
Write number: 19
Temperature: 1.250000
Total energy: -492.275743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.275743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.559838 (E_RNA)
where:
Base-Base interactions energy: -364.973
where: short stacking energy: -144.072
Base-Backbone interact. energy: -0.727
local terms energy: -129.859699
where:
bonds (distance) C4'-P energy: -24.648
bonds (distance) P-C4' energy: -25.987
flat angles C4'-P-C4' energy: -24.679
flat angles P-C4'-P energy: -17.952
tors. eta vs tors. theta energy: -36.593
Dist. restrs. and SS energy: 3.284 (S_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: 19
Temperature: 1.300000
Total energy: -456.589127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.589127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.517508 (E_RNA)
where:
Base-Base interactions energy: -342.468
where: short stacking energy: -132.582
Base-Backbone interact. energy: -1.229
local terms energy: -117.820534
where:
bonds (distance) C4'-P energy: -20.170
bonds (distance) P-C4' energy: -23.517
flat angles C4'-P-C4' energy: -24.829
flat angles P-C4'-P energy: -15.015
tors. eta vs tors. theta energy: -34.289
Dist. restrs. and SS energy: 4.928 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 19
Temperature: 1.350000
Total energy: -408.793840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.793840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.199738 (E_RNA)
where:
Base-Base interactions energy: -308.762
where: short stacking energy: -116.283
Base-Backbone interact. energy: -1.594
local terms energy: -100.843393
where:
bonds (distance) C4'-P energy: -15.038
bonds (distance) P-C4' energy: -20.279
flat angles C4'-P-C4' energy: -22.485
flat angles P-C4'-P energy: -14.098
tors. eta vs tors. theta energy: -28.944
Dist. restrs. and SS energy: 2.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 20
Temperature: 0.900000
Total energy: -587.504653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.504653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.952322 (E_RNA)
where:
Base-Base interactions energy: -428.935
where: short stacking energy: -176.264
Base-Backbone interact. energy: -0.313
local terms energy: -158.703752
where:
bonds (distance) C4'-P energy: -25.771
bonds (distance) P-C4' energy: -25.364
flat angles C4'-P-C4' energy: -31.433
flat angles P-C4'-P energy: -25.280
tors. eta vs tors. theta energy: -50.855
Dist. restrs. and SS energy: 0.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 20
Temperature: 0.950000
Total energy: -589.937207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.937207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.142311 (E_RNA)
where:
Base-Base interactions energy: -432.056
where: short stacking energy: -177.845
Base-Backbone interact. energy: -0.001
local terms energy: -158.085565
where:
bonds (distance) C4'-P energy: -24.475
bonds (distance) P-C4' energy: -24.506
flat angles C4'-P-C4' energy: -33.269
flat angles P-C4'-P energy: -24.391
tors. eta vs tors. theta energy: -51.444
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: 4
=====================================
Write number: 20
Temperature: 1.000000
Total energy: -574.963848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.963848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.123447 (E_RNA)
where:
Base-Base interactions energy: -421.744
where: short stacking energy: -168.806
Base-Backbone interact. energy: -0.004
local terms energy: -153.375910
where:
bonds (distance) C4'-P energy: -28.575
bonds (distance) P-C4' energy: -22.571
flat angles C4'-P-C4' energy: -29.326
flat angles P-C4'-P energy: -22.214
tors. eta vs tors. theta energy: -50.690
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 20
Temperature: 1.050000
Total energy: -573.485788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.485788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.787534 (E_RNA)
where:
Base-Base interactions energy: -417.513
where: short stacking energy: -163.494
Base-Backbone interact. energy: -0.024
local terms energy: -156.250373
where:
bonds (distance) C4'-P energy: -27.440
bonds (distance) P-C4' energy: -23.934
flat angles C4'-P-C4' energy: -32.483
flat angles P-C4'-P energy: -24.485
tors. eta vs tors. theta energy: -47.907
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: 7
=====================================
Write number: 20
Temperature: 1.100000
Total energy: -558.149301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.149301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.997340 (E_RNA)
where:
Base-Base interactions energy: -402.930
where: short stacking energy: -165.206
Base-Backbone interact. energy: -0.006
local terms energy: -156.747870
where:
bonds (distance) C4'-P energy: -24.994
bonds (distance) P-C4' energy: -25.429
flat angles C4'-P-C4' energy: -37.752
flat angles P-C4'-P energy: -20.460
tors. eta vs tors. theta energy: -48.112
Dist. restrs. and SS energy: 0.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.687 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 20
Temperature: 1.150000
Total energy: -499.595420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.595420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.585869 (E_RNA)
where:
Base-Base interactions energy: -371.775
where: short stacking energy: -140.007
Base-Backbone interact. energy: 0.486
local terms energy: -131.710284
where:
bonds (distance) C4'-P energy: -18.858
bonds (distance) P-C4' energy: -26.297
flat angles C4'-P-C4' energy: -30.067
flat angles P-C4'-P energy: -18.674
tors. eta vs tors. theta energy: -37.815
Dist. restrs. and SS energy: 1.990 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.414 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 20
Temperature: 1.200000
Total energy: -519.543317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.543317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.082930 (E_RNA)
where:
Base-Base interactions energy: -386.112
where: short stacking energy: -151.858
Base-Backbone interact. energy: -0.412
local terms energy: -137.598888
where:
bonds (distance) C4'-P energy: -21.075
bonds (distance) P-C4' energy: -21.422
flat angles C4'-P-C4' energy: -32.617
flat angles P-C4'-P energy: -19.274
tors. eta vs tors. theta energy: -43.211
Dist. restrs. and SS energy: 3.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.040 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 20
Temperature: 1.250000
Total energy: -505.745368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.745368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.638953 (E_RNA)
where:
Base-Base interactions energy: -362.676
where: short stacking energy: -148.332
Base-Backbone interact. energy: -0.954
local terms energy: -143.008484
where:
bonds (distance) C4'-P energy: -28.612
bonds (distance) P-C4' energy: -27.843
flat angles C4'-P-C4' energy: -30.056
flat angles P-C4'-P energy: -14.623
tors. eta vs tors. theta energy: -41.875
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: 9, replica: 9
=====================================
Write number: 20
Temperature: 1.300000
Total energy: -447.785525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.785525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.139914 (E_RNA)
where:
Base-Base interactions energy: -333.738
where: short stacking energy: -122.920
Base-Backbone interact. energy: -1.705
local terms energy: -117.696534
where:
bonds (distance) C4'-P energy: -18.921
bonds (distance) P-C4' energy: -21.308
flat angles C4'-P-C4' energy: -28.269
flat angles P-C4'-P energy: -18.529
tors. eta vs tors. theta energy: -30.669
Dist. restrs. and SS energy: 5.354 (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: 8
=====================================
Write number: 20
Temperature: 1.350000
Total energy: -389.558550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.558550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.386515 (E_RNA)
where:
Base-Base interactions energy: -295.463
where: short stacking energy: -104.052
Base-Backbone interact. energy: 2.043
local terms energy: -99.966196
where:
bonds (distance) C4'-P energy: -25.207
bonds (distance) P-C4' energy: -18.935
flat angles C4'-P-C4' energy: -20.839
flat angles P-C4'-P energy: -10.519
tors. eta vs tors. theta energy: -24.466
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: 3
=====================================
Write number: 21
Temperature: 0.900000
Total energy: -582.882477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.882477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.985920 (E_RNA)
where:
Base-Base interactions energy: -425.274
where: short stacking energy: -170.358
Base-Backbone interact. energy: -0.002
local terms energy: -157.821994
where:
bonds (distance) C4'-P energy: -23.935
bonds (distance) P-C4' energy: -26.246
flat angles C4'-P-C4' energy: -32.082
flat angles P-C4'-P energy: -25.723
tors. eta vs tors. theta energy: -49.836
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 21
Temperature: 0.950000
Total energy: -586.513196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.513196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.650117 (E_RNA)
where:
Base-Base interactions energy: -424.938
where: short stacking energy: -174.945
Base-Backbone interact. energy: -0.027
local terms energy: -162.233597
where:
bonds (distance) C4'-P energy: -27.244
bonds (distance) P-C4' energy: -31.960
flat angles C4'-P-C4' energy: -31.715
flat angles P-C4'-P energy: -22.295
tors. eta vs tors. theta energy: -49.020
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 21
Temperature: 1.000000
Total energy: -585.278022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.278022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.835797 (E_RNA)
where:
Base-Base interactions energy: -427.401
where: short stacking energy: -174.558
Base-Backbone interact. energy: -0.772
local terms energy: -157.662882
where:
bonds (distance) C4'-P energy: -26.981
bonds (distance) P-C4' energy: -24.752
flat angles C4'-P-C4' energy: -33.738
flat angles P-C4'-P energy: -24.770
tors. eta vs tors. theta energy: -47.422
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: 7
=====================================
Write number: 21
Temperature: 1.050000
Total energy: -571.293988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.293988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.509165 (E_RNA)
where:
Base-Base interactions energy: -421.811
where: short stacking energy: -165.219
Base-Backbone interact. energy: -0.003
local terms energy: -150.510943
where:
bonds (distance) C4'-P energy: -23.388
bonds (distance) P-C4' energy: -27.548
flat angles C4'-P-C4' energy: -28.634
flat angles P-C4'-P energy: -22.515
tors. eta vs tors. theta energy: -48.426
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.816 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 21
Temperature: 1.100000
Total energy: -559.867585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.867585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.992900 (E_RNA)
where:
Base-Base interactions energy: -408.374
where: short stacking energy: -166.466
Base-Backbone interact. energy: -0.246
local terms energy: -151.372291
where:
bonds (distance) C4'-P energy: -21.600
bonds (distance) P-C4' energy: -29.339
flat angles C4'-P-C4' energy: -32.190
flat angles P-C4'-P energy: -22.282
tors. eta vs tors. theta energy: -45.960
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 21
Temperature: 1.150000
Total energy: -515.937690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.937690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.165712 (E_RNA)
where:
Base-Base interactions energy: -385.242
where: short stacking energy: -153.295
Base-Backbone interact. energy: -0.042
local terms energy: -131.196731
where:
bonds (distance) C4'-P energy: -18.790
bonds (distance) P-C4' energy: -21.909
flat angles C4'-P-C4' energy: -28.139
flat angles P-C4'-P energy: -21.215
tors. eta vs tors. theta energy: -41.143
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 21
Temperature: 1.200000
Total energy: -534.957019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.957019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.720614 (E_RNA)
where:
Base-Base interactions energy: -398.947
where: short stacking energy: -157.832
Base-Backbone interact. energy: -0.433
local terms energy: -136.794747
where:
bonds (distance) C4'-P energy: -15.665
bonds (distance) P-C4' energy: -23.452
flat angles C4'-P-C4' energy: -31.984
flat angles P-C4'-P energy: -22.671
tors. eta vs tors. theta energy: -43.022
Dist. restrs. and SS energy: 0.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 21
Temperature: 1.250000
Total energy: -478.639818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.639818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.204505 (E_RNA)
where:
Base-Base interactions energy: -350.871
where: short stacking energy: -134.207
Base-Backbone interact. energy: 0.917
local terms energy: -129.250009
where:
bonds (distance) C4'-P energy: -23.417
bonds (distance) P-C4' energy: -28.387
flat angles C4'-P-C4' energy: -21.728
flat angles P-C4'-P energy: -23.134
tors. eta vs tors. theta energy: -32.584
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: 9
=====================================
Write number: 21
Temperature: 1.300000
Total energy: -459.116959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.116959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.700273 (E_RNA)
where:
Base-Base interactions energy: -339.584
where: short stacking energy: -134.069
Base-Backbone interact. energy: -0.777
local terms energy: -124.339671
where:
bonds (distance) C4'-P energy: -20.630
bonds (distance) P-C4' energy: -27.465
flat angles C4'-P-C4' energy: -23.348
flat angles P-C4'-P energy: -17.301
tors. eta vs tors. theta energy: -35.595
Dist. restrs. and SS energy: 5.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 21
Temperature: 1.350000
Total energy: -405.279869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.279869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.330398 (E_RNA)
where:
Base-Base interactions energy: -289.168
where: short stacking energy: -102.138
Base-Backbone interact. energy: -0.141
local terms energy: -121.021844
where:
bonds (distance) C4'-P energy: -19.354
bonds (distance) P-C4' energy: -31.052
flat angles C4'-P-C4' energy: -29.631
flat angles P-C4'-P energy: -17.179
tors. eta vs tors. theta energy: -23.805
Dist. restrs. and SS energy: 5.051 (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: 3
=====================================
Write number: 22
Temperature: 0.900000
Total energy: -584.627712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.627712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.709328 (E_RNA)
where:
Base-Base interactions energy: -422.796
where: short stacking energy: -167.728
Base-Backbone interact. energy: -0.001
local terms energy: -161.913075
where:
bonds (distance) C4'-P energy: -23.547
bonds (distance) P-C4' energy: -32.902
flat angles C4'-P-C4' energy: -31.358
flat angles P-C4'-P energy: -24.447
tors. eta vs tors. theta energy: -49.659
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: 2, replica: 4
=====================================
Write number: 22
Temperature: 0.950000
Total energy: -591.984530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.984530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.210067 (E_RNA)
where:
Base-Base interactions energy: -431.536
where: short stacking energy: -173.470
Base-Backbone interact. energy: -0.002
local terms energy: -160.969668
where:
bonds (distance) C4'-P energy: -26.862
bonds (distance) P-C4' energy: -28.913
flat angles C4'-P-C4' energy: -34.203
flat angles P-C4'-P energy: -20.424
tors. eta vs tors. theta energy: -50.568
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 22
Temperature: 1.000000
Total energy: -574.720772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.720772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.038144 (E_RNA)
where:
Base-Base interactions energy: -421.417
where: short stacking energy: -167.165
Base-Backbone interact. energy: -0.014
local terms energy: -153.607321
where:
bonds (distance) C4'-P energy: -23.652
bonds (distance) P-C4' energy: -27.155
flat angles C4'-P-C4' energy: -31.272
flat angles P-C4'-P energy: -22.909
tors. eta vs tors. theta energy: -48.619
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: 7
=====================================
Write number: 22
Temperature: 1.050000
Total energy: -571.996731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.996731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.064985 (E_RNA)
where:
Base-Base interactions energy: -407.564
where: short stacking energy: -162.409
Base-Backbone interact. energy: -0.004
local terms energy: -164.789498
where:
bonds (distance) C4'-P energy: -28.853
bonds (distance) P-C4' energy: -29.292
flat angles C4'-P-C4' energy: -32.910
flat angles P-C4'-P energy: -27.263
tors. eta vs tors. theta energy: -46.471
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 22
Temperature: 1.100000
Total energy: -527.327923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.327923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.457970 (E_RNA)
where:
Base-Base interactions energy: -386.700
where: short stacking energy: -148.334
Base-Backbone interact. energy: -0.698
local terms energy: -141.434002
where:
bonds (distance) C4'-P energy: -24.239
bonds (distance) P-C4' energy: -26.215
flat angles C4'-P-C4' energy: -31.911
flat angles P-C4'-P energy: -19.371
tors. eta vs tors. theta energy: -39.698
Dist. restrs. and SS energy: 1.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 22
Temperature: 1.150000
Total energy: -551.840573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.840573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.408658 (E_RNA)
where:
Base-Base interactions energy: -402.241
where: short stacking energy: -157.104
Base-Backbone interact. energy: -0.126
local terms energy: -151.056368
where:
bonds (distance) C4'-P energy: -28.310
bonds (distance) P-C4' energy: -24.684
flat angles C4'-P-C4' energy: -33.707
flat angles P-C4'-P energy: -19.791
tors. eta vs tors. theta energy: -44.565
Dist. restrs. and SS energy: 0.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.015 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 22
Temperature: 1.200000
Total energy: -529.708982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.708982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.958855 (E_RNA)
where:
Base-Base interactions energy: -394.624
where: short stacking energy: -151.903
Base-Backbone interact. energy: -0.029
local terms energy: -135.917617
where:
bonds (distance) C4'-P energy: -21.574
bonds (distance) P-C4' energy: -20.504
flat angles C4'-P-C4' energy: -31.991
flat angles P-C4'-P energy: -15.035
tors. eta vs tors. theta energy: -46.815
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.612 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 22
Temperature: 1.250000
Total energy: -478.270884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.270884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.859127 (E_RNA)
where:
Base-Base interactions energy: -353.138
where: short stacking energy: -137.212
Base-Backbone interact. energy: -0.570
local terms energy: -126.151121
where:
bonds (distance) C4'-P energy: -17.789
bonds (distance) P-C4' energy: -24.024
flat angles C4'-P-C4' energy: -28.843
flat angles P-C4'-P energy: -19.375
tors. eta vs tors. theta energy: -36.121
Dist. restrs. and SS energy: 1.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 22
Temperature: 1.300000
Total energy: -445.233782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.233782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.873363 (E_RNA)
where:
Base-Base interactions energy: -330.693
where: short stacking energy: -124.143
Base-Backbone interact. energy: 0.091
local terms energy: -120.271436
where:
bonds (distance) C4'-P energy: -20.326
bonds (distance) P-C4' energy: -20.318
flat angles C4'-P-C4' energy: -28.254
flat angles P-C4'-P energy: -18.831
tors. eta vs tors. theta energy: -32.542
Dist. restrs. and SS energy: 5.640 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 22
Temperature: 1.350000
Total energy: -393.574292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.574292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.081152 (E_RNA)
where:
Base-Base interactions energy: -274.733
where: short stacking energy: -96.608
Base-Backbone interact. energy: 0.165
local terms energy: -123.513715
where:
bonds (distance) C4'-P energy: -24.276
bonds (distance) P-C4' energy: -27.824
flat angles C4'-P-C4' energy: -29.384
flat angles P-C4'-P energy: -18.603
tors. eta vs tors. theta energy: -23.427
Dist. restrs. and SS energy: 4.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 23
Temperature: 0.900000
Total energy: -592.778050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.778050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.846201 (E_RNA)
where:
Base-Base interactions energy: -433.995
where: short stacking energy: -175.783
Base-Backbone interact. energy: -0.002
local terms energy: -158.849171
where:
bonds (distance) C4'-P energy: -27.895
bonds (distance) P-C4' energy: -25.395
flat angles C4'-P-C4' energy: -32.853
flat angles P-C4'-P energy: -21.148
tors. eta vs tors. theta energy: -51.559
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 23
Temperature: 0.950000
Total energy: -583.527659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.527659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.851255 (E_RNA)
where:
Base-Base interactions energy: -418.596
where: short stacking energy: -168.960
Base-Backbone interact. energy: -0.158
local terms energy: -165.097253
where:
bonds (distance) C4'-P energy: -29.663
bonds (distance) P-C4' energy: -25.109
flat angles C4'-P-C4' energy: -34.599
flat angles P-C4'-P energy: -26.214
tors. eta vs tors. theta energy: -49.512
Dist. restrs. and SS energy: 0.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 23
Temperature: 1.000000
Total energy: -587.257799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.257799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.636594 (E_RNA)
where:
Base-Base interactions energy: -426.687
where: short stacking energy: -174.896
Base-Backbone interact. energy: -0.011
local terms energy: -160.938576
where:
bonds (distance) C4'-P energy: -24.656
bonds (distance) P-C4' energy: -26.394
flat angles C4'-P-C4' energy: -33.239
flat angles P-C4'-P energy: -25.806
tors. eta vs tors. theta energy: -50.844
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: 7
=====================================
Write number: 23
Temperature: 1.050000
Total energy: -570.715283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.715283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.846125 (E_RNA)
where:
Base-Base interactions energy: -414.196
where: short stacking energy: -165.973
Base-Backbone interact. energy: -0.000
local terms energy: -158.975671
where:
bonds (distance) C4'-P energy: -30.131
bonds (distance) P-C4' energy: -23.404
flat angles C4'-P-C4' energy: -34.245
flat angles P-C4'-P energy: -24.021
tors. eta vs tors. theta energy: -47.175
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.326 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 23
Temperature: 1.100000
Total energy: -534.104663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.104663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.720718 (E_RNA)
where:
Base-Base interactions energy: -388.467
where: short stacking energy: -151.617
Base-Backbone interact. energy: -0.001
local terms energy: -146.253019
where:
bonds (distance) C4'-P energy: -23.059
bonds (distance) P-C4' energy: -29.544
flat angles C4'-P-C4' energy: -34.145
flat angles P-C4'-P energy: -19.663
tors. eta vs tors. theta energy: -39.842
Dist. restrs. and SS energy: 0.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 23
Temperature: 1.150000
Total energy: -557.241548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.241548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.587099 (E_RNA)
where:
Base-Base interactions energy: -406.656
where: short stacking energy: -159.115
Base-Backbone interact. energy: -0.168
local terms energy: -151.847524
where:
bonds (distance) C4'-P energy: -27.897
bonds (distance) P-C4' energy: -28.111
flat angles C4'-P-C4' energy: -28.329
flat angles P-C4'-P energy: -20.792
tors. eta vs tors. theta energy: -46.718
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.084 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 23
Temperature: 1.200000
Total energy: -540.589290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.589290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.195287 (E_RNA)
where:
Base-Base interactions energy: -396.741
where: short stacking energy: -158.644
Base-Backbone interact. energy: -0.012
local terms energy: -144.442519
where:
bonds (distance) C4'-P energy: -28.031
bonds (distance) P-C4' energy: -21.573
flat angles C4'-P-C4' energy: -25.660
flat angles P-C4'-P energy: -22.688
tors. eta vs tors. theta energy: -46.491
Dist. restrs. and SS energy: 0.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 23
Temperature: 1.250000
Total energy: -497.176163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.176163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.612944 (E_RNA)
where:
Base-Base interactions energy: -362.760
where: short stacking energy: -146.394
Base-Backbone interact. energy: 0.397
local terms energy: -135.249447
where:
bonds (distance) C4'-P energy: -24.322
bonds (distance) P-C4' energy: -24.387
flat angles C4'-P-C4' energy: -28.414
flat angles P-C4'-P energy: -22.105
tors. eta vs tors. theta energy: -36.021
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: 9, replica: 9
=====================================
Write number: 23
Temperature: 1.300000
Total energy: -456.561389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.561389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.877847 (E_RNA)
where:
Base-Base interactions energy: -335.050
where: short stacking energy: -122.894
Base-Backbone interact. energy: -0.920
local terms energy: -130.907808
where:
bonds (distance) C4'-P energy: -28.429
bonds (distance) P-C4' energy: -24.607
flat angles C4'-P-C4' energy: -28.656
flat angles P-C4'-P energy: -15.654
tors. eta vs tors. theta energy: -33.561
Dist. restrs. and SS energy: 10.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 23
Temperature: 1.350000
Total energy: -407.887526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.887526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.930707 (E_RNA)
where:
Base-Base interactions energy: -307.932
where: short stacking energy: -105.344
Base-Backbone interact. energy: 3.084
local terms energy: -106.082361
where:
bonds (distance) C4'-P energy: -23.709
bonds (distance) P-C4' energy: -19.164
flat angles C4'-P-C4' energy: -26.165
flat angles P-C4'-P energy: -11.356
tors. eta vs tors. theta energy: -25.690
Dist. restrs. and SS energy: 3.043 (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: 6
=====================================
Write number: 24
Temperature: 0.900000
Total energy: -593.706282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.706282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.849331 (E_RNA)
where:
Base-Base interactions energy: -426.918
where: short stacking energy: -168.951
Base-Backbone interact. energy: -0.000
local terms energy: -166.930886
where:
bonds (distance) C4'-P energy: -27.711
bonds (distance) P-C4' energy: -33.823
flat angles C4'-P-C4' energy: -31.922
flat angles P-C4'-P energy: -26.367
tors. eta vs tors. theta energy: -47.108
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: 3
=====================================
Write number: 24
Temperature: 0.950000
Total energy: -583.276086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.276086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.457071 (E_RNA)
where:
Base-Base interactions energy: -423.706
where: short stacking energy: -168.205
Base-Backbone interact. energy: -0.456
local terms energy: -159.294787
where:
bonds (distance) C4'-P energy: -31.253
bonds (distance) P-C4' energy: -27.056
flat angles C4'-P-C4' energy: -28.422
flat angles P-C4'-P energy: -21.850
tors. eta vs tors. theta energy: -50.714
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 24
Temperature: 1.000000
Total energy: -578.507222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.507222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.631356 (E_RNA)
where:
Base-Base interactions energy: -415.195
where: short stacking energy: -164.062
Base-Backbone interact. energy: -0.539
local terms energy: -162.952421
where:
bonds (distance) C4'-P energy: -25.414
bonds (distance) P-C4' energy: -31.397
flat angles C4'-P-C4' energy: -33.822
flat angles P-C4'-P energy: -22.651
tors. eta vs tors. theta energy: -49.668
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 24
Temperature: 1.050000
Total energy: -558.684735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.684735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.174611 (E_RNA)
where:
Base-Base interactions energy: -404.337
where: short stacking energy: -165.404
Base-Backbone interact. energy: -0.144
local terms energy: -155.654656
where:
bonds (distance) C4'-P energy: -28.107
bonds (distance) P-C4' energy: -30.399
flat angles C4'-P-C4' energy: -28.415
flat angles P-C4'-P energy: -24.782
tors. eta vs tors. theta energy: -43.951
Dist. restrs. and SS energy: 0.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.961 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 24
Temperature: 1.100000
Total energy: -567.268764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.268764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.500110 (E_RNA)
where:
Base-Base interactions energy: -410.131
where: short stacking energy: -156.825
Base-Backbone interact. energy: -0.082
local terms energy: -159.019307
where:
bonds (distance) C4'-P energy: -27.538
bonds (distance) P-C4' energy: -28.948
flat angles C4'-P-C4' energy: -34.357
flat angles P-C4'-P energy: -25.253
tors. eta vs tors. theta energy: -42.923
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.732 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 24
Temperature: 1.150000
Total energy: -527.455542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.455542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.625579 (E_RNA)
where:
Base-Base interactions energy: -385.858
where: short stacking energy: -143.191
Base-Backbone interact. energy: -0.003
local terms energy: -141.764534
where:
bonds (distance) C4'-P energy: -18.997
bonds (distance) P-C4' energy: -30.691
flat angles C4'-P-C4' energy: -29.434
flat angles P-C4'-P energy: -22.483
tors. eta vs tors. theta energy: -40.160
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 24
Temperature: 1.200000
Total energy: -540.776600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.776600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.928368 (E_RNA)
where:
Base-Base interactions energy: -393.550
where: short stacking energy: -151.399
Base-Backbone interact. energy: -0.002
local terms energy: -147.376733
where:
bonds (distance) C4'-P energy: -17.986
bonds (distance) P-C4' energy: -24.938
flat angles C4'-P-C4' energy: -33.811
flat angles P-C4'-P energy: -23.553
tors. eta vs tors. theta energy: -47.089
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 24
Temperature: 1.250000
Total energy: -478.120885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.120885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.297567 (E_RNA)
where:
Base-Base interactions energy: -359.447
where: short stacking energy: -142.203
Base-Backbone interact. energy: 2.844
local terms energy: -122.693878
where:
bonds (distance) C4'-P energy: -21.071
bonds (distance) P-C4' energy: -25.308
flat angles C4'-P-C4' energy: -27.359
flat angles P-C4'-P energy: -17.483
tors. eta vs tors. theta energy: -31.473
Dist. restrs. and SS energy: 1.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 24
Temperature: 1.300000
Total energy: -449.698923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.698923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.117503 (E_RNA)
where:
Base-Base interactions energy: -333.347
where: short stacking energy: -125.653
Base-Backbone interact. energy: -1.638
local terms energy: -122.132338
where:
bonds (distance) C4'-P energy: -23.006
bonds (distance) P-C4' energy: -26.576
flat angles C4'-P-C4' energy: -24.535
flat angles P-C4'-P energy: -15.873
tors. eta vs tors. theta energy: -32.143
Dist. restrs. and SS energy: 7.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 24
Temperature: 1.350000
Total energy: -431.699357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.699357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.011121 (E_RNA)
where:
Base-Base interactions energy: -328.062
where: short stacking energy: -118.973
Base-Backbone interact. energy: 0.747
local terms energy: -109.696805
where:
bonds (distance) C4'-P energy: -14.303
bonds (distance) P-C4' energy: -23.035
flat angles C4'-P-C4' energy: -24.829
flat angles P-C4'-P energy: -19.798
tors. eta vs tors. theta energy: -27.732
Dist. restrs. and SS energy: 5.312 (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: 25
Temperature: 0.900000
Total energy: -587.977238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.977238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.109913 (E_RNA)
where:
Base-Base interactions energy: -424.591
where: short stacking energy: -174.936
Base-Backbone interact. energy: -0.613
local terms energy: -162.905869
where:
bonds (distance) C4'-P energy: -26.215
bonds (distance) P-C4' energy: -31.699
flat angles C4'-P-C4' energy: -29.133
flat angles P-C4'-P energy: -25.855
tors. eta vs tors. theta energy: -50.004
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 25
Temperature: 0.950000
Total energy: -581.093049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.093049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.263951 (E_RNA)
where:
Base-Base interactions energy: -418.620
where: short stacking energy: -172.401
Base-Backbone interact. energy: -0.002
local terms energy: -162.641560
where:
bonds (distance) C4'-P energy: -26.330
bonds (distance) P-C4' energy: -29.514
flat angles C4'-P-C4' energy: -31.141
flat angles P-C4'-P energy: -25.196
tors. eta vs tors. theta energy: -50.461
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: 3, replica: 7
=====================================
Write number: 25
Temperature: 1.000000
Total energy: -569.611089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.611089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.779484 (E_RNA)
where:
Base-Base interactions energy: -410.129
where: short stacking energy: -161.924
Base-Backbone interact. energy: -0.516
local terms energy: -162.805247
where:
bonds (distance) C4'-P energy: -23.585
bonds (distance) P-C4' energy: -31.921
flat angles C4'-P-C4' energy: -34.002
flat angles P-C4'-P energy: -25.147
tors. eta vs tors. theta energy: -48.149
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.671 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 25
Temperature: 1.050000
Total energy: -573.987104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.987104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.365351 (E_RNA)
where:
Base-Base interactions energy: -421.181
where: short stacking energy: -168.379
Base-Backbone interact. energy: -0.211
local terms energy: -152.972638
where:
bonds (distance) C4'-P energy: -19.875
bonds (distance) P-C4' energy: -31.078
flat angles C4'-P-C4' energy: -31.503
flat angles P-C4'-P energy: -22.295
tors. eta vs tors. theta energy: -48.222
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 25
Temperature: 1.100000
Total energy: -556.952195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.952195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.271919 (E_RNA)
where:
Base-Base interactions energy: -409.820
where: short stacking energy: -164.222
Base-Backbone interact. energy: -0.002
local terms energy: -147.449438
where:
bonds (distance) C4'-P energy: -25.187
bonds (distance) P-C4' energy: -24.424
flat angles C4'-P-C4' energy: -31.673
flat angles P-C4'-P energy: -21.671
tors. eta vs tors. theta energy: -44.493
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 25
Temperature: 1.150000
Total energy: -539.514000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.514000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.746140 (E_RNA)
where:
Base-Base interactions energy: -386.266
where: short stacking energy: -151.740
Base-Backbone interact. energy: -0.061
local terms energy: -153.418553
where:
bonds (distance) C4'-P energy: -23.296
bonds (distance) P-C4' energy: -29.894
flat angles C4'-P-C4' energy: -34.450
flat angles P-C4'-P energy: -20.136
tors. eta vs tors. theta energy: -45.642
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 25
Temperature: 1.200000
Total energy: -524.783808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.783808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.914221 (E_RNA)
where:
Base-Base interactions energy: -388.056
where: short stacking energy: -152.841
Base-Backbone interact. energy: -0.218
local terms energy: -136.640985
where:
bonds (distance) C4'-P energy: -21.705
bonds (distance) P-C4' energy: -23.095
flat angles C4'-P-C4' energy: -25.589
flat angles P-C4'-P energy: -22.523
tors. eta vs tors. theta energy: -43.730
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 25
Temperature: 1.250000
Total energy: -471.260970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.260970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.501746 (E_RNA)
where:
Base-Base interactions energy: -347.294
where: short stacking energy: -133.822
Base-Backbone interact. energy: -0.501
local terms energy: -125.707378
where:
bonds (distance) C4'-P energy: -22.365
bonds (distance) P-C4' energy: -28.138
flat angles C4'-P-C4' energy: -19.921
flat angles P-C4'-P energy: -20.651
tors. eta vs tors. theta energy: -34.633
Dist. restrs. and SS energy: 2.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 25
Temperature: 1.300000
Total energy: -445.475039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.475039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.118797 (E_RNA)
where:
Base-Base interactions energy: -332.783
where: short stacking energy: -130.172
Base-Backbone interact. energy: 0.722
local terms energy: -125.058127
where:
bonds (distance) C4'-P energy: -24.485
bonds (distance) P-C4' energy: -27.668
flat angles C4'-P-C4' energy: -20.942
flat angles P-C4'-P energy: -19.500
tors. eta vs tors. theta energy: -32.464
Dist. restrs. and SS energy: 11.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 25
Temperature: 1.350000
Total energy: -421.571662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.571662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.421819 (E_RNA)
where:
Base-Base interactions energy: -305.626
where: short stacking energy: -113.267
Base-Backbone interact. energy: 1.965
local terms energy: -122.761028
where:
bonds (distance) C4'-P energy: -24.575
bonds (distance) P-C4' energy: -27.370
flat angles C4'-P-C4' energy: -25.625
flat angles P-C4'-P energy: -14.457
tors. eta vs tors. theta energy: -30.735
Dist. restrs. and SS energy: 4.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 26
Temperature: 0.900000
Total energy: -600.901894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.901894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.121394 (E_RNA)
where:
Base-Base interactions energy: -435.104
where: short stacking energy: -178.555
Base-Backbone interact. energy: -0.007
local terms energy: -166.010194
where:
bonds (distance) C4'-P energy: -30.008
bonds (distance) P-C4' energy: -31.056
flat angles C4'-P-C4' energy: -31.331
flat angles P-C4'-P energy: -23.392
tors. eta vs tors. theta energy: -50.223
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 26
Temperature: 0.950000
Total energy: -589.649058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.649058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.658225 (E_RNA)
where:
Base-Base interactions energy: -430.414
where: short stacking energy: -172.561
Base-Backbone interact. energy: -0.001
local terms energy: -159.242957
where:
bonds (distance) C4'-P energy: -25.822
bonds (distance) P-C4' energy: -28.276
flat angles C4'-P-C4' energy: -33.078
flat angles P-C4'-P energy: -21.931
tors. eta vs tors. theta energy: -50.136
Dist. restrs. and SS energy: 0.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 26
Temperature: 1.000000
Total energy: -578.294601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.294601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.424582 (E_RNA)
where:
Base-Base interactions energy: -411.947
where: short stacking energy: -165.330
Base-Backbone interact. energy: -0.002
local terms energy: -166.476188
where:
bonds (distance) C4'-P energy: -31.550
bonds (distance) P-C4' energy: -34.558
flat angles C4'-P-C4' energy: -32.804
flat angles P-C4'-P energy: -19.130
tors. eta vs tors. theta energy: -48.435
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 26
Temperature: 1.050000
Total energy: -568.982440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.982440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.383380 (E_RNA)
where:
Base-Base interactions energy: -417.322
where: short stacking energy: -165.277
Base-Backbone interact. energy: -0.003
local terms energy: -152.059207
where:
bonds (distance) C4'-P energy: -26.123
bonds (distance) P-C4' energy: -24.484
flat angles C4'-P-C4' energy: -29.640
flat angles P-C4'-P energy: -23.757
tors. eta vs tors. theta energy: -48.055
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: 2
=====================================
Write number: 26
Temperature: 1.100000
Total energy: -553.939514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.939514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.660550 (E_RNA)
where:
Base-Base interactions energy: -404.191
where: short stacking energy: -161.646
Base-Backbone interact. energy: -0.172
local terms energy: -150.297683
where:
bonds (distance) C4'-P energy: -21.739
bonds (distance) P-C4' energy: -34.176
flat angles C4'-P-C4' energy: -27.362
flat angles P-C4'-P energy: -20.808
tors. eta vs tors. theta energy: -46.212
Dist. restrs. and SS energy: 0.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 26
Temperature: 1.150000
Total energy: -554.327437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.327437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.467949 (E_RNA)
where:
Base-Base interactions energy: -411.397
where: short stacking energy: -159.118
Base-Backbone interact. energy: 0.678
local terms energy: -143.749025
where:
bonds (distance) C4'-P energy: -28.876
bonds (distance) P-C4' energy: -24.186
flat angles C4'-P-C4' energy: -27.882
flat angles P-C4'-P energy: -18.051
tors. eta vs tors. theta energy: -44.754
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 26
Temperature: 1.200000
Total energy: -490.684145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.684145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.719762 (E_RNA)
where:
Base-Base interactions energy: -358.613
where: short stacking energy: -133.458
Base-Backbone interact. energy: -0.074
local terms energy: -133.032872
where:
bonds (distance) C4'-P energy: -22.378
bonds (distance) P-C4' energy: -26.008
flat angles C4'-P-C4' energy: -31.273
flat angles P-C4'-P energy: -20.031
tors. eta vs tors. theta energy: -33.342
Dist. restrs. and SS energy: 1.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 26
Temperature: 1.250000
Total energy: -514.260146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.260146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.580119 (E_RNA)
where:
Base-Base interactions energy: -386.275
where: short stacking energy: -150.633
Base-Backbone interact. energy: -0.284
local terms energy: -128.020768
where:
bonds (distance) C4'-P energy: -15.008
bonds (distance) P-C4' energy: -18.606
flat angles C4'-P-C4' energy: -29.697
flat angles P-C4'-P energy: -22.112
tors. eta vs tors. theta energy: -42.598
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: 9, replica: 8
=====================================
Write number: 26
Temperature: 1.300000
Total energy: -422.197260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.197260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.597977 (E_RNA)
where:
Base-Base interactions energy: -313.357
where: short stacking energy: -110.455
Base-Backbone interact. energy: -0.474
local terms energy: -113.766670
where:
bonds (distance) C4'-P energy: -20.891
bonds (distance) P-C4' energy: -18.542
flat angles C4'-P-C4' energy: -30.751
flat angles P-C4'-P energy: -15.817
tors. eta vs tors. theta energy: -27.765
Dist. restrs. and SS energy: 5.401 (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: 9
=====================================
Write number: 26
Temperature: 1.350000
Total energy: -442.025024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.025024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.475435 (E_RNA)
where:
Base-Base interactions energy: -326.912
where: short stacking energy: -124.181
Base-Backbone interact. energy: -0.636
local terms energy: -117.927317
where:
bonds (distance) C4'-P energy: -21.115
bonds (distance) P-C4' energy: -29.185
flat angles C4'-P-C4' energy: -20.243
flat angles P-C4'-P energy: -14.816
tors. eta vs tors. theta energy: -32.568
Dist. restrs. and SS energy: 3.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 27
Temperature: 0.900000
Total energy: -590.333612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.333612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.443195 (E_RNA)
where:
Base-Base interactions energy: -423.936
where: short stacking energy: -170.844
Base-Backbone interact. energy: -0.005
local terms energy: -166.501708
where:
bonds (distance) C4'-P energy: -27.936
bonds (distance) P-C4' energy: -30.155
flat angles C4'-P-C4' energy: -35.379
flat angles P-C4'-P energy: -21.857
tors. eta vs tors. theta energy: -51.175
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: 2, replica: 4
=====================================
Write number: 27
Temperature: 0.950000
Total energy: -595.704150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.704150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.919524 (E_RNA)
where:
Base-Base interactions energy: -424.519
where: short stacking energy: -169.613
Base-Backbone interact. energy: -0.001
local terms energy: -171.399506
where:
bonds (distance) C4'-P energy: -32.516
bonds (distance) P-C4' energy: -30.931
flat angles C4'-P-C4' energy: -33.253
flat angles P-C4'-P energy: -25.898
tors. eta vs tors. theta energy: -48.802
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: 3, replica: 6
=====================================
Write number: 27
Temperature: 1.000000
Total energy: -576.727974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.727974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.778102 (E_RNA)
where:
Base-Base interactions energy: -420.895
where: short stacking energy: -164.336
Base-Backbone interact. energy: -0.039
local terms energy: -155.843825
where:
bonds (distance) C4'-P energy: -26.452
bonds (distance) P-C4' energy: -29.155
flat angles C4'-P-C4' energy: -27.949
flat angles P-C4'-P energy: -21.458
tors. eta vs tors. theta energy: -50.829
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: 4, replica: 2
=====================================
Write number: 27
Temperature: 1.050000
Total energy: -559.953035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.953035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.114548 (E_RNA)
where:
Base-Base interactions energy: -416.295
where: short stacking energy: -164.795
Base-Backbone interact. energy: -0.036
local terms energy: -143.783551
where:
bonds (distance) C4'-P energy: -24.106
bonds (distance) P-C4' energy: -25.359
flat angles C4'-P-C4' energy: -29.983
flat angles P-C4'-P energy: -20.526
tors. eta vs tors. theta energy: -43.809
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 27
Temperature: 1.100000
Total energy: -540.807346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.807346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.034514 (E_RNA)
where:
Base-Base interactions energy: -395.299
where: short stacking energy: -152.924
Base-Backbone interact. energy: 1.316
local terms energy: -148.331028
where:
bonds (distance) C4'-P energy: -24.571
bonds (distance) P-C4' energy: -30.203
flat angles C4'-P-C4' energy: -29.503
flat angles P-C4'-P energy: -20.480
tors. eta vs tors. theta energy: -43.574
Dist. restrs. and SS energy: 1.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 27
Temperature: 1.150000
Total energy: -540.005914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.005914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.464510 (E_RNA)
where:
Base-Base interactions energy: -400.314
where: short stacking energy: -159.364
Base-Backbone interact. energy: 0.204
local terms energy: -140.354109
where:
bonds (distance) C4'-P energy: -25.859
bonds (distance) P-C4' energy: -17.352
flat angles C4'-P-C4' energy: -32.581
flat angles P-C4'-P energy: -19.306
tors. eta vs tors. theta energy: -45.256
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: 27
Temperature: 1.200000
Total energy: -481.890420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.890420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.358343 (E_RNA)
where:
Base-Base interactions energy: -376.239
where: short stacking energy: -139.099
Base-Backbone interact. energy: -0.285
local terms energy: -105.833874
where:
bonds (distance) C4'-P energy: -20.048
bonds (distance) P-C4' energy: -12.915
flat angles C4'-P-C4' energy: -21.113
flat angles P-C4'-P energy: -13.634
tors. eta vs tors. theta energy: -38.124
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: 5
=====================================
Write number: 27
Temperature: 1.250000
Total energy: -520.652287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.652287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.829673 (E_RNA)
where:
Base-Base interactions energy: -389.286
where: short stacking energy: -149.451
Base-Backbone interact. energy: -0.014
local terms energy: -131.529426
where:
bonds (distance) C4'-P energy: -20.915
bonds (distance) P-C4' energy: -24.850
flat angles C4'-P-C4' energy: -25.086
flat angles P-C4'-P energy: -17.968
tors. eta vs tors. theta energy: -42.709
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 27
Temperature: 1.300000
Total energy: -432.697983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.697983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.864877 (E_RNA)
where:
Base-Base interactions energy: -318.967
where: short stacking energy: -119.108
Base-Backbone interact. energy: -0.454
local terms energy: -119.443083
where:
bonds (distance) C4'-P energy: -16.991
bonds (distance) P-C4' energy: -23.329
flat angles C4'-P-C4' energy: -28.391
flat angles P-C4'-P energy: -21.781
tors. eta vs tors. theta energy: -28.950
Dist. restrs. and SS energy: 6.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 27
Temperature: 1.350000
Total energy: -442.101013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.101013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.936940 (E_RNA)
where:
Base-Base interactions energy: -329.206
where: short stacking energy: -122.643
Base-Backbone interact. energy: 1.028
local terms energy: -118.758940
where:
bonds (distance) C4'-P energy: -25.578
bonds (distance) P-C4' energy: -22.952
flat angles C4'-P-C4' energy: -20.927
flat angles P-C4'-P energy: -17.246
tors. eta vs tors. theta energy: -32.056
Dist. restrs. and SS energy: 4.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 28
Temperature: 0.900000
Total energy: -584.928349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.928349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.968510 (E_RNA)
where:
Base-Base interactions energy: -423.786
where: short stacking energy: -168.800
Base-Backbone interact. energy: -0.280
local terms energy: -160.902320
where:
bonds (distance) C4'-P energy: -29.095
bonds (distance) P-C4' energy: -29.402
flat angles C4'-P-C4' energy: -31.743
flat angles P-C4'-P energy: -22.934
tors. eta vs tors. theta energy: -47.729
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: 4
=====================================
Write number: 28
Temperature: 0.950000
Total energy: -592.538904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.538904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.649441 (E_RNA)
where:
Base-Base interactions energy: -427.961
where: short stacking energy: -170.455
Base-Backbone interact. energy: -0.311
local terms energy: -164.377620
where:
bonds (distance) C4'-P energy: -27.562
bonds (distance) P-C4' energy: -32.966
flat angles C4'-P-C4' energy: -32.016
flat angles P-C4'-P energy: -24.667
tors. eta vs tors. theta energy: -47.167
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: 3, replica: 6
=====================================
Write number: 28
Temperature: 1.000000
Total energy: -582.275380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.275380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.579134 (E_RNA)
where:
Base-Base interactions energy: -418.793
where: short stacking energy: -167.639
Base-Backbone interact. energy: -0.001
local terms energy: -163.785983
where:
bonds (distance) C4'-P energy: -27.758
bonds (distance) P-C4' energy: -27.182
flat angles C4'-P-C4' energy: -30.159
flat angles P-C4'-P energy: -27.909
tors. eta vs tors. theta energy: -50.778
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 28
Temperature: 1.050000
Total energy: -571.033612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.033612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.237516 (E_RNA)
where:
Base-Base interactions energy: -417.648
where: short stacking energy: -168.306
Base-Backbone interact. energy: -0.487
local terms energy: -153.103048
where:
bonds (distance) C4'-P energy: -27.432
bonds (distance) P-C4' energy: -24.289
flat angles C4'-P-C4' energy: -27.108
flat angles P-C4'-P energy: -28.042
tors. eta vs tors. theta energy: -46.233
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 28
Temperature: 1.100000
Total energy: -551.648753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.648753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.947746 (E_RNA)
where:
Base-Base interactions energy: -397.450
where: short stacking energy: -160.448
Base-Backbone interact. energy: -0.544
local terms energy: -155.159387
where:
bonds (distance) C4'-P energy: -27.544
bonds (distance) P-C4' energy: -25.969
flat angles C4'-P-C4' energy: -31.572
flat angles P-C4'-P energy: -23.787
tors. eta vs tors. theta energy: -46.287
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.206 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 28
Temperature: 1.150000
Total energy: -538.448736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.448736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.685677 (E_RNA)
where:
Base-Base interactions energy: -375.386
where: short stacking energy: -146.357
Base-Backbone interact. energy: -0.787
local terms energy: -162.512740
where:
bonds (distance) C4'-P energy: -30.440
bonds (distance) P-C4' energy: -31.223
flat angles C4'-P-C4' energy: -31.758
flat angles P-C4'-P energy: -24.162
tors. eta vs tors. theta energy: -44.931
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: 7, replica: 5
=====================================
Write number: 28
Temperature: 1.200000
Total energy: -530.821741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.821741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.163890 (E_RNA)
where:
Base-Base interactions energy: -388.596
where: short stacking energy: -147.597
Base-Backbone interact. energy: -0.243
local terms energy: -142.324473
where:
bonds (distance) C4'-P energy: -20.210
bonds (distance) P-C4' energy: -30.363
flat angles C4'-P-C4' energy: -24.640
flat angles P-C4'-P energy: -23.623
tors. eta vs tors. theta energy: -43.488
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 28
Temperature: 1.250000
Total energy: -493.306203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.306203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.506114 (E_RNA)
where:
Base-Base interactions energy: -351.537
where: short stacking energy: -134.315
Base-Backbone interact. energy: -0.309
local terms energy: -144.659733
where:
bonds (distance) C4'-P energy: -25.809
bonds (distance) P-C4' energy: -30.609
flat angles C4'-P-C4' energy: -29.810
flat angles P-C4'-P energy: -24.183
tors. eta vs tors. theta energy: -34.248
Dist. restrs. and SS energy: 3.200 (S_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: 28
Temperature: 1.300000
Total energy: -449.307299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.307299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.062619 (E_RNA)
where:
Base-Base interactions energy: -335.941
where: short stacking energy: -123.264
Base-Backbone interact. energy: 1.296
local terms energy: -118.417921
where:
bonds (distance) C4'-P energy: -18.473
bonds (distance) P-C4' energy: -26.087
flat angles C4'-P-C4' energy: -25.250
flat angles P-C4'-P energy: -18.403
tors. eta vs tors. theta energy: -30.205
Dist. restrs. and SS energy: 3.755 (S_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: 28
Temperature: 1.350000
Total energy: -450.196363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.196363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.976129 (E_RNA)
where:
Base-Base interactions energy: -345.271
where: short stacking energy: -129.687
Base-Backbone interact. energy: -0.382
local terms energy: -109.323257
where:
bonds (distance) C4'-P energy: -18.778
bonds (distance) P-C4' energy: -18.836
flat angles C4'-P-C4' energy: -23.270
flat angles P-C4'-P energy: -14.553
tors. eta vs tors. theta energy: -33.887
Dist. restrs. and SS energy: 4.780 (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: 29
Temperature: 0.900000
Total energy: -590.284198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.284198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.521741 (E_RNA)
where:
Base-Base interactions energy: -426.848
where: short stacking energy: -175.713
Base-Backbone interact. energy: -0.003
local terms energy: -163.671469
where:
bonds (distance) C4'-P energy: -31.236
bonds (distance) P-C4' energy: -31.040
flat angles C4'-P-C4' energy: -26.823
flat angles P-C4'-P energy: -26.928
tors. eta vs tors. theta energy: -47.645
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: 29
Temperature: 0.950000
Total energy: -586.397441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.397441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.644989 (E_RNA)
where:
Base-Base interactions energy: -425.903
where: short stacking energy: -171.279
Base-Backbone interact. energy: -0.003
local terms energy: -160.738559
where:
bonds (distance) C4'-P energy: -26.496
bonds (distance) P-C4' energy: -23.945
flat angles C4'-P-C4' energy: -33.723
flat angles P-C4'-P energy: -26.277
tors. eta vs tors. theta energy: -50.297
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: 4
=====================================
Write number: 29
Temperature: 1.000000
Total energy: -581.033572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.033572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.464859 (E_RNA)
where:
Base-Base interactions energy: -426.686
where: short stacking energy: -171.349
Base-Backbone interact. energy: -0.034
local terms energy: -155.070348
where:
bonds (distance) C4'-P energy: -17.021
bonds (distance) P-C4' energy: -29.152
flat angles C4'-P-C4' energy: -32.529
flat angles P-C4'-P energy: -26.041
tors. eta vs tors. theta energy: -50.328
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 29
Temperature: 1.050000
Total energy: -574.033523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.033523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.213359 (E_RNA)
where:
Base-Base interactions energy: -422.065
where: short stacking energy: -170.470
Base-Backbone interact. energy: -0.042
local terms energy: -152.106282
where:
bonds (distance) C4'-P energy: -26.530
bonds (distance) P-C4' energy: -22.709
flat angles C4'-P-C4' energy: -31.085
flat angles P-C4'-P energy: -22.090
tors. eta vs tors. theta energy: -49.692
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 29
Temperature: 1.100000
Total energy: -565.440103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.440103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.006664 (E_RNA)
where:
Base-Base interactions energy: -406.879
where: short stacking energy: -164.649
Base-Backbone interact. energy: -0.000
local terms energy: -159.126986
where:
bonds (distance) C4'-P energy: -25.242
bonds (distance) P-C4' energy: -29.502
flat angles C4'-P-C4' energy: -34.251
flat angles P-C4'-P energy: -23.058
tors. eta vs tors. theta energy: -47.074
Dist. restrs. and SS energy: 0.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 29
Temperature: 1.150000
Total energy: -535.636368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.636368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.057719 (E_RNA)
where:
Base-Base interactions energy: -390.001
where: short stacking energy: -149.828
Base-Backbone interact. energy: 0.249
local terms energy: -146.305875
where:
bonds (distance) C4'-P energy: -27.919
bonds (distance) P-C4' energy: -28.736
flat angles C4'-P-C4' energy: -30.015
flat angles P-C4'-P energy: -14.652
tors. eta vs tors. theta energy: -44.984
Dist. restrs. and SS energy: 0.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 29
Temperature: 1.200000
Total energy: -532.580410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.580410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.310898 (E_RNA)
where:
Base-Base interactions energy: -382.721
where: short stacking energy: -158.450
Base-Backbone interact. energy: -0.644
local terms energy: -150.006067
where:
bonds (distance) C4'-P energy: -26.189
bonds (distance) P-C4' energy: -28.219
flat angles C4'-P-C4' energy: -30.777
flat angles P-C4'-P energy: -19.153
tors. eta vs tors. theta energy: -45.668
Dist. restrs. and SS energy: 0.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 29
Temperature: 1.250000
Total energy: -490.546482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.546482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.428127 (E_RNA)
where:
Base-Base interactions energy: -360.400
where: short stacking energy: -138.276
Base-Backbone interact. energy: -0.191
local terms energy: -131.836970
where:
bonds (distance) C4'-P energy: -25.176
bonds (distance) P-C4' energy: -21.976
flat angles C4'-P-C4' energy: -31.167
flat angles P-C4'-P energy: -14.402
tors. eta vs tors. theta energy: -39.115
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: 9, replica: 8
=====================================
Write number: 29
Temperature: 1.300000
Total energy: -461.752432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.752432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.407184 (E_RNA)
where:
Base-Base interactions energy: -337.261
where: short stacking energy: -128.137
Base-Backbone interact. energy: 1.279
local terms energy: -129.425368
where:
bonds (distance) C4'-P energy: -29.809
bonds (distance) P-C4' energy: -26.857
flat angles C4'-P-C4' energy: -25.037
flat angles P-C4'-P energy: -14.840
tors. eta vs tors. theta energy: -32.882
Dist. restrs. and SS energy: 3.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 29
Temperature: 1.350000
Total energy: -448.791621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.791621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.387849 (E_RNA)
where:
Base-Base interactions energy: -337.187
where: short stacking energy: -125.383
Base-Backbone interact. energy: 1.898
local terms energy: -115.099171
where:
bonds (distance) C4'-P energy: -17.413
bonds (distance) P-C4' energy: -26.193
flat angles C4'-P-C4' energy: -19.973
flat angles P-C4'-P energy: -16.754
tors. eta vs tors. theta energy: -34.766
Dist. restrs. and SS energy: 1.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 30
Temperature: 0.900000
Total energy: -591.524984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.524984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.729140 (E_RNA)
where:
Base-Base interactions energy: -426.946
where: short stacking energy: -173.945
Base-Backbone interact. energy: -0.003
local terms energy: -164.779818
where:
bonds (distance) C4'-P energy: -23.347
bonds (distance) P-C4' energy: -31.083
flat angles C4'-P-C4' energy: -35.272
flat angles P-C4'-P energy: -23.607
tors. eta vs tors. theta energy: -51.471
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 30
Temperature: 0.950000
Total energy: -588.841176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.841176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.110066 (E_RNA)
where:
Base-Base interactions energy: -427.616
where: short stacking energy: -171.376
Base-Backbone interact. energy: -0.002
local terms energy: -161.492172
where:
bonds (distance) C4'-P energy: -24.666
bonds (distance) P-C4' energy: -28.701
flat angles C4'-P-C4' energy: -35.942
flat angles P-C4'-P energy: -23.125
tors. eta vs tors. theta energy: -49.058
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: 1
=====================================
Write number: 30
Temperature: 1.000000
Total energy: -578.820029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.820029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.039336 (E_RNA)
where:
Base-Base interactions energy: -416.213
where: short stacking energy: -164.429
Base-Backbone interact. energy: -0.486
local terms energy: -162.340760
where:
bonds (distance) C4'-P energy: -21.827
bonds (distance) P-C4' energy: -30.783
flat angles C4'-P-C4' energy: -32.565
flat angles P-C4'-P energy: -27.511
tors. eta vs tors. theta energy: -49.654
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 30
Temperature: 1.050000
Total energy: -561.191561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.191561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.310320 (E_RNA)
where:
Base-Base interactions energy: -414.573
where: short stacking energy: -162.846
Base-Backbone interact. energy: -0.289
local terms energy: -146.952388
where:
bonds (distance) C4'-P energy: -27.738
bonds (distance) P-C4' energy: -21.203
flat angles C4'-P-C4' energy: -30.068
flat angles P-C4'-P energy: -22.478
tors. eta vs tors. theta energy: -45.465
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 30
Temperature: 1.100000
Total energy: -565.417395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.417395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.647998 (E_RNA)
where:
Base-Base interactions energy: -418.798
where: short stacking energy: -169.557
Base-Backbone interact. energy: -0.001
local terms energy: -146.849188
where:
bonds (distance) C4'-P energy: -21.406
bonds (distance) P-C4' energy: -30.763
flat angles C4'-P-C4' energy: -27.100
flat angles P-C4'-P energy: -17.487
tors. eta vs tors. theta energy: -50.093
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 30
Temperature: 1.150000
Total energy: -551.171713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.171713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.561654 (E_RNA)
where:
Base-Base interactions energy: -395.544
where: short stacking energy: -155.704
Base-Backbone interact. energy: -0.318
local terms energy: -155.699930
where:
bonds (distance) C4'-P energy: -28.267
bonds (distance) P-C4' energy: -26.553
flat angles C4'-P-C4' energy: -33.254
flat angles P-C4'-P energy: -22.318
tors. eta vs tors. theta energy: -45.308
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: 7
=====================================
Write number: 30
Temperature: 1.200000
Total energy: -537.325702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.325702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.596885 (E_RNA)
where:
Base-Base interactions energy: -409.313
where: short stacking energy: -159.571
Base-Backbone interact. energy: -0.209
local terms energy: -128.074858
where:
bonds (distance) C4'-P energy: -16.435
bonds (distance) P-C4' energy: -20.531
flat angles C4'-P-C4' energy: -24.175
flat angles P-C4'-P energy: -25.090
tors. eta vs tors. theta energy: -41.844
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 30
Temperature: 1.250000
Total energy: -480.563784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.563784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.499751 (E_RNA)
where:
Base-Base interactions energy: -350.391
where: short stacking energy: -135.746
Base-Backbone interact. energy: -1.974
local terms energy: -131.135351
where:
bonds (distance) C4'-P energy: -26.930
bonds (distance) P-C4' energy: -23.429
flat angles C4'-P-C4' energy: -25.496
flat angles P-C4'-P energy: -18.538
tors. eta vs tors. theta energy: -36.742
Dist. restrs. and SS energy: 2.936 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 30
Temperature: 1.300000
Total energy: -441.342972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.342972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.711287 (E_RNA)
where:
Base-Base interactions energy: -323.755
where: short stacking energy: -120.078
Base-Backbone interact. energy: -0.187
local terms energy: -120.769286
where:
bonds (distance) C4'-P energy: -21.758
bonds (distance) P-C4' energy: -26.931
flat angles C4'-P-C4' energy: -30.890
flat angles P-C4'-P energy: -13.970
tors. eta vs tors. theta energy: -27.220
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: 10, replica: 9
=====================================
Write number: 30
Temperature: 1.350000
Total energy: -453.559208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.559208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.935371 (E_RNA)
where:
Base-Base interactions energy: -339.718
where: short stacking energy: -130.003
Base-Backbone interact. energy: -0.399
local terms energy: -117.818608
where:
bonds (distance) C4'-P energy: -20.909
bonds (distance) P-C4' energy: -24.402
flat angles C4'-P-C4' energy: -15.833
flat angles P-C4'-P energy: -18.788
tors. eta vs tors. theta energy: -37.887
Dist. restrs. and SS energy: 4.376 (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: 3
=====================================
Write number: 31
Temperature: 0.900000
Total energy: -590.089603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.089603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.323929 (E_RNA)
where:
Base-Base interactions energy: -428.125
where: short stacking energy: -170.311
Base-Backbone interact. energy: -0.001
local terms energy: -162.197061
where:
bonds (distance) C4'-P energy: -29.297
bonds (distance) P-C4' energy: -25.028
flat angles C4'-P-C4' energy: -34.878
flat angles P-C4'-P energy: -25.747
tors. eta vs tors. theta energy: -47.247
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: 31
Temperature: 0.950000
Total energy: -589.626037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.626037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.676004 (E_RNA)
where:
Base-Base interactions energy: -422.925
where: short stacking energy: -170.846
Base-Backbone interact. energy: -0.001
local terms energy: -166.749391
where:
bonds (distance) C4'-P energy: -20.872
bonds (distance) P-C4' energy: -33.869
flat angles C4'-P-C4' energy: -33.020
flat angles P-C4'-P energy: -28.907
tors. eta vs tors. theta energy: -50.082
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: 3, replica: 6
=====================================
Write number: 31
Temperature: 1.000000
Total energy: -581.719012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.719012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.983807 (E_RNA)
where:
Base-Base interactions energy: -407.405
where: short stacking energy: -169.637
Base-Backbone interact. energy: -0.873
local terms energy: -173.705780
where:
bonds (distance) C4'-P energy: -32.752
bonds (distance) P-C4' energy: -30.573
flat angles C4'-P-C4' energy: -34.538
flat angles P-C4'-P energy: -26.746
tors. eta vs tors. theta energy: -49.097
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: 2
=====================================
Write number: 31
Temperature: 1.050000
Total energy: -563.129395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.129395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.323564 (E_RNA)
where:
Base-Base interactions energy: -409.148
where: short stacking energy: -163.379
Base-Backbone interact. energy: -0.038
local terms energy: -154.138078
where:
bonds (distance) C4'-P energy: -21.694
bonds (distance) P-C4' energy: -30.023
flat angles C4'-P-C4' energy: -34.250
flat angles P-C4'-P energy: -23.840
tors. eta vs tors. theta energy: -44.332
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: 5, replica: 4
=====================================
Write number: 31
Temperature: 1.100000
Total energy: -560.035347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.035347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.015569 (E_RNA)
where:
Base-Base interactions energy: -405.838
where: short stacking energy: -166.340
Base-Backbone interact. energy: -0.004
local terms energy: -155.214663
where:
bonds (distance) C4'-P energy: -25.828
bonds (distance) P-C4' energy: -27.261
flat angles C4'-P-C4' energy: -33.626
flat angles P-C4'-P energy: -20.130
tors. eta vs tors. theta energy: -48.369
Dist. restrs. and SS energy: 0.980 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 31
Temperature: 1.150000
Total energy: -550.050780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.050780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.437748 (E_RNA)
where:
Base-Base interactions energy: -400.671
where: short stacking energy: -152.804
Base-Backbone interact. energy: -0.156
local terms energy: -149.610329
where:
bonds (distance) C4'-P energy: -19.594
bonds (distance) P-C4' energy: -32.988
flat angles C4'-P-C4' energy: -32.385
flat angles P-C4'-P energy: -20.016
tors. eta vs tors. theta energy: -44.628
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: 7, replica: 5
=====================================
Write number: 31
Temperature: 1.200000
Total energy: -550.397558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.397558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.722845 (E_RNA)
where:
Base-Base interactions energy: -406.548
where: short stacking energy: -159.687
Base-Backbone interact. energy: -0.276
local terms energy: -143.898704
where:
bonds (distance) C4'-P energy: -22.629
bonds (distance) P-C4' energy: -27.619
flat angles C4'-P-C4' energy: -27.010
flat angles P-C4'-P energy: -20.414
tors. eta vs tors. theta energy: -46.227
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: 8, replica: 10
=====================================
Write number: 31
Temperature: 1.250000
Total energy: -474.195525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.195525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.768531 (E_RNA)
where:
Base-Base interactions energy: -353.100
where: short stacking energy: -129.609
Base-Backbone interact. energy: 1.221
local terms energy: -123.888981
where:
bonds (distance) C4'-P energy: -16.384
bonds (distance) P-C4' energy: -22.301
flat angles C4'-P-C4' energy: -31.940
flat angles P-C4'-P energy: -16.782
tors. eta vs tors. theta energy: -36.482
Dist. restrs. and SS energy: 1.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 31
Temperature: 1.300000
Total energy: -447.021919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.021919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.802405 (E_RNA)
where:
Base-Base interactions energy: -331.492
where: short stacking energy: -121.821
Base-Backbone interact. energy: 1.106
local terms energy: -120.416468
where:
bonds (distance) C4'-P energy: -21.272
bonds (distance) P-C4' energy: -29.117
flat angles C4'-P-C4' energy: -26.087
flat angles P-C4'-P energy: -14.383
tors. eta vs tors. theta energy: -29.558
Dist. restrs. and SS energy: 3.780 (S_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: 31
Temperature: 1.350000
Total energy: -460.034361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.034361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.388600 (E_RNA)
where:
Base-Base interactions energy: -348.794
where: short stacking energy: -132.778
Base-Backbone interact. energy: 3.972
local terms energy: -117.567111
where:
bonds (distance) C4'-P energy: -21.864
bonds (distance) P-C4' energy: -18.413
flat angles C4'-P-C4' energy: -22.246
flat angles P-C4'-P energy: -16.071
tors. eta vs tors. theta energy: -38.974
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: 1, replica: 1
=====================================
Write number: 32
Temperature: 0.900000
Total energy: -589.175735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.175735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.365857 (E_RNA)
where:
Base-Base interactions energy: -420.828
where: short stacking energy: -172.021
Base-Backbone interact. energy: -0.853
local terms energy: -167.684012
where:
bonds (distance) C4'-P energy: -29.155
bonds (distance) P-C4' energy: -27.123
flat angles C4'-P-C4' energy: -33.805
flat angles P-C4'-P energy: -27.169
tors. eta vs tors. theta energy: -50.432
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 32
Temperature: 0.950000
Total energy: -576.198038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.198038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.591076 (E_RNA)
where:
Base-Base interactions energy: -422.145
where: short stacking energy: -167.930
Base-Backbone interact. energy: -0.156
local terms energy: -154.290101
where:
bonds (distance) C4'-P energy: -25.688
bonds (distance) P-C4' energy: -27.142
flat angles C4'-P-C4' energy: -31.561
flat angles P-C4'-P energy: -23.444
tors. eta vs tors. theta energy: -46.455
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: 2
=====================================
Write number: 32
Temperature: 1.000000
Total energy: -573.107057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.107057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.307714 (E_RNA)
where:
Base-Base interactions energy: -416.721
where: short stacking energy: -164.328
Base-Backbone interact. energy: -0.005
local terms energy: -156.582350
where:
bonds (distance) C4'-P energy: -29.034
bonds (distance) P-C4' energy: -25.185
flat angles C4'-P-C4' energy: -32.838
flat angles P-C4'-P energy: -23.465
tors. eta vs tors. theta energy: -46.061
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: 6
=====================================
Write number: 32
Temperature: 1.050000
Total energy: -579.534275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.534275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.845526 (E_RNA)
where:
Base-Base interactions energy: -414.738
where: short stacking energy: -166.953
Base-Backbone interact. energy: -0.017
local terms energy: -165.090144
where:
bonds (distance) C4'-P energy: -27.778
bonds (distance) P-C4' energy: -29.672
flat angles C4'-P-C4' energy: -33.874
flat angles P-C4'-P energy: -23.961
tors. eta vs tors. theta energy: -49.805
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: 7
=====================================
Write number: 32
Temperature: 1.100000
Total energy: -552.641070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.641070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.777531 (E_RNA)
where:
Base-Base interactions energy: -404.392
where: short stacking energy: -156.267
Base-Backbone interact. energy: -0.831
local terms energy: -147.554986
where:
bonds (distance) C4'-P energy: -29.865
bonds (distance) P-C4' energy: -27.874
flat angles C4'-P-C4' energy: -22.887
flat angles P-C4'-P energy: -19.719
tors. eta vs tors. theta energy: -47.210
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: 6, replica: 4
=====================================
Write number: 32
Temperature: 1.150000
Total energy: -552.778436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.778436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.281402 (E_RNA)
where:
Base-Base interactions energy: -407.012
where: short stacking energy: -160.989
Base-Backbone interact. energy: -0.008
local terms energy: -146.261432
where:
bonds (distance) C4'-P energy: -21.867
bonds (distance) P-C4' energy: -28.159
flat angles C4'-P-C4' energy: -32.369
flat angles P-C4'-P energy: -16.917
tors. eta vs tors. theta energy: -46.950
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: 5
=====================================
Write number: 32
Temperature: 1.200000
Total energy: -537.152858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.152858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.838073 (E_RNA)
where:
Base-Base interactions energy: -391.692
where: short stacking energy: -158.362
Base-Backbone interact. energy: -0.715
local terms energy: -145.431155
where:
bonds (distance) C4'-P energy: -20.049
bonds (distance) P-C4' energy: -26.717
flat angles C4'-P-C4' energy: -30.052
flat angles P-C4'-P energy: -19.728
tors. eta vs tors. theta energy: -48.885
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: 10
=====================================
Write number: 32
Temperature: 1.250000
Total energy: -478.412835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.412835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.734047 (E_RNA)
where:
Base-Base interactions energy: -347.113
where: short stacking energy: -133.800
Base-Backbone interact. energy: -1.309
local terms energy: -131.312007
where:
bonds (distance) C4'-P energy: -21.263
bonds (distance) P-C4' energy: -28.995
flat angles C4'-P-C4' energy: -28.478
flat angles P-C4'-P energy: -18.592
tors. eta vs tors. theta energy: -33.984
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: 9
=====================================
Write number: 32
Temperature: 1.300000
Total energy: -476.730687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.730687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.577130 (E_RNA)
where:
Base-Base interactions energy: -356.127
where: short stacking energy: -138.410
Base-Backbone interact. energy: -0.979
local terms energy: -123.471787
where:
bonds (distance) C4'-P energy: -24.496
bonds (distance) P-C4' energy: -18.461
flat angles C4'-P-C4' energy: -24.139
flat angles P-C4'-P energy: -20.114
tors. eta vs tors. theta energy: -36.262
Dist. restrs. and SS energy: 3.846 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 32
Temperature: 1.350000
Total energy: -432.588206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.588206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.454418 (E_RNA)
where:
Base-Base interactions energy: -336.382
where: short stacking energy: -125.952
Base-Backbone interact. energy: -0.596
local terms energy: -97.476168
where:
bonds (distance) C4'-P energy: -16.331
bonds (distance) P-C4' energy: -15.716
flat angles C4'-P-C4' energy: -21.413
flat angles P-C4'-P energy: -17.268
tors. eta vs tors. theta energy: -26.748
Dist. restrs. and SS energy: 1.866 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 33
Temperature: 0.900000
Total energy: -604.330255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.330255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.591372 (E_RNA)
where:
Base-Base interactions energy: -436.463
where: short stacking energy: -178.555
Base-Backbone interact. energy: -0.582
local terms energy: -168.666402
where:
bonds (distance) C4'-P energy: -30.529
bonds (distance) P-C4' energy: -25.749
flat angles C4'-P-C4' energy: -36.890
flat angles P-C4'-P energy: -27.344
tors. eta vs tors. theta energy: -48.154
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.120 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 33
Temperature: 0.950000
Total energy: -577.216422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.216422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.606821 (E_RNA)
where:
Base-Base interactions energy: -410.239
where: short stacking energy: -167.388
Base-Backbone interact. energy: -0.231
local terms energy: -167.136495
where:
bonds (distance) C4'-P energy: -30.475
bonds (distance) P-C4' energy: -29.423
flat angles C4'-P-C4' energy: -33.762
flat angles P-C4'-P energy: -28.140
tors. eta vs tors. theta energy: -45.337
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: 3, replica: 2
=====================================
Write number: 33
Temperature: 1.000000
Total energy: -575.433153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.433153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.750979 (E_RNA)
where:
Base-Base interactions energy: -420.883
where: short stacking energy: -161.343
Base-Backbone interact. energy: -0.667
local terms energy: -154.200900
where:
bonds (distance) C4'-P energy: -25.588
bonds (distance) P-C4' energy: -25.631
flat angles C4'-P-C4' energy: -33.152
flat angles P-C4'-P energy: -24.845
tors. eta vs tors. theta energy: -44.985
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: 6
=====================================
Write number: 33
Temperature: 1.050000
Total energy: -571.685307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.685307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.961039 (E_RNA)
where:
Base-Base interactions energy: -418.019
where: short stacking energy: -170.524
Base-Backbone interact. energy: -0.300
local terms energy: -153.641674
where:
bonds (distance) C4'-P energy: -23.565
bonds (distance) P-C4' energy: -25.333
flat angles C4'-P-C4' energy: -34.132
flat angles P-C4'-P energy: -23.971
tors. eta vs tors. theta energy: -46.642
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 33
Temperature: 1.100000
Total energy: -559.925795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.925795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.392352 (E_RNA)
where:
Base-Base interactions energy: -406.736
where: short stacking energy: -163.254
Base-Backbone interact. energy: -0.003
local terms energy: -156.677869
where:
bonds (distance) C4'-P energy: -20.741
bonds (distance) P-C4' energy: -29.304
flat angles C4'-P-C4' energy: -33.509
flat angles P-C4'-P energy: -23.811
tors. eta vs tors. theta energy: -49.312
Dist. restrs. and SS energy: 0.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.024 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 33
Temperature: 1.150000
Total energy: -540.379064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.379064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.656645 (E_RNA)
where:
Base-Base interactions energy: -391.856
where: short stacking energy: -151.272
Base-Backbone interact. energy: -0.145
local terms energy: -148.655355
where:
bonds (distance) C4'-P energy: -28.454
bonds (distance) P-C4' energy: -28.992
flat angles C4'-P-C4' energy: -28.105
flat angles P-C4'-P energy: -21.643
tors. eta vs tors. theta energy: -41.461
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 33
Temperature: 1.200000
Total energy: -534.576132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.576132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.979933 (E_RNA)
where:
Base-Base interactions energy: -399.963
where: short stacking energy: -157.976
Base-Backbone interact. energy: -0.042
local terms energy: -134.975425
where:
bonds (distance) C4'-P energy: -24.480
bonds (distance) P-C4' energy: -22.767
flat angles C4'-P-C4' energy: -23.913
flat angles P-C4'-P energy: -19.390
tors. eta vs tors. theta energy: -44.425
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 33
Temperature: 1.250000
Total energy: -489.787556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.787556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.851386 (E_RNA)
where:
Base-Base interactions energy: -358.091
where: short stacking energy: -137.497
Base-Backbone interact. energy: -0.521
local terms energy: -134.239604
where:
bonds (distance) C4'-P energy: -19.197
bonds (distance) P-C4' energy: -24.263
flat angles C4'-P-C4' energy: -27.568
flat angles P-C4'-P energy: -23.360
tors. eta vs tors. theta energy: -39.851
Dist. restrs. and SS energy: 3.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 33
Temperature: 1.300000
Total energy: -474.337143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.337143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.108042 (E_RNA)
where:
Base-Base interactions energy: -345.037
where: short stacking energy: -122.146
Base-Backbone interact. energy: 0.373
local terms energy: -130.444381
where:
bonds (distance) C4'-P energy: -22.968
bonds (distance) P-C4' energy: -28.529
flat angles C4'-P-C4' energy: -29.218
flat angles P-C4'-P energy: -17.711
tors. eta vs tors. theta energy: -32.018
Dist. restrs. and SS energy: 0.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 33
Temperature: 1.350000
Total energy: -460.608807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.608807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.198137 (E_RNA)
where:
Base-Base interactions energy: -339.611
where: short stacking energy: -122.743
Base-Backbone interact. energy: -0.043
local terms energy: -121.544186
where:
bonds (distance) C4'-P energy: -21.955
bonds (distance) P-C4' energy: -23.259
flat angles C4'-P-C4' energy: -24.655
flat angles P-C4'-P energy: -16.398
tors. eta vs tors. theta energy: -35.278
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: 1, replica: 3
=====================================
Write number: 34
Temperature: 0.900000
Total energy: -583.997065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.997065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.092083 (E_RNA)
where:
Base-Base interactions energy: -428.338
where: short stacking energy: -164.788
Base-Backbone interact. energy: -0.156
local terms energy: -155.598132
where:
bonds (distance) C4'-P energy: -24.714
bonds (distance) P-C4' energy: -23.783
flat angles C4'-P-C4' energy: -32.940
flat angles P-C4'-P energy: -27.155
tors. eta vs tors. theta energy: -47.007
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: 34
Temperature: 0.950000
Total energy: -586.156126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.156126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.230009 (E_RNA)
where:
Base-Base interactions energy: -425.798
where: short stacking energy: -170.623
Base-Backbone interact. energy: -0.002
local terms energy: -160.429906
where:
bonds (distance) C4'-P energy: -20.115
bonds (distance) P-C4' energy: -33.029
flat angles C4'-P-C4' energy: -30.891
flat angles P-C4'-P energy: -26.951
tors. eta vs tors. theta energy: -49.444
Dist. restrs. and SS energy: 0.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 34
Temperature: 1.000000
Total energy: -586.510542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.510542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.908026 (E_RNA)
where:
Base-Base interactions energy: -429.357
where: short stacking energy: -174.639
Base-Backbone interact. energy: -0.284
local terms energy: -157.266558
where:
bonds (distance) C4'-P energy: -24.407
bonds (distance) P-C4' energy: -28.495
flat angles C4'-P-C4' energy: -31.846
flat angles P-C4'-P energy: -23.527
tors. eta vs tors. theta energy: -48.993
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: 4, replica: 2
=====================================
Write number: 34
Temperature: 1.050000
Total energy: -560.153795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.153795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.388144 (E_RNA)
where:
Base-Base interactions energy: -416.496
where: short stacking energy: -166.790
Base-Backbone interact. energy: -0.320
local terms energy: -143.571561
where:
bonds (distance) C4'-P energy: -22.360
bonds (distance) P-C4' energy: -20.152
flat angles C4'-P-C4' energy: -31.681
flat angles P-C4'-P energy: -23.756
tors. eta vs tors. theta energy: -45.621
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: 7
=====================================
Write number: 34
Temperature: 1.100000
Total energy: -571.178069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.178069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.501457 (E_RNA)
where:
Base-Base interactions energy: -413.960
where: short stacking energy: -159.162
Base-Backbone interact. energy: -0.239
local terms energy: -157.937621
where:
bonds (distance) C4'-P energy: -26.480
bonds (distance) P-C4' energy: -28.096
flat angles C4'-P-C4' energy: -35.046
flat angles P-C4'-P energy: -20.785
tors. eta vs tors. theta energy: -47.530
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 34
Temperature: 1.150000
Total energy: -550.232259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.232259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.428942 (E_RNA)
where:
Base-Base interactions energy: -410.736
where: short stacking energy: -168.321
Base-Backbone interact. energy: 0.319
local terms energy: -140.011576
where:
bonds (distance) C4'-P energy: -17.260
bonds (distance) P-C4' energy: -24.459
flat angles C4'-P-C4' energy: -28.384
flat angles P-C4'-P energy: -22.734
tors. eta vs tors. theta energy: -47.175
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: 7, replica: 4
=====================================
Write number: 34
Temperature: 1.200000
Total energy: -543.165938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.165938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.418297 (E_RNA)
where:
Base-Base interactions energy: -410.716
where: short stacking energy: -158.796
Base-Backbone interact. energy: -0.128
local terms energy: -132.574816
where:
bonds (distance) C4'-P energy: -18.550
bonds (distance) P-C4' energy: -20.813
flat angles C4'-P-C4' energy: -30.068
flat angles P-C4'-P energy: -18.738
tors. eta vs tors. theta energy: -44.406
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 34
Temperature: 1.250000
Total energy: -488.242077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.242077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.276486 (E_RNA)
where:
Base-Base interactions energy: -363.656
where: short stacking energy: -136.641
Base-Backbone interact. energy: -1.085
local terms energy: -124.535408
where:
bonds (distance) C4'-P energy: -26.002
bonds (distance) P-C4' energy: -29.339
flat angles C4'-P-C4' energy: -20.547
flat angles P-C4'-P energy: -14.539
tors. eta vs tors. theta energy: -34.108
Dist. restrs. and SS energy: 1.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 34
Temperature: 1.300000
Total energy: -476.974981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.974981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.175379 (E_RNA)
where:
Base-Base interactions energy: -356.363
where: short stacking energy: -136.536
Base-Backbone interact. energy: 1.177
local terms energy: -122.988626
where:
bonds (distance) C4'-P energy: -20.900
bonds (distance) P-C4' energy: -28.908
flat angles C4'-P-C4' energy: -25.289
flat angles P-C4'-P energy: -13.939
tors. eta vs tors. theta energy: -33.954
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: 10, replica: 8
=====================================
Write number: 34
Temperature: 1.350000
Total energy: -452.744820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.744820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.993453 (E_RNA)
where:
Base-Base interactions energy: -351.634
where: short stacking energy: -134.453
Base-Backbone interact. energy: 1.287
local terms energy: -103.646230
where:
bonds (distance) C4'-P energy: -15.943
bonds (distance) P-C4' energy: -7.842
flat angles C4'-P-C4' energy: -29.277
flat angles P-C4'-P energy: -16.323
tors. eta vs tors. theta energy: -34.262
Dist. restrs. and SS energy: 1.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 35
Temperature: 0.900000
Total energy: -584.599662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.599662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.654833 (E_RNA)
where:
Base-Base interactions energy: -420.762
where: short stacking energy: -169.562
Base-Backbone interact. energy: -0.003
local terms energy: -163.889251
where:
bonds (distance) C4'-P energy: -29.177
bonds (distance) P-C4' energy: -29.808
flat angles C4'-P-C4' energy: -33.230
flat angles P-C4'-P energy: -21.728
tors. eta vs tors. theta energy: -49.947
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 35
Temperature: 0.950000
Total energy: -577.719875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.719875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.899984 (E_RNA)
where:
Base-Base interactions energy: -418.181
where: short stacking energy: -172.417
Base-Backbone interact. energy: -0.003
local terms energy: -159.715980
where:
bonds (distance) C4'-P energy: -28.561
bonds (distance) P-C4' energy: -26.496
flat angles C4'-P-C4' energy: -31.337
flat angles P-C4'-P energy: -26.032
tors. eta vs tors. theta energy: -47.291
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: 1
=====================================
Write number: 35
Temperature: 1.000000
Total energy: -571.778030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.778030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.085918 (E_RNA)
where:
Base-Base interactions energy: -419.420
where: short stacking energy: -168.316
Base-Backbone interact. energy: -0.586
local terms energy: -152.079495
where:
bonds (distance) C4'-P energy: -27.139
bonds (distance) P-C4' energy: -23.318
flat angles C4'-P-C4' energy: -30.715
flat angles P-C4'-P energy: -24.091
tors. eta vs tors. theta energy: -46.817
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 35
Temperature: 1.050000
Total energy: -571.704986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.704986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.853490 (E_RNA)
where:
Base-Base interactions energy: -413.416
where: short stacking energy: -162.751
Base-Backbone interact. energy: -0.006
local terms energy: -159.302148
where:
bonds (distance) C4'-P energy: -25.970
bonds (distance) P-C4' energy: -31.427
flat angles C4'-P-C4' energy: -31.849
flat angles P-C4'-P energy: -21.455
tors. eta vs tors. theta energy: -48.601
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.871 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 35
Temperature: 1.100000
Total energy: -544.368239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.368239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.947635 (E_RNA)
where:
Base-Base interactions energy: -402.160
where: short stacking energy: -155.679
Base-Backbone interact. energy: -0.595
local terms energy: -142.192598
where:
bonds (distance) C4'-P energy: -19.286
bonds (distance) P-C4' energy: -27.469
flat angles C4'-P-C4' energy: -31.647
flat angles P-C4'-P energy: -21.638
tors. eta vs tors. theta energy: -42.151
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: 35
Temperature: 1.150000
Total energy: -543.117967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.117967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.457062 (E_RNA)
where:
Base-Base interactions energy: -402.778
where: short stacking energy: -159.296
Base-Backbone interact. energy: -0.123
local terms energy: -140.556605
where:
bonds (distance) C4'-P energy: -22.037
bonds (distance) P-C4' energy: -24.071
flat angles C4'-P-C4' energy: -28.156
flat angles P-C4'-P energy: -20.208
tors. eta vs tors. theta energy: -46.086
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: 7, replica: 5
=====================================
Write number: 35
Temperature: 1.200000
Total energy: -546.493209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.493209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.836980 (E_RNA)
where:
Base-Base interactions energy: -398.771
where: short stacking energy: -155.491
Base-Backbone interact. energy: -0.001
local terms energy: -148.065143
where:
bonds (distance) C4'-P energy: -21.432
bonds (distance) P-C4' energy: -22.286
flat angles C4'-P-C4' energy: -32.834
flat angles P-C4'-P energy: -24.039
tors. eta vs tors. theta energy: -47.475
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: 10
=====================================
Write number: 35
Temperature: 1.250000
Total energy: -494.463021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.463021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.304699 (E_RNA)
where:
Base-Base interactions energy: -360.085
where: short stacking energy: -137.539
Base-Backbone interact. energy: -0.551
local terms energy: -134.668717
where:
bonds (distance) C4'-P energy: -28.484
bonds (distance) P-C4' energy: -24.051
flat angles C4'-P-C4' energy: -22.546
flat angles P-C4'-P energy: -24.298
tors. eta vs tors. theta energy: -35.289
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: 9
=====================================
Write number: 35
Temperature: 1.300000
Total energy: -504.353585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.353585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.945066 (E_RNA)
where:
Base-Base interactions energy: -378.603
where: short stacking energy: -147.226
Base-Backbone interact. energy: -0.754
local terms energy: -125.587783
where:
bonds (distance) C4'-P energy: -13.175
bonds (distance) P-C4' energy: -25.172
flat angles C4'-P-C4' energy: -23.778
flat angles P-C4'-P energy: -21.512
tors. eta vs tors. theta energy: -41.951
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: 8
=====================================
Write number: 35
Temperature: 1.350000
Total energy: -451.866722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.866722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.137006 (E_RNA)
where:
Base-Base interactions energy: -338.597
where: short stacking energy: -118.303
Base-Backbone interact. energy: -0.014
local terms energy: -113.525967
where:
bonds (distance) C4'-P energy: -17.237
bonds (distance) P-C4' energy: -29.007
flat angles C4'-P-C4' energy: -20.391
flat angles P-C4'-P energy: -19.991
tors. eta vs tors. theta energy: -26.901
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 36
Temperature: 0.900000
Total energy: -590.704132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.704132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.874193 (E_RNA)
where:
Base-Base interactions energy: -420.841
where: short stacking energy: -166.585
Base-Backbone interact. energy: -0.294
local terms energy: -169.739037
where:
bonds (distance) C4'-P energy: -34.283
bonds (distance) P-C4' energy: -29.575
flat angles C4'-P-C4' energy: -33.918
flat angles P-C4'-P energy: -24.267
tors. eta vs tors. theta energy: -47.696
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 36
Temperature: 0.950000
Total energy: -580.480097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.480097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.545102 (E_RNA)
where:
Base-Base interactions energy: -424.012
where: short stacking energy: -167.749
Base-Backbone interact. energy: -0.601
local terms energy: -155.932540
where:
bonds (distance) C4'-P energy: -24.370
bonds (distance) P-C4' energy: -28.203
flat angles C4'-P-C4' energy: -31.195
flat angles P-C4'-P energy: -22.494
tors. eta vs tors. theta energy: -49.671
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: 3, replica: 1
=====================================
Write number: 36
Temperature: 1.000000
Total energy: -578.190094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.190094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.295438 (E_RNA)
where:
Base-Base interactions energy: -419.482
where: short stacking energy: -168.249
Base-Backbone interact. energy: -0.007
local terms energy: -158.806976
where:
bonds (distance) C4'-P energy: -24.963
bonds (distance) P-C4' energy: -29.351
flat angles C4'-P-C4' energy: -33.130
flat angles P-C4'-P energy: -22.311
tors. eta vs tors. theta energy: -49.051
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 36
Temperature: 1.050000
Total energy: -579.866269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.866269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.101361 (E_RNA)
where:
Base-Base interactions energy: -415.265
where: short stacking energy: -163.956
Base-Backbone interact. energy: -0.000
local terms energy: -165.977239
where:
bonds (distance) C4'-P energy: -26.495
bonds (distance) P-C4' energy: -31.694
flat angles C4'-P-C4' energy: -33.581
flat angles P-C4'-P energy: -23.184
tors. eta vs tors. theta energy: -51.022
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.142 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 36
Temperature: 1.100000
Total energy: -564.683432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.683432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.991140 (E_RNA)
where:
Base-Base interactions energy: -409.249
where: short stacking energy: -165.687
Base-Backbone interact. energy: -0.245
local terms energy: -155.496682
where:
bonds (distance) C4'-P energy: -27.122
bonds (distance) P-C4' energy: -26.138
flat angles C4'-P-C4' energy: -32.430
flat angles P-C4'-P energy: -22.350
tors. eta vs tors. theta energy: -47.455
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 36
Temperature: 1.150000
Total energy: -540.071728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.071728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.345809 (E_RNA)
where:
Base-Base interactions energy: -382.841
where: short stacking energy: -150.230
Base-Backbone interact. energy: -0.338
local terms energy: -157.166842
where:
bonds (distance) C4'-P energy: -27.820
bonds (distance) P-C4' energy: -29.396
flat angles C4'-P-C4' energy: -32.189
flat angles P-C4'-P energy: -23.401
tors. eta vs tors. theta energy: -44.360
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 36
Temperature: 1.200000
Total energy: -506.600125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.600125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.435036 (E_RNA)
where:
Base-Base interactions energy: -372.788
where: short stacking energy: -145.917
Base-Backbone interact. energy: 1.240
local terms energy: -135.887468
where:
bonds (distance) C4'-P energy: -24.089
bonds (distance) P-C4' energy: -20.789
flat angles C4'-P-C4' energy: -29.892
flat angles P-C4'-P energy: -20.720
tors. eta vs tors. theta energy: -40.397
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: 8, replica: 5
=====================================
Write number: 36
Temperature: 1.250000
Total energy: -534.520165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.520165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.829468 (E_RNA)
where:
Base-Base interactions energy: -394.473
where: short stacking energy: -147.947
Base-Backbone interact. energy: -0.001
local terms energy: -140.354867
where:
bonds (distance) C4'-P energy: -24.378
bonds (distance) P-C4' energy: -19.869
flat angles C4'-P-C4' energy: -33.309
flat angles P-C4'-P energy: -17.181
tors. eta vs tors. theta energy: -45.617
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: 9, replica: 9
=====================================
Write number: 36
Temperature: 1.300000
Total energy: -507.887772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.887772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.751026 (E_RNA)
where:
Base-Base interactions energy: -380.218
where: short stacking energy: -142.825
Base-Backbone interact. energy: 2.407
local terms energy: -130.940240
where:
bonds (distance) C4'-P energy: -25.843
bonds (distance) P-C4' energy: -28.009
flat angles C4'-P-C4' energy: -23.983
flat angles P-C4'-P energy: -16.841
tors. eta vs tors. theta energy: -36.265
Dist. restrs. and SS energy: 0.863 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 36
Temperature: 1.350000
Total energy: -457.907473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.907473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.998056 (E_RNA)
where:
Base-Base interactions energy: -333.772
where: short stacking energy: -120.777
Base-Backbone interact. energy: -0.094
local terms energy: -127.131752
where:
bonds (distance) C4'-P energy: -13.930
bonds (distance) P-C4' energy: -29.911
flat angles C4'-P-C4' energy: -27.409
flat angles P-C4'-P energy: -23.048
tors. eta vs tors. theta energy: -32.834
Dist. restrs. and SS energy: 3.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 37
Temperature: 0.900000
Total energy: -591.739123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.739123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.890293 (E_RNA)
where:
Base-Base interactions energy: -421.352
where: short stacking energy: -165.116
Base-Backbone interact. energy: -0.122
local terms energy: -170.416023
where:
bonds (distance) C4'-P energy: -29.733
bonds (distance) P-C4' energy: -30.092
flat angles C4'-P-C4' energy: -33.759
flat angles P-C4'-P energy: -26.006
tors. eta vs tors. theta energy: -50.827
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 37
Temperature: 0.950000
Total energy: -590.288597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.288597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.502090 (E_RNA)
where:
Base-Base interactions energy: -427.339
where: short stacking energy: -172.750
Base-Backbone interact. energy: -0.001
local terms energy: -163.162680
where:
bonds (distance) C4'-P energy: -26.550
bonds (distance) P-C4' energy: -30.375
flat angles C4'-P-C4' energy: -33.455
flat angles P-C4'-P energy: -25.034
tors. eta vs tors. theta energy: -47.748
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: 3
=====================================
Write number: 37
Temperature: 1.000000
Total energy: -572.287310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.287310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.509408 (E_RNA)
where:
Base-Base interactions energy: -420.198
where: short stacking energy: -167.073
Base-Backbone interact. energy: -0.405
local terms energy: -151.906122
where:
bonds (distance) C4'-P energy: -20.751
bonds (distance) P-C4' energy: -31.056
flat angles C4'-P-C4' energy: -26.687
flat angles P-C4'-P energy: -22.882
tors. eta vs tors. theta energy: -50.530
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: 4, replica: 4
=====================================
Write number: 37
Temperature: 1.050000
Total energy: -577.091079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.091079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.352415 (E_RNA)
where:
Base-Base interactions energy: -416.748
where: short stacking energy: -165.921
Base-Backbone interact. energy: -0.001
local terms energy: -160.804143
where:
bonds (distance) C4'-P energy: -27.325
bonds (distance) P-C4' energy: -27.464
flat angles C4'-P-C4' energy: -33.247
flat angles P-C4'-P energy: -22.834
tors. eta vs tors. theta energy: -49.934
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 37
Temperature: 1.100000
Total energy: -566.517979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.517979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.899649 (E_RNA)
where:
Base-Base interactions energy: -413.140
where: short stacking energy: -166.675
Base-Backbone interact. energy: -0.002
local terms energy: -154.671287
where:
bonds (distance) C4'-P energy: -29.861
bonds (distance) P-C4' energy: -22.692
flat angles C4'-P-C4' energy: -29.440
flat angles P-C4'-P energy: -25.066
tors. eta vs tors. theta energy: -47.611
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.914 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 37
Temperature: 1.150000
Total energy: -539.217886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.217886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.390786 (E_RNA)
where:
Base-Base interactions energy: -404.943
where: short stacking energy: -154.463
Base-Backbone interact. energy: 0.165
local terms energy: -134.612501
where:
bonds (distance) C4'-P energy: -19.291
bonds (distance) P-C4' energy: -25.084
flat angles C4'-P-C4' energy: -28.743
flat angles P-C4'-P energy: -17.051
tors. eta vs tors. theta energy: -44.443
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: 10
=====================================
Write number: 37
Temperature: 1.200000
Total energy: -500.052813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.052813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.135785 (E_RNA)
where:
Base-Base interactions energy: -364.819
where: short stacking energy: -139.497
Base-Backbone interact. energy: 1.308
local terms energy: -137.624561
where:
bonds (distance) C4'-P energy: -29.201
bonds (distance) P-C4' energy: -22.596
flat angles C4'-P-C4' energy: -28.231
flat angles P-C4'-P energy: -19.996
tors. eta vs tors. theta energy: -37.600
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: 8, replica: 9
=====================================
Write number: 37
Temperature: 1.250000
Total energy: -517.600757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.600757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.657422 (E_RNA)
where:
Base-Base interactions energy: -381.183
where: short stacking energy: -138.043
Base-Backbone interact. energy: -0.677
local terms energy: -135.797894
where:
bonds (distance) C4'-P energy: -23.436
bonds (distance) P-C4' energy: -23.662
flat angles C4'-P-C4' energy: -33.960
flat angles P-C4'-P energy: -15.884
tors. eta vs tors. theta energy: -38.856
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: 9, replica: 5
=====================================
Write number: 37
Temperature: 1.300000
Total energy: -536.454717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.454717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.716176 (E_RNA)
where:
Base-Base interactions energy: -395.124
where: short stacking energy: -153.658
Base-Backbone interact. energy: -0.044
local terms energy: -141.547867
where:
bonds (distance) C4'-P energy: -25.938
bonds (distance) P-C4' energy: -20.830
flat angles C4'-P-C4' energy: -27.935
flat angles P-C4'-P energy: -20.721
tors. eta vs tors. theta energy: -46.124
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: 10, replica: 8
=====================================
Write number: 37
Temperature: 1.350000
Total energy: -451.652271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.652271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.974567 (E_RNA)
where:
Base-Base interactions energy: -338.605
where: short stacking energy: -123.335
Base-Backbone interact. energy: -2.001
local terms energy: -113.369003
where:
bonds (distance) C4'-P energy: -20.847
bonds (distance) P-C4' energy: -18.959
flat angles C4'-P-C4' energy: -24.877
flat angles P-C4'-P energy: -17.290
tors. eta vs tors. theta energy: -31.395
Dist. restrs. and SS energy: 2.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 38
Temperature: 0.900000
Total energy: -600.347754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.347754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.420094 (E_RNA)
where:
Base-Base interactions energy: -429.653
where: short stacking energy: -170.990
Base-Backbone interact. energy: -0.000
local terms energy: -170.766743
where:
bonds (distance) C4'-P energy: -27.323
bonds (distance) P-C4' energy: -31.486
flat angles C4'-P-C4' energy: -36.769
flat angles P-C4'-P energy: -28.383
tors. eta vs tors. theta energy: -46.806
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 38
Temperature: 0.950000
Total energy: -588.546576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.546576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.880333 (E_RNA)
where:
Base-Base interactions energy: -425.126
where: short stacking energy: -170.807
Base-Backbone interact. energy: -0.042
local terms energy: -163.712064
where:
bonds (distance) C4'-P energy: -27.935
bonds (distance) P-C4' energy: -25.585
flat angles C4'-P-C4' energy: -32.931
flat angles P-C4'-P energy: -29.132
tors. eta vs tors. theta energy: -48.129
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: 4
=====================================
Write number: 38
Temperature: 1.000000
Total energy: -573.592172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.592172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.017853 (E_RNA)
where:
Base-Base interactions energy: -416.992
where: short stacking energy: -168.414
Base-Backbone interact. energy: -0.002
local terms energy: -157.024368
where:
bonds (distance) C4'-P energy: -25.730
bonds (distance) P-C4' energy: -25.742
flat angles C4'-P-C4' energy: -35.618
flat angles P-C4'-P energy: -21.039
tors. eta vs tors. theta energy: -48.895
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: 4, replica: 3
=====================================
Write number: 38
Temperature: 1.050000
Total energy: -573.270175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.270175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.454127 (E_RNA)
where:
Base-Base interactions energy: -421.044
where: short stacking energy: -174.031
Base-Backbone interact. energy: -0.239
local terms energy: -152.170705
where:
bonds (distance) C4'-P energy: -21.098
bonds (distance) P-C4' energy: -28.960
flat angles C4'-P-C4' energy: -27.404
flat angles P-C4'-P energy: -24.648
tors. eta vs tors. theta energy: -50.060
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: 7
=====================================
Write number: 38
Temperature: 1.100000
Total energy: -558.489960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.489960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.776587 (E_RNA)
where:
Base-Base interactions energy: -405.268
where: short stacking energy: -164.282
Base-Backbone interact. energy: -0.003
local terms energy: -155.106615
where:
bonds (distance) C4'-P energy: -25.584
bonds (distance) P-C4' energy: -27.020
flat angles C4'-P-C4' energy: -31.025
flat angles P-C4'-P energy: -23.740
tors. eta vs tors. theta energy: -47.737
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.601 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 38
Temperature: 1.150000
Total energy: -537.045792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.045792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.313079 (E_RNA)
where:
Base-Base interactions energy: -391.807
where: short stacking energy: -151.476
Base-Backbone interact. energy: -0.041
local terms energy: -145.465634
where:
bonds (distance) C4'-P energy: -26.720
bonds (distance) P-C4' energy: -27.289
flat angles C4'-P-C4' energy: -29.090
flat angles P-C4'-P energy: -20.127
tors. eta vs tors. theta energy: -42.239
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 38
Temperature: 1.200000
Total energy: -520.816461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.816461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.032685 (E_RNA)
where:
Base-Base interactions energy: -386.848
where: short stacking energy: -150.100
Base-Backbone interact. energy: -0.996
local terms energy: -133.188756
where:
bonds (distance) C4'-P energy: -22.103
bonds (distance) P-C4' energy: -18.226
flat angles C4'-P-C4' energy: -27.143
flat angles P-C4'-P energy: -24.490
tors. eta vs tors. theta energy: -41.226
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 38
Temperature: 1.250000
Total energy: -492.919479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.919479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.439315 (E_RNA)
where:
Base-Base interactions energy: -377.707
where: short stacking energy: -142.371
Base-Backbone interact. energy: -0.400
local terms energy: -115.332315
where:
bonds (distance) C4'-P energy: -18.356
bonds (distance) P-C4' energy: -17.568
flat angles C4'-P-C4' energy: -23.703
flat angles P-C4'-P energy: -17.803
tors. eta vs tors. theta energy: -37.902
Dist. restrs. and SS energy: 0.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 38
Temperature: 1.300000
Total energy: -526.601476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.601476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.950279 (E_RNA)
where:
Base-Base interactions energy: -386.919
where: short stacking energy: -154.057
Base-Backbone interact. energy: -0.385
local terms energy: -139.646123
where:
bonds (distance) C4'-P energy: -21.213
bonds (distance) P-C4' energy: -30.454
flat angles C4'-P-C4' energy: -25.717
flat angles P-C4'-P energy: -17.995
tors. eta vs tors. theta energy: -44.266
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: 10, replica: 8
=====================================
Write number: 38
Temperature: 1.350000
Total energy: -462.877887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.877887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.369732 (E_RNA)
where:
Base-Base interactions energy: -357.220
where: short stacking energy: -125.187
Base-Backbone interact. energy: -0.269
local terms energy: -105.880640
where:
bonds (distance) C4'-P energy: -16.718
bonds (distance) P-C4' energy: -22.398
flat angles C4'-P-C4' energy: -16.764
flat angles P-C4'-P energy: -18.755
tors. eta vs tors. theta energy: -31.246
Dist. restrs. and SS energy: 0.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 39
Temperature: 0.900000
Total energy: -585.584718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.584718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.740788 (E_RNA)
where:
Base-Base interactions energy: -425.479
where: short stacking energy: -169.266
Base-Backbone interact. energy: -0.156
local terms energy: -161.071084
where:
bonds (distance) C4'-P energy: -27.376
bonds (distance) P-C4' energy: -27.932
flat angles C4'-P-C4' energy: -33.188
flat angles P-C4'-P energy: -24.120
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: 0.966 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 39
Temperature: 0.950000
Total energy: -587.747679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.747679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.893663 (E_RNA)
where:
Base-Base interactions energy: -426.763
where: short stacking energy: -172.069
Base-Backbone interact. energy: -0.005
local terms energy: -161.125181
where:
bonds (distance) C4'-P energy: -28.379
bonds (distance) P-C4' energy: -29.354
flat angles C4'-P-C4' energy: -35.025
flat angles P-C4'-P energy: -21.206
tors. eta vs tors. theta energy: -47.161
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 39
Temperature: 1.000000
Total energy: -581.113003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.113003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.762819 (E_RNA)
where:
Base-Base interactions energy: -420.352
where: short stacking energy: -166.727
Base-Backbone interact. energy: -0.005
local terms energy: -161.968265
where:
bonds (distance) C4'-P energy: -20.899
bonds (distance) P-C4' energy: -30.838
flat angles C4'-P-C4' energy: -34.413
flat angles P-C4'-P energy: -25.965
tors. eta vs tors. theta energy: -49.853
Dist. restrs. and SS energy: 0.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 39
Temperature: 1.050000
Total energy: -570.002996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.002996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.289965 (E_RNA)
where:
Base-Base interactions energy: -414.962
where: short stacking energy: -167.244
Base-Backbone interact. energy: -0.690
local terms energy: -154.638006
where:
bonds (distance) C4'-P energy: -23.339
bonds (distance) P-C4' energy: -26.447
flat angles C4'-P-C4' energy: -34.572
flat angles P-C4'-P energy: -25.111
tors. eta vs tors. theta energy: -45.169
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: 5, replica: 3
=====================================
Write number: 39
Temperature: 1.100000
Total energy: -559.682252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.682252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.084375 (E_RNA)
where:
Base-Base interactions energy: -410.783
where: short stacking energy: -159.128
Base-Backbone interact. energy: -0.001
local terms energy: -149.300060
where:
bonds (distance) C4'-P energy: -26.332
bonds (distance) P-C4' energy: -17.232
flat angles C4'-P-C4' energy: -33.073
flat angles P-C4'-P energy: -27.084
tors. eta vs tors. theta energy: -45.580
Dist. restrs. and SS energy: 0.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 39
Temperature: 1.150000
Total energy: -531.866355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.866355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.221174 (E_RNA)
where:
Base-Base interactions energy: -385.699
where: short stacking energy: -147.435
Base-Backbone interact. energy: -1.226
local terms energy: -145.296900
where:
bonds (distance) C4'-P energy: -29.467
bonds (distance) P-C4' energy: -27.919
flat angles C4'-P-C4' energy: -28.309
flat angles P-C4'-P energy: -19.477
tors. eta vs tors. theta energy: -40.125
Dist. restrs. and SS energy: 0.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 39
Temperature: 1.200000
Total energy: -555.981816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.981816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.750900 (E_RNA)
where:
Base-Base interactions energy: -408.336
where: short stacking energy: -159.129
Base-Backbone interact. energy: -0.001
local terms energy: -149.151504
where:
bonds (distance) C4'-P energy: -23.958
bonds (distance) P-C4' energy: -24.803
flat angles C4'-P-C4' energy: -27.836
flat angles P-C4'-P energy: -24.008
tors. eta vs tors. theta energy: -48.547
Dist. restrs. and SS energy: 0.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.737 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 39
Temperature: 1.250000
Total energy: -536.912560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.912560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.357830 (E_RNA)
where:
Base-Base interactions energy: -392.616
where: short stacking energy: -153.760
Base-Backbone interact. energy: -0.279
local terms energy: -144.462046
where:
bonds (distance) C4'-P energy: -28.135
bonds (distance) P-C4' energy: -22.727
flat angles C4'-P-C4' energy: -27.911
flat angles P-C4'-P energy: -19.457
tors. eta vs tors. theta energy: -46.232
Dist. restrs. and SS energy: 0.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 39
Temperature: 1.300000
Total energy: -488.493972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.493972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.141014 (E_RNA)
where:
Base-Base interactions energy: -353.307
where: short stacking energy: -131.608
Base-Backbone interact. energy: -1.624
local terms energy: -134.209644
where:
bonds (distance) C4'-P energy: -27.187
bonds (distance) P-C4' energy: -20.936
flat angles C4'-P-C4' energy: -32.782
flat angles P-C4'-P energy: -21.204
tors. eta vs tors. theta energy: -32.101
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: 8
=====================================
Write number: 39
Temperature: 1.350000
Total energy: -474.407031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.407031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.766969 (E_RNA)
where:
Base-Base interactions energy: -351.168
where: short stacking energy: -127.517
Base-Backbone interact. energy: 2.088
local terms energy: -126.687518
where:
bonds (distance) C4'-P energy: -20.876
bonds (distance) P-C4' energy: -21.865
flat angles C4'-P-C4' energy: -29.275
flat angles P-C4'-P energy: -20.469
tors. eta vs tors. theta energy: -34.203
Dist. restrs. and SS energy: 1.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 40
Temperature: 0.900000
Total energy: -590.905131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.905131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.047266 (E_RNA)
where:
Base-Base interactions energy: -434.107
where: short stacking energy: -175.944
Base-Backbone interact. energy: -0.001
local terms energy: -156.939002
where:
bonds (distance) C4'-P energy: -25.368
bonds (distance) P-C4' energy: -27.748
flat angles C4'-P-C4' energy: -29.711
flat angles P-C4'-P energy: -24.344
tors. eta vs tors. theta energy: -49.767
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: 2, replica: 1
=====================================
Write number: 40
Temperature: 0.950000
Total energy: -584.931901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.931901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.238945 (E_RNA)
where:
Base-Base interactions energy: -423.251
where: short stacking energy: -171.851
Base-Backbone interact. energy: -0.855
local terms energy: -161.604752
where:
bonds (distance) C4'-P energy: -31.380
bonds (distance) P-C4' energy: -20.812
flat angles C4'-P-C4' energy: -32.576
flat angles P-C4'-P energy: -24.101
tors. eta vs tors. theta energy: -52.735
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 40
Temperature: 1.000000
Total energy: -582.347162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.347162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.003595 (E_RNA)
where:
Base-Base interactions energy: -422.012
where: short stacking energy: -172.652
Base-Backbone interact. energy: -0.157
local terms energy: -160.834739
where:
bonds (distance) C4'-P energy: -26.101
bonds (distance) P-C4' energy: -28.805
flat angles C4'-P-C4' energy: -36.264
flat angles P-C4'-P energy: -21.732
tors. eta vs tors. theta energy: -47.933
Dist. restrs. and SS energy: 0.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 40
Temperature: 1.050000
Total energy: -572.670988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.670988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.974799 (E_RNA)
where:
Base-Base interactions energy: -414.838
where: short stacking energy: -168.222
Base-Backbone interact. energy: -0.918
local terms energy: -157.889993
where:
bonds (distance) C4'-P energy: -22.163
bonds (distance) P-C4' energy: -28.985
flat angles C4'-P-C4' energy: -34.485
flat angles P-C4'-P energy: -24.248
tors. eta vs tors. theta energy: -48.008
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 40
Temperature: 1.100000
Total energy: -540.882936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.882936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.931145 (E_RNA)
where:
Base-Base interactions energy: -392.197
where: short stacking energy: -149.084
Base-Backbone interact. energy: -0.608
local terms energy: -148.126089
where:
bonds (distance) C4'-P energy: -26.689
bonds (distance) P-C4' energy: -27.068
flat angles C4'-P-C4' energy: -28.543
flat angles P-C4'-P energy: -21.704
tors. eta vs tors. theta energy: -44.121
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 40
Temperature: 1.150000
Total energy: -543.575381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.575381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.135142 (E_RNA)
where:
Base-Base interactions energy: -389.203
where: short stacking energy: -155.734
Base-Backbone interact. energy: -0.116
local terms energy: -154.816993
where:
bonds (distance) C4'-P energy: -26.988
bonds (distance) P-C4' energy: -26.830
flat angles C4'-P-C4' energy: -32.950
flat angles P-C4'-P energy: -24.075
tors. eta vs tors. theta energy: -43.974
Dist. restrs. and SS energy: 0.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 40
Temperature: 1.200000
Total energy: -538.004010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.004010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.708473 (E_RNA)
where:
Base-Base interactions energy: -396.427
where: short stacking energy: -161.772
Base-Backbone interact. energy: -0.519
local terms energy: -141.762720
where:
bonds (distance) C4'-P energy: -24.598
bonds (distance) P-C4' energy: -28.763
flat angles C4'-P-C4' energy: -24.489
flat angles P-C4'-P energy: -19.208
tors. eta vs tors. theta energy: -44.704
Dist. restrs. and SS energy: 0.704 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 40
Temperature: 1.250000
Total energy: -552.345151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.345151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.734308 (E_RNA)
where:
Base-Base interactions energy: -400.185
where: short stacking energy: -165.889
Base-Backbone interact. energy: -0.001
local terms energy: -152.548368
where:
bonds (distance) C4'-P energy: -18.488
bonds (distance) P-C4' energy: -30.389
flat angles C4'-P-C4' energy: -32.346
flat angles P-C4'-P energy: -19.261
tors. eta vs tors. theta energy: -52.064
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: 9, replica: 8
=====================================
Write number: 40
Temperature: 1.300000
Total energy: -481.423756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.423756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.135878 (E_RNA)
where:
Base-Base interactions energy: -345.779
where: short stacking energy: -131.802
Base-Backbone interact. energy: 1.371
local terms energy: -137.728245
where:
bonds (distance) C4'-P energy: -24.825
bonds (distance) P-C4' energy: -27.498
flat angles C4'-P-C4' energy: -30.917
flat angles P-C4'-P energy: -17.649
tors. eta vs tors. theta energy: -36.841
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: 10, replica: 10
=====================================
Write number: 40
Temperature: 1.350000
Total energy: -454.086037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.086037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.515840 (E_RNA)
where:
Base-Base interactions energy: -338.722
where: short stacking energy: -125.134
Base-Backbone interact. energy: 0.226
local terms energy: -117.019893
where:
bonds (distance) C4'-P energy: -20.435
bonds (distance) P-C4' energy: -26.107
flat angles C4'-P-C4' energy: -26.241
flat angles P-C4'-P energy: -8.550
tors. eta vs tors. theta energy: -35.687
Dist. restrs. and SS energy: 1.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 41
Temperature: 0.900000
Total energy: -589.159028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.159028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.286601 (E_RNA)
where:
Base-Base interactions energy: -424.436
where: short stacking energy: -168.030
Base-Backbone interact. energy: -0.083
local terms energy: -164.767134
where:
bonds (distance) C4'-P energy: -28.522
bonds (distance) P-C4' energy: -34.652
flat angles C4'-P-C4' energy: -31.240
flat angles P-C4'-P energy: -21.945
tors. eta vs tors. theta energy: -48.408
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 41
Temperature: 0.950000
Total energy: -587.116961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.116961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.220216 (E_RNA)
where:
Base-Base interactions energy: -423.189
where: short stacking energy: -168.656
Base-Backbone interact. energy: -0.003
local terms energy: -164.028312
where:
bonds (distance) C4'-P energy: -28.779
bonds (distance) P-C4' energy: -23.554
flat angles C4'-P-C4' energy: -34.758
flat angles P-C4'-P energy: -27.707
tors. eta vs tors. theta energy: -49.231
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: 41
Temperature: 1.000000
Total energy: -562.532651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.532651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.750910 (E_RNA)
where:
Base-Base interactions energy: -410.681
where: short stacking energy: -164.303
Base-Backbone interact. energy: -0.533
local terms energy: -151.536416
where:
bonds (distance) C4'-P energy: -24.802
bonds (distance) P-C4' energy: -23.833
flat angles C4'-P-C4' energy: -31.903
flat angles P-C4'-P energy: -24.417
tors. eta vs tors. theta energy: -46.583
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: 7
=====================================
Write number: 41
Temperature: 1.050000
Total energy: -573.356498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.356498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.465283 (E_RNA)
where:
Base-Base interactions energy: -418.369
where: short stacking energy: -170.276
Base-Backbone interact. energy: -0.291
local terms energy: -155.820963
where:
bonds (distance) C4'-P energy: -21.498
bonds (distance) P-C4' energy: -28.317
flat angles C4'-P-C4' energy: -34.012
flat angles P-C4'-P energy: -21.600
tors. eta vs tors. theta energy: -50.393
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.015 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 41
Temperature: 1.100000
Total energy: -533.779465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.779465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.188189 (E_RNA)
where:
Base-Base interactions energy: -392.341
where: short stacking energy: -154.132
Base-Backbone interact. energy: -0.417
local terms energy: -141.430137
where:
bonds (distance) C4'-P energy: -19.521
bonds (distance) P-C4' energy: -29.312
flat angles C4'-P-C4' energy: -29.703
flat angles P-C4'-P energy: -15.132
tors. eta vs tors. theta energy: -47.763
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 41
Temperature: 1.150000
Total energy: -545.256535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.256535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.367654 (E_RNA)
where:
Base-Base interactions energy: -393.129
where: short stacking energy: -153.733
Base-Backbone interact. energy: -0.063
local terms energy: -153.227932
where:
bonds (distance) C4'-P energy: -28.621
bonds (distance) P-C4' energy: -28.664
flat angles C4'-P-C4' energy: -31.458
flat angles P-C4'-P energy: -18.681
tors. eta vs tors. theta energy: -45.803
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.053 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 41
Temperature: 1.200000
Total energy: -548.120846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.120846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.559773 (E_RNA)
where:
Base-Base interactions energy: -391.870
where: short stacking energy: -150.621
Base-Backbone interact. energy: -0.669
local terms energy: -156.021251
where:
bonds (distance) C4'-P energy: -26.318
bonds (distance) P-C4' energy: -32.633
flat angles C4'-P-C4' energy: -29.503
flat angles P-C4'-P energy: -24.328
tors. eta vs tors. theta energy: -43.240
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: 8, replica: 2
=====================================
Write number: 41
Temperature: 1.250000
Total energy: -536.170576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.170576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.336615 (E_RNA)
where:
Base-Base interactions energy: -388.604
where: short stacking energy: -147.721
Base-Backbone interact. energy: -0.002
local terms energy: -147.730708
where:
bonds (distance) C4'-P energy: -29.878
bonds (distance) P-C4' energy: -24.811
flat angles C4'-P-C4' energy: -23.473
flat angles P-C4'-P energy: -21.321
tors. eta vs tors. theta energy: -48.248
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: 8
=====================================
Write number: 41
Temperature: 1.300000
Total energy: -487.290679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.290679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.248957 (E_RNA)
where:
Base-Base interactions energy: -359.197
where: short stacking energy: -133.803
Base-Backbone interact. energy: -1.867
local terms energy: -127.185341
where:
bonds (distance) C4'-P energy: -24.008
bonds (distance) P-C4' energy: -25.084
flat angles C4'-P-C4' energy: -27.529
flat angles P-C4'-P energy: -19.070
tors. eta vs tors. theta energy: -31.494
Dist. restrs. and SS energy: 0.958 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 41
Temperature: 1.350000
Total energy: -470.573522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.573522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.841332 (E_RNA)
where:
Base-Base interactions energy: -363.049
where: short stacking energy: -133.642
Base-Backbone interact. energy: 1.285
local terms energy: -112.076686
where:
bonds (distance) C4'-P energy: -19.465
bonds (distance) P-C4' energy: -20.559
flat angles C4'-P-C4' energy: -23.808
flat angles P-C4'-P energy: -18.016
tors. eta vs tors. theta energy: -30.229
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: 42
Temperature: 0.900000
Total energy: -585.187261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.187261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.318081 (E_RNA)
where:
Base-Base interactions energy: -420.569
where: short stacking energy: -165.620
Base-Backbone interact. energy: -0.002
local terms energy: -164.747051
where:
bonds (distance) C4'-P energy: -27.828
bonds (distance) P-C4' energy: -31.714
flat angles C4'-P-C4' energy: -32.060
flat angles P-C4'-P energy: -25.998
tors. eta vs tors. theta energy: -47.146
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 42
Temperature: 0.950000
Total energy: -586.795319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.795319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.052033 (E_RNA)
where:
Base-Base interactions energy: -422.134
where: short stacking energy: -167.159
Base-Backbone interact. energy: -0.001
local terms energy: -164.916990
where:
bonds (distance) C4'-P energy: -30.512
bonds (distance) P-C4' energy: -28.522
flat angles C4'-P-C4' energy: -34.048
flat angles P-C4'-P energy: -21.266
tors. eta vs tors. theta energy: -50.570
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 42
Temperature: 1.000000
Total energy: -576.243834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.243834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.303409 (E_RNA)
where:
Base-Base interactions energy: -422.263
where: short stacking energy: -162.777
Base-Backbone interact. energy: -0.046
local terms energy: -153.995376
where:
bonds (distance) C4'-P energy: -28.240
bonds (distance) P-C4' energy: -22.169
flat angles C4'-P-C4' energy: -34.218
flat angles P-C4'-P energy: -20.867
tors. eta vs tors. theta energy: -48.501
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: 4, replica: 7
=====================================
Write number: 42
Temperature: 1.050000
Total energy: -573.142494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.142494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.212272 (E_RNA)
where:
Base-Base interactions energy: -408.910
where: short stacking energy: -163.523
Base-Backbone interact. energy: -0.043
local terms energy: -164.259750
where:
bonds (distance) C4'-P energy: -32.071
bonds (distance) P-C4' energy: -25.982
flat angles C4'-P-C4' energy: -33.537
flat angles P-C4'-P energy: -25.330
tors. eta vs tors. theta energy: -47.340
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 42
Temperature: 1.100000
Total energy: -566.606374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.606374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.688124 (E_RNA)
where:
Base-Base interactions energy: -415.630
where: short stacking energy: -164.026
Base-Backbone interact. energy: -0.157
local terms energy: -150.901235
where:
bonds (distance) C4'-P energy: -25.916
bonds (distance) P-C4' energy: -22.387
flat angles C4'-P-C4' energy: -32.058
flat angles P-C4'-P energy: -21.577
tors. eta vs tors. theta energy: -48.964
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 42
Temperature: 1.150000
Total energy: -525.949402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.949402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.082647 (E_RNA)
where:
Base-Base interactions energy: -388.656
where: short stacking energy: -156.827
Base-Backbone interact. energy: -0.766
local terms energy: -136.660612
where:
bonds (distance) C4'-P energy: -20.046
bonds (distance) P-C4' energy: -28.726
flat angles C4'-P-C4' energy: -29.527
flat angles P-C4'-P energy: -18.719
tors. eta vs tors. theta energy: -39.643
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: 7, replica: 2
=====================================
Write number: 42
Temperature: 1.200000
Total energy: -537.218028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.218028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.272078 (E_RNA)
where:
Base-Base interactions energy: -396.390
where: short stacking energy: -146.107
Base-Backbone interact. energy: -0.124
local terms energy: -140.757489
where:
bonds (distance) C4'-P energy: -21.376
bonds (distance) P-C4' energy: -27.804
flat angles C4'-P-C4' energy: -26.149
flat angles P-C4'-P energy: -22.764
tors. eta vs tors. theta energy: -42.665
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 42
Temperature: 1.250000
Total energy: -542.536142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.536142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.212499 (E_RNA)
where:
Base-Base interactions energy: -402.989
where: short stacking energy: -160.395
Base-Backbone interact. energy: -0.001
local terms energy: -140.222442
where:
bonds (distance) C4'-P energy: -20.417
bonds (distance) P-C4' energy: -21.940
flat angles C4'-P-C4' energy: -28.344
flat angles P-C4'-P energy: -24.311
tors. eta vs tors. theta energy: -45.211
Dist. restrs. and SS energy: 0.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 42
Temperature: 1.300000
Total energy: -471.906033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.906033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.664075 (E_RNA)
where:
Base-Base interactions energy: -348.039
where: short stacking energy: -128.945
Base-Backbone interact. energy: -0.787
local terms energy: -128.837612
where:
bonds (distance) C4'-P energy: -21.073
bonds (distance) P-C4' energy: -19.215
flat angles C4'-P-C4' energy: -31.682
flat angles P-C4'-P energy: -22.605
tors. eta vs tors. theta energy: -34.263
Dist. restrs. and SS energy: 5.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 42
Temperature: 1.350000
Total energy: -449.922415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.922415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.425344 (E_RNA)
where:
Base-Base interactions energy: -330.532
where: short stacking energy: -126.169
Base-Backbone interact. energy: -0.333
local terms energy: -119.560585
where:
bonds (distance) C4'-P energy: -16.283
bonds (distance) P-C4' energy: -29.934
flat angles C4'-P-C4' energy: -26.565
flat angles P-C4'-P energy: -15.896
tors. eta vs tors. theta energy: -30.883
Dist. restrs. and SS energy: 0.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 43
Temperature: 0.900000
Total energy: -591.186789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.186789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.292482 (E_RNA)
where:
Base-Base interactions energy: -425.127
where: short stacking energy: -174.168
Base-Backbone interact. energy: -0.002
local terms energy: -166.162792
where:
bonds (distance) C4'-P energy: -27.264
bonds (distance) P-C4' energy: -30.222
flat angles C4'-P-C4' energy: -34.099
flat angles P-C4'-P energy: -22.502
tors. eta vs tors. theta energy: -52.076
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 43
Temperature: 0.950000
Total energy: -588.345695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.345695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.583777 (E_RNA)
where:
Base-Base interactions energy: -428.136
where: short stacking energy: -173.672
Base-Backbone interact. energy: -0.211
local terms energy: -160.236860
where:
bonds (distance) C4'-P energy: -25.792
bonds (distance) P-C4' energy: -30.331
flat angles C4'-P-C4' energy: -33.711
flat angles P-C4'-P energy: -22.733
tors. eta vs tors. theta energy: -47.670
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: 3, replica: 4
=====================================
Write number: 43
Temperature: 1.000000
Total energy: -576.236839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.236839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.601315 (E_RNA)
where:
Base-Base interactions energy: -415.891
where: short stacking energy: -169.048
Base-Backbone interact. energy: -0.042
local terms energy: -160.699403
where:
bonds (distance) C4'-P energy: -23.861
bonds (distance) P-C4' energy: -29.339
flat angles C4'-P-C4' energy: -34.959
flat angles P-C4'-P energy: -22.032
tors. eta vs tors. theta energy: -50.509
Dist. restrs. and SS energy: 0.364 (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: 5
=====================================
Write number: 43
Temperature: 1.050000
Total energy: -575.302808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.302808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.497253 (E_RNA)
where:
Base-Base interactions energy: -427.147
where: short stacking energy: -167.794
Base-Backbone interact. energy: -0.001
local terms energy: -148.349075
where:
bonds (distance) C4'-P energy: -23.104
bonds (distance) P-C4' energy: -22.124
flat angles C4'-P-C4' energy: -30.047
flat angles P-C4'-P energy: -23.988
tors. eta vs tors. theta energy: -49.086
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: 5, replica: 7
=====================================
Write number: 43
Temperature: 1.100000
Total energy: -560.197046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.197046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.718705 (E_RNA)
where:
Base-Base interactions energy: -410.315
where: short stacking energy: -162.074
Base-Backbone interact. energy: -0.211
local terms energy: -150.191845
where:
bonds (distance) C4'-P energy: -30.908
bonds (distance) P-C4' energy: -22.804
flat angles C4'-P-C4' energy: -31.238
flat angles P-C4'-P energy: -22.352
tors. eta vs tors. theta energy: -42.891
Dist. restrs. and SS energy: 0.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 43
Temperature: 1.150000
Total energy: -543.563267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.563267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.068817 (E_RNA)
where:
Base-Base interactions energy: -398.039
where: short stacking energy: -152.727
Base-Backbone interact. energy: -0.002
local terms energy: -146.027993
where:
bonds (distance) C4'-P energy: -21.478
bonds (distance) P-C4' energy: -29.194
flat angles C4'-P-C4' energy: -30.831
flat angles P-C4'-P energy: -22.135
tors. eta vs tors. theta energy: -42.391
Dist. restrs. and SS energy: 0.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 43
Temperature: 1.200000
Total energy: -524.040755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.040755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.532737 (E_RNA)
where:
Base-Base interactions energy: -387.943
where: short stacking energy: -153.415
Base-Backbone interact. energy: -0.598
local terms energy: -135.991254
where:
bonds (distance) C4'-P energy: -26.876
bonds (distance) P-C4' energy: -18.661
flat angles C4'-P-C4' energy: -30.688
flat angles P-C4'-P energy: -19.838
tors. eta vs tors. theta energy: -39.927
Dist. restrs. and SS energy: 0.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 43
Temperature: 1.250000
Total energy: -532.600979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.600979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.121166 (E_RNA)
where:
Base-Base interactions energy: -393.806
where: short stacking energy: -155.787
Base-Backbone interact. energy: -0.039
local terms energy: -139.276826
where:
bonds (distance) C4'-P energy: -22.571
bonds (distance) P-C4' energy: -23.275
flat angles C4'-P-C4' energy: -30.998
flat angles P-C4'-P energy: -22.279
tors. eta vs tors. theta energy: -40.154
Dist. restrs. and SS energy: 0.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 43
Temperature: 1.300000
Total energy: -461.873788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.873788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.539192 (E_RNA)
where:
Base-Base interactions energy: -335.561
where: short stacking energy: -126.379
Base-Backbone interact. energy: -0.509
local terms energy: -127.469844
where:
bonds (distance) C4'-P energy: -26.238
bonds (distance) P-C4' energy: -20.922
flat angles C4'-P-C4' energy: -26.134
flat angles P-C4'-P energy: -20.061
tors. eta vs tors. theta energy: -34.114
Dist. restrs. and SS energy: 1.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 43
Temperature: 1.350000
Total energy: -465.236922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.236922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.074797 (E_RNA)
where:
Base-Base interactions energy: -361.884
where: short stacking energy: -135.546
Base-Backbone interact. energy: 0.629
local terms energy: -105.820198
where:
bonds (distance) C4'-P energy: -15.097
bonds (distance) P-C4' energy: -10.051
flat angles C4'-P-C4' energy: -26.967
flat angles P-C4'-P energy: -20.620
tors. eta vs tors. theta energy: -33.086
Dist. restrs. and SS energy: 1.838 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 44
Temperature: 0.900000
Total energy: -586.966175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.966175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.148952 (E_RNA)
where:
Base-Base interactions energy: -420.157
where: short stacking energy: -166.786
Base-Backbone interact. energy: -0.284
local terms energy: -166.707520
where:
bonds (distance) C4'-P energy: -29.928
bonds (distance) P-C4' energy: -34.478
flat angles C4'-P-C4' energy: -32.499
flat angles P-C4'-P energy: -22.500
tors. eta vs tors. theta energy: -47.302
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: 1
=====================================
Write number: 44
Temperature: 0.950000
Total energy: -577.289215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.289215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.404943 (E_RNA)
where:
Base-Base interactions energy: -420.565
where: short stacking energy: -164.267
Base-Backbone interact. energy: -0.007
local terms energy: -156.833592
where:
bonds (distance) C4'-P energy: -25.123
bonds (distance) P-C4' energy: -25.759
flat angles C4'-P-C4' energy: -36.702
flat angles P-C4'-P energy: -22.460
tors. eta vs tors. theta energy: -46.790
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: 4
=====================================
Write number: 44
Temperature: 1.000000
Total energy: -577.263214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.263214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.521813 (E_RNA)
where:
Base-Base interactions energy: -414.613
where: short stacking energy: -158.763
Base-Backbone interact. energy: -0.880
local terms energy: -162.252878
where:
bonds (distance) C4'-P energy: -25.398
bonds (distance) P-C4' energy: -30.028
flat angles C4'-P-C4' energy: -33.117
flat angles P-C4'-P energy: -24.487
tors. eta vs tors. theta energy: -49.223
Dist. restrs. and SS energy: 0.259 (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: 5
=====================================
Write number: 44
Temperature: 1.050000
Total energy: -565.913383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.913383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.052497 (E_RNA)
where:
Base-Base interactions energy: -415.705
where: short stacking energy: -161.989
Base-Backbone interact. energy: -0.195
local terms energy: -150.152647
where:
bonds (distance) C4'-P energy: -20.565
bonds (distance) P-C4' energy: -22.603
flat angles C4'-P-C4' energy: -33.579
flat angles P-C4'-P energy: -24.776
tors. eta vs tors. theta energy: -48.630
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 44
Temperature: 1.100000
Total energy: -554.970296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.970296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.551930 (E_RNA)
where:
Base-Base interactions energy: -409.346
where: short stacking energy: -162.483
Base-Backbone interact. energy: -0.003
local terms energy: -146.202902
where:
bonds (distance) C4'-P energy: -19.224
bonds (distance) P-C4' energy: -26.852
flat angles C4'-P-C4' energy: -35.396
flat angles P-C4'-P energy: -19.429
tors. eta vs tors. theta energy: -45.302
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: 6, replica: 7
=====================================
Write number: 44
Temperature: 1.150000
Total energy: -546.960980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.960980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.131598 (E_RNA)
where:
Base-Base interactions energy: -400.422
where: short stacking energy: -157.751
Base-Backbone interact. energy: -1.049
local terms energy: -145.660597
where:
bonds (distance) C4'-P energy: -28.308
bonds (distance) P-C4' energy: -23.469
flat angles C4'-P-C4' energy: -27.240
flat angles P-C4'-P energy: -20.482
tors. eta vs tors. theta energy: -46.162
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 44
Temperature: 1.200000
Total energy: -532.534135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.534135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.070764 (E_RNA)
where:
Base-Base interactions energy: -389.310
where: short stacking energy: -152.315
Base-Backbone interact. energy: -0.103
local terms energy: -143.657539
where:
bonds (distance) C4'-P energy: -22.609
bonds (distance) P-C4' energy: -22.970
flat angles C4'-P-C4' energy: -33.357
flat angles P-C4'-P energy: -21.283
tors. eta vs tors. theta energy: -43.439
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: 8, replica: 9
=====================================
Write number: 44
Temperature: 1.250000
Total energy: -509.377630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.377630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.224748 (E_RNA)
where:
Base-Base interactions energy: -381.216
where: short stacking energy: -142.904
Base-Backbone interact. energy: -0.371
local terms energy: -128.637277
where:
bonds (distance) C4'-P energy: -30.406
bonds (distance) P-C4' energy: -14.209
flat angles C4'-P-C4' energy: -28.962
flat angles P-C4'-P energy: -15.854
tors. eta vs tors. theta energy: -39.206
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: 9, replica: 8
=====================================
Write number: 44
Temperature: 1.300000
Total energy: -481.043561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.043561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.655308 (E_RNA)
where:
Base-Base interactions energy: -360.836
where: short stacking energy: -134.409
Base-Backbone interact. energy: 1.058
local terms energy: -123.729810
where:
bonds (distance) C4'-P energy: -13.209
bonds (distance) P-C4' energy: -26.639
flat angles C4'-P-C4' energy: -25.928
flat angles P-C4'-P energy: -20.584
tors. eta vs tors. theta energy: -37.370
Dist. restrs. and SS energy: 0.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.853 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 44
Temperature: 1.350000
Total energy: -453.632265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.632265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.587583 (E_RNA)
where:
Base-Base interactions energy: -331.339
where: short stacking energy: -122.820
Base-Backbone interact. energy: -1.311
local terms energy: -126.937594
where:
bonds (distance) C4'-P energy: -24.966
bonds (distance) P-C4' energy: -28.117
flat angles C4'-P-C4' energy: -26.838
flat angles P-C4'-P energy: -16.074
tors. eta vs tors. theta energy: -30.942
Dist. restrs. and SS energy: 5.955 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 45
Temperature: 0.900000
Total energy: -589.500954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.500954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.595463 (E_RNA)
where:
Base-Base interactions energy: -423.750
where: short stacking energy: -166.367
Base-Backbone interact. energy: -0.079
local terms energy: -165.765692
where:
bonds (distance) C4'-P energy: -26.400
bonds (distance) P-C4' energy: -26.577
flat angles C4'-P-C4' energy: -36.068
flat angles P-C4'-P energy: -26.921
tors. eta vs tors. theta energy: -49.800
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: 4
=====================================
Write number: 45
Temperature: 0.950000
Total energy: -586.079946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.079946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.238098 (E_RNA)
where:
Base-Base interactions energy: -416.504
where: short stacking energy: -160.098
Base-Backbone interact. energy: -0.007
local terms energy: -169.906465
where:
bonds (distance) C4'-P energy: -29.335
bonds (distance) P-C4' energy: -31.053
flat angles C4'-P-C4' energy: -34.347
flat angles P-C4'-P energy: -25.367
tors. eta vs tors. theta energy: -49.804
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 45
Temperature: 1.000000
Total energy: -581.165557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.165557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.519253 (E_RNA)
where:
Base-Base interactions energy: -421.542
where: short stacking energy: -167.095
Base-Backbone interact. energy: -0.641
local terms energy: -159.519631
where:
bonds (distance) C4'-P energy: -24.821
bonds (distance) P-C4' energy: -27.600
flat angles C4'-P-C4' energy: -33.698
flat angles P-C4'-P energy: -24.098
tors. eta vs tors. theta energy: -49.301
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 45
Temperature: 1.050000
Total energy: -568.136977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.136977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.484104 (E_RNA)
where:
Base-Base interactions energy: -414.993
where: short stacking energy: -166.297
Base-Backbone interact. energy: -0.497
local terms energy: -152.994647
where:
bonds (distance) C4'-P energy: -25.029
bonds (distance) P-C4' energy: -25.677
flat angles C4'-P-C4' energy: -30.309
flat angles P-C4'-P energy: -24.760
tors. eta vs tors. theta energy: -47.220
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: 45
Temperature: 1.100000
Total energy: -552.306451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.306451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.412416 (E_RNA)
where:
Base-Base interactions energy: -405.503
where: short stacking energy: -154.825
Base-Backbone interact. energy: -0.042
local terms energy: -146.867853
where:
bonds (distance) C4'-P energy: -28.520
bonds (distance) P-C4' energy: -22.572
flat angles C4'-P-C4' energy: -27.384
flat angles P-C4'-P energy: -21.036
tors. eta vs tors. theta energy: -47.355
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: 6, replica: 7
=====================================
Write number: 45
Temperature: 1.150000
Total energy: -549.702479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.702479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.001768 (E_RNA)
where:
Base-Base interactions energy: -400.187
where: short stacking energy: -155.891
Base-Backbone interact. energy: -0.002
local terms energy: -149.813593
where:
bonds (distance) C4'-P energy: -28.884
bonds (distance) P-C4' energy: -25.327
flat angles C4'-P-C4' energy: -28.505
flat angles P-C4'-P energy: -22.234
tors. eta vs tors. theta energy: -44.863
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 45
Temperature: 1.200000
Total energy: -534.907629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.907629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.122584 (E_RNA)
where:
Base-Base interactions energy: -394.868
where: short stacking energy: -158.323
Base-Backbone interact. energy: -0.225
local terms energy: -140.029938
where:
bonds (distance) C4'-P energy: -24.989
bonds (distance) P-C4' energy: -27.292
flat angles C4'-P-C4' energy: -26.043
flat angles P-C4'-P energy: -22.180
tors. eta vs tors. theta energy: -39.526
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 45
Temperature: 1.250000
Total energy: -504.634688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.634688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.676711 (E_RNA)
where:
Base-Base interactions energy: -375.538
where: short stacking energy: -152.776
Base-Backbone interact. energy: -0.552
local terms energy: -130.587140
where:
bonds (distance) C4'-P energy: -24.748
bonds (distance) P-C4' energy: -21.400
flat angles C4'-P-C4' energy: -25.344
flat angles P-C4'-P energy: -20.765
tors. eta vs tors. theta energy: -38.330
Dist. restrs. and SS energy: 2.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 45
Temperature: 1.300000
Total energy: -484.077169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.077169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.968369 (E_RNA)
where:
Base-Base interactions energy: -350.605
where: short stacking energy: -132.075
Base-Backbone interact. energy: 0.513
local terms energy: -134.876415
where:
bonds (distance) C4'-P energy: -17.569
bonds (distance) P-C4' energy: -31.787
flat angles C4'-P-C4' energy: -29.515
flat angles P-C4'-P energy: -19.752
tors. eta vs tors. theta energy: -36.253
Dist. restrs. and SS energy: 0.891 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 45
Temperature: 1.350000
Total energy: -457.557993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.557993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.191044 (E_RNA)
where:
Base-Base interactions energy: -348.289
where: short stacking energy: -127.595
Base-Backbone interact. energy: 2.206
local terms energy: -118.107907
where:
bonds (distance) C4'-P energy: -17.740
bonds (distance) P-C4' energy: -21.332
flat angles C4'-P-C4' energy: -28.363
flat angles P-C4'-P energy: -17.880
tors. eta vs tors. theta energy: -32.795
Dist. restrs. and SS energy: 6.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 46
Temperature: 0.900000
Total energy: -588.393031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.393031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.575347 (E_RNA)
where:
Base-Base interactions energy: -434.005
where: short stacking energy: -175.493
Base-Backbone interact. energy: -0.001
local terms energy: -154.569467
where:
bonds (distance) C4'-P energy: -18.278
bonds (distance) P-C4' energy: -27.671
flat angles C4'-P-C4' energy: -37.314
flat angles P-C4'-P energy: -22.630
tors. eta vs tors. theta energy: -48.676
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: 4
=====================================
Write number: 46
Temperature: 0.950000
Total energy: -583.241959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.241959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.557064 (E_RNA)
where:
Base-Base interactions energy: -414.978
where: short stacking energy: -164.974
Base-Backbone interact. energy: -0.590
local terms energy: -169.059080
where:
bonds (distance) C4'-P energy: -31.420
bonds (distance) P-C4' energy: -30.308
flat angles C4'-P-C4' energy: -33.217
flat angles P-C4'-P energy: -24.184
tors. eta vs tors. theta energy: -49.930
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.070 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 46
Temperature: 1.000000
Total energy: -572.543028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.543028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.712611 (E_RNA)
where:
Base-Base interactions energy: -419.287
where: short stacking energy: -168.895
Base-Backbone interact. energy: -0.001
local terms energy: -153.424167
where:
bonds (distance) C4'-P energy: -25.407
bonds (distance) P-C4' energy: -29.492
flat angles C4'-P-C4' energy: -29.846
flat angles P-C4'-P energy: -20.177
tors. eta vs tors. theta energy: -48.504
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 46
Temperature: 1.050000
Total energy: -564.705383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.705383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.035688 (E_RNA)
where:
Base-Base interactions energy: -402.436
where: short stacking energy: -162.604
Base-Backbone interact. energy: -0.002
local terms energy: -162.597304
where:
bonds (distance) C4'-P energy: -28.609
bonds (distance) P-C4' energy: -29.084
flat angles C4'-P-C4' energy: -33.607
flat angles P-C4'-P energy: -23.801
tors. eta vs tors. theta energy: -47.495
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: 7
=====================================
Write number: 46
Temperature: 1.100000
Total energy: -564.386197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.386197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.841116 (E_RNA)
where:
Base-Base interactions energy: -407.913
where: short stacking energy: -160.860
Base-Backbone interact. energy: -0.015
local terms energy: -156.912831
where:
bonds (distance) C4'-P energy: -27.430
bonds (distance) P-C4' energy: -32.077
flat angles C4'-P-C4' energy: -29.143
flat angles P-C4'-P energy: -23.974
tors. eta vs tors. theta energy: -44.289
Dist. restrs. and SS energy: 0.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 46
Temperature: 1.150000
Total energy: -549.493815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.493815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.810440 (E_RNA)
where:
Base-Base interactions energy: -395.109
where: short stacking energy: -154.495
Base-Backbone interact. energy: -0.240
local terms energy: -154.460917
where:
bonds (distance) C4'-P energy: -27.816
bonds (distance) P-C4' energy: -23.960
flat angles C4'-P-C4' energy: -31.274
flat angles P-C4'-P energy: -22.975
tors. eta vs tors. theta energy: -48.436
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 46
Temperature: 1.200000
Total energy: -542.368280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.368280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.624012 (E_RNA)
where:
Base-Base interactions energy: -396.865
where: short stacking energy: -154.818
Base-Backbone interact. energy: -0.047
local terms energy: -145.711325
where:
bonds (distance) C4'-P energy: -26.185
bonds (distance) P-C4' energy: -24.260
flat angles C4'-P-C4' energy: -26.800
flat angles P-C4'-P energy: -23.589
tors. eta vs tors. theta energy: -44.877
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: 9
=====================================
Write number: 46
Temperature: 1.250000
Total energy: -501.272686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.272686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.678565 (E_RNA)
where:
Base-Base interactions energy: -372.537
where: short stacking energy: -139.437
Base-Backbone interact. energy: -0.594
local terms energy: -128.547278
where:
bonds (distance) C4'-P energy: -14.889
bonds (distance) P-C4' energy: -29.218
flat angles C4'-P-C4' energy: -26.111
flat angles P-C4'-P energy: -19.334
tors. eta vs tors. theta energy: -38.994
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: 9, replica: 8
=====================================
Write number: 46
Temperature: 1.300000
Total energy: -496.174958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.174958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.689136 (E_RNA)
where:
Base-Base interactions energy: -367.177
where: short stacking energy: -145.352
Base-Backbone interact. energy: 0.019
local terms energy: -129.531455
where:
bonds (distance) C4'-P energy: -20.576
bonds (distance) P-C4' energy: -25.343
flat angles C4'-P-C4' energy: -28.374
flat angles P-C4'-P energy: -20.001
tors. eta vs tors. theta energy: -35.238
Dist. restrs. and SS energy: 0.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 46
Temperature: 1.350000
Total energy: -469.189658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.189658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.772144 (E_RNA)
where:
Base-Base interactions energy: -349.261
where: short stacking energy: -122.010
Base-Backbone interact. energy: -1.411
local terms energy: -120.100391
where:
bonds (distance) C4'-P energy: -23.506
bonds (distance) P-C4' energy: -27.495
flat angles C4'-P-C4' energy: -27.157
flat angles P-C4'-P energy: -7.491
tors. eta vs tors. theta energy: -34.452
Dist. restrs. and SS energy: 1.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 47
Temperature: 0.900000
Total energy: -584.555708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.555708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.696124 (E_RNA)
where:
Base-Base interactions energy: -424.746
where: short stacking energy: -168.484
Base-Backbone interact. energy: -0.358
local terms energy: -159.591998
where:
bonds (distance) C4'-P energy: -25.639
bonds (distance) P-C4' energy: -26.564
flat angles C4'-P-C4' energy: -32.882
flat angles P-C4'-P energy: -25.105
tors. eta vs tors. theta energy: -49.402
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 47
Temperature: 0.950000
Total energy: -581.645339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.645339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.690364 (E_RNA)
where:
Base-Base interactions energy: -414.177
where: short stacking energy: -161.524
Base-Backbone interact. energy: -0.001
local terms energy: -167.512866
where:
bonds (distance) C4'-P energy: -29.461
bonds (distance) P-C4' energy: -29.554
flat angles C4'-P-C4' energy: -30.470
flat angles P-C4'-P energy: -27.208
tors. eta vs tors. theta energy: -50.821
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 47
Temperature: 1.000000
Total energy: -577.170134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.170134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.413982 (E_RNA)
where:
Base-Base interactions energy: -409.537
where: short stacking energy: -167.463
Base-Backbone interact. energy: -0.413
local terms energy: -167.463858
where:
bonds (distance) C4'-P energy: -27.156
bonds (distance) P-C4' energy: -28.967
flat angles C4'-P-C4' energy: -35.096
flat angles P-C4'-P energy: -26.435
tors. eta vs tors. theta energy: -49.810
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: 4, replica: 7
=====================================
Write number: 47
Temperature: 1.050000
Total energy: -557.871106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.871106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.028401 (E_RNA)
where:
Base-Base interactions energy: -400.485
where: short stacking energy: -154.675
Base-Backbone interact. energy: -0.005
local terms energy: -157.539106
where:
bonds (distance) C4'-P energy: -28.466
bonds (distance) P-C4' energy: -28.713
flat angles C4'-P-C4' energy: -34.597
flat angles P-C4'-P energy: -17.529
tors. eta vs tors. theta energy: -48.235
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 47
Temperature: 1.100000
Total energy: -569.259996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.259996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.309055 (E_RNA)
where:
Base-Base interactions energy: -414.673
where: short stacking energy: -168.559
Base-Backbone interact. energy: -0.329
local terms energy: -154.307287
where:
bonds (distance) C4'-P energy: -27.253
bonds (distance) P-C4' energy: -31.220
flat angles C4'-P-C4' energy: -27.418
flat angles P-C4'-P energy: -22.696
tors. eta vs tors. theta energy: -45.720
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 47
Temperature: 1.150000
Total energy: -550.093843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.093843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.238261 (E_RNA)
where:
Base-Base interactions energy: -402.719
where: short stacking energy: -160.402
Base-Backbone interact. energy: -0.002
local terms energy: -147.516617
where:
bonds (distance) C4'-P energy: -18.340
bonds (distance) P-C4' energy: -25.307
flat angles C4'-P-C4' energy: -32.486
flat angles P-C4'-P energy: -24.895
tors. eta vs tors. theta energy: -46.489
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: 7, replica: 5
=====================================
Write number: 47
Temperature: 1.200000
Total energy: -534.742422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.742422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.862666 (E_RNA)
where:
Base-Base interactions energy: -381.201
where: short stacking energy: -151.372
Base-Backbone interact. energy: -0.021
local terms energy: -153.640062
where:
bonds (distance) C4'-P energy: -21.576
bonds (distance) P-C4' energy: -31.658
flat angles C4'-P-C4' energy: -32.998
flat angles P-C4'-P energy: -22.558
tors. eta vs tors. theta energy: -44.849
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 47
Temperature: 1.250000
Total energy: -508.068240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.068240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.931218 (E_RNA)
where:
Base-Base interactions energy: -369.551
where: short stacking energy: -140.633
Base-Backbone interact. energy: 2.256
local terms energy: -141.635830
where:
bonds (distance) C4'-P energy: -19.296
bonds (distance) P-C4' energy: -31.473
flat angles C4'-P-C4' energy: -29.767
flat angles P-C4'-P energy: -21.652
tors. eta vs tors. theta energy: -39.448
Dist. restrs. and SS energy: 0.863 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 47
Temperature: 1.300000
Total energy: -487.021737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.021737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.401903 (E_RNA)
where:
Base-Base interactions energy: -367.049
where: short stacking energy: -135.570
Base-Backbone interact. energy: -0.773
local terms energy: -119.580233
where:
bonds (distance) C4'-P energy: -17.214
bonds (distance) P-C4' energy: -22.611
flat angles C4'-P-C4' energy: -26.024
flat angles P-C4'-P energy: -16.551
tors. eta vs tors. theta energy: -37.180
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: 10, replica: 10
=====================================
Write number: 47
Temperature: 1.350000
Total energy: -462.570806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.570806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.999554 (E_RNA)
where:
Base-Base interactions energy: -348.162
where: short stacking energy: -138.257
Base-Backbone interact. energy: -0.208
local terms energy: -115.629945
where:
bonds (distance) C4'-P energy: -16.961
bonds (distance) P-C4' energy: -16.037
flat angles C4'-P-C4' energy: -28.742
flat angles P-C4'-P energy: -19.083
tors. eta vs tors. theta energy: -34.807
Dist. restrs. and SS energy: 1.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 48
Temperature: 0.900000
Total energy: -592.765737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.765737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.807559 (E_RNA)
where:
Base-Base interactions energy: -426.572
where: short stacking energy: -168.564
Base-Backbone interact. energy: -0.010
local terms energy: -166.320857
where:
bonds (distance) C4'-P energy: -28.749
bonds (distance) P-C4' energy: -33.541
flat angles C4'-P-C4' energy: -32.881
flat angles P-C4'-P energy: -22.581
tors. eta vs tors. theta energy: -48.568
Dist. restrs. and SS energy: 0.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 48
Temperature: 0.950000
Total energy: -591.856425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.856425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.083511 (E_RNA)
where:
Base-Base interactions energy: -424.833
where: short stacking energy: -170.707
Base-Backbone interact. energy: -0.279
local terms energy: -166.970795
where:
bonds (distance) C4'-P energy: -26.141
bonds (distance) P-C4' energy: -28.967
flat angles C4'-P-C4' energy: -34.614
flat angles P-C4'-P energy: -24.457
tors. eta vs tors. theta energy: -52.792
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: 3, replica: 7
=====================================
Write number: 48
Temperature: 1.000000
Total energy: -582.691506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.691506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.806311 (E_RNA)
where:
Base-Base interactions energy: -419.096
where: short stacking energy: -165.871
Base-Backbone interact. energy: -0.002
local terms energy: -163.709179
where:
bonds (distance) C4'-P energy: -30.780
bonds (distance) P-C4' energy: -31.260
flat angles C4'-P-C4' energy: -30.105
flat angles P-C4'-P energy: -23.168
tors. eta vs tors. theta energy: -48.395
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 48
Temperature: 1.050000
Total energy: -579.329618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.329618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.386612 (E_RNA)
where:
Base-Base interactions energy: -419.156
where: short stacking energy: -168.351
Base-Backbone interact. energy: -0.001
local terms energy: -160.229016
where:
bonds (distance) C4'-P energy: -24.358
bonds (distance) P-C4' energy: -25.076
flat angles C4'-P-C4' energy: -33.877
flat angles P-C4'-P energy: -29.475
tors. eta vs tors. theta energy: -47.444
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: 1
=====================================
Write number: 48
Temperature: 1.100000
Total energy: -558.921287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.921287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.218853 (E_RNA)
where:
Base-Base interactions energy: -411.316
where: short stacking energy: -160.218
Base-Backbone interact. energy: -0.047
local terms energy: -148.511842
where:
bonds (distance) C4'-P energy: -23.315
bonds (distance) P-C4' energy: -23.945
flat angles C4'-P-C4' energy: -32.197
flat angles P-C4'-P energy: -21.645
tors. eta vs tors. theta energy: -47.410
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 48
Temperature: 1.150000
Total energy: -549.294701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.294701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.414554 (E_RNA)
where:
Base-Base interactions energy: -408.484
where: short stacking energy: -160.779
Base-Backbone interact. energy: -0.032
local terms energy: -140.899039
where:
bonds (distance) C4'-P energy: -17.656
bonds (distance) P-C4' energy: -25.871
flat angles C4'-P-C4' energy: -27.103
flat angles P-C4'-P energy: -23.322
tors. eta vs tors. theta energy: -46.946
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 48
Temperature: 1.200000
Total energy: -499.518516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.518516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.037868 (E_RNA)
where:
Base-Base interactions energy: -364.981
where: short stacking energy: -135.078
Base-Backbone interact. energy: 1.760
local terms energy: -136.816874
where:
bonds (distance) C4'-P energy: -22.917
bonds (distance) P-C4' energy: -22.608
flat angles C4'-P-C4' energy: -34.047
flat angles P-C4'-P energy: -18.284
tors. eta vs tors. theta energy: -38.962
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: 5
=====================================
Write number: 48
Temperature: 1.250000
Total energy: -526.666352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.666352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.015294 (E_RNA)
where:
Base-Base interactions energy: -379.616
where: short stacking energy: -143.936
Base-Backbone interact. energy: -0.050
local terms energy: -147.348829
where:
bonds (distance) C4'-P energy: -31.462
bonds (distance) P-C4' energy: -28.282
flat angles C4'-P-C4' energy: -25.633
flat angles P-C4'-P energy: -16.892
tors. eta vs tors. theta energy: -45.080
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: 9, replica: 9
=====================================
Write number: 48
Temperature: 1.300000
Total energy: -490.641531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.641531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.678893 (E_RNA)
where:
Base-Base interactions energy: -359.249
where: short stacking energy: -132.903
Base-Backbone interact. energy: -0.219
local terms energy: -132.210778
where:
bonds (distance) C4'-P energy: -27.759
bonds (distance) P-C4' energy: -29.091
flat angles C4'-P-C4' energy: -22.140
flat angles P-C4'-P energy: -15.401
tors. eta vs tors. theta energy: -37.820
Dist. restrs. and SS energy: 1.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 48
Temperature: 1.350000
Total energy: -474.135510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.135510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.066877 (E_RNA)
where:
Base-Base interactions energy: -347.088
where: short stacking energy: -133.344
Base-Backbone interact. energy: -0.845
local terms energy: -127.363276
where:
bonds (distance) C4'-P energy: -23.232
bonds (distance) P-C4' energy: -23.906
flat angles C4'-P-C4' energy: -29.043
flat angles P-C4'-P energy: -16.732
tors. eta vs tors. theta energy: -34.450
Dist. restrs. and SS energy: 0.931 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 49
Temperature: 0.900000
Total energy: -587.497432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.497432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.543443 (E_RNA)
where:
Base-Base interactions energy: -426.294
where: short stacking energy: -169.779
Base-Backbone interact. energy: -0.394
local terms energy: -160.855082
where:
bonds (distance) C4'-P energy: -26.317
bonds (distance) P-C4' energy: -29.199
flat angles C4'-P-C4' energy: -32.783
flat angles P-C4'-P energy: -21.765
tors. eta vs tors. theta energy: -50.791
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 49
Temperature: 0.950000
Total energy: -585.702005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.702005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.791178 (E_RNA)
where:
Base-Base interactions energy: -416.912
where: short stacking energy: -163.767
Base-Backbone interact. energy: -0.089
local terms energy: -168.789834
where:
bonds (distance) C4'-P energy: -33.518
bonds (distance) P-C4' energy: -34.132
flat angles C4'-P-C4' energy: -31.564
flat angles P-C4'-P energy: -21.366
tors. eta vs tors. theta energy: -48.210
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: 3, replica: 6
=====================================
Write number: 49
Temperature: 1.000000
Total energy: -575.582859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.582859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.748848 (E_RNA)
where:
Base-Base interactions energy: -424.278
where: short stacking energy: -167.039
Base-Backbone interact. energy: -0.026
local terms energy: -151.444378
where:
bonds (distance) C4'-P energy: -20.762
bonds (distance) P-C4' energy: -27.228
flat angles C4'-P-C4' energy: -32.725
flat angles P-C4'-P energy: -23.015
tors. eta vs tors. theta energy: -47.714
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 49
Temperature: 1.050000
Total energy: -562.816767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.816767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.086992 (E_RNA)
where:
Base-Base interactions energy: -399.755
where: short stacking energy: -162.357
Base-Backbone interact. energy: -0.017
local terms energy: -163.315259
where:
bonds (distance) C4'-P energy: -27.464
bonds (distance) P-C4' energy: -30.216
flat angles C4'-P-C4' energy: -31.733
flat angles P-C4'-P energy: -24.930
tors. eta vs tors. theta energy: -48.972
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: 1
=====================================
Write number: 49
Temperature: 1.100000
Total energy: -562.453554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.453554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.672663 (E_RNA)
where:
Base-Base interactions energy: -415.948
where: short stacking energy: -161.492
Base-Backbone interact. energy: -0.002
local terms energy: -146.722549
where:
bonds (distance) C4'-P energy: -19.048
bonds (distance) P-C4' energy: -28.268
flat angles C4'-P-C4' energy: -34.032
flat angles P-C4'-P energy: -17.113
tors. eta vs tors. theta energy: -48.261
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: 6, replica: 3
=====================================
Write number: 49
Temperature: 1.150000
Total energy: -549.477850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.477850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.749431 (E_RNA)
where:
Base-Base interactions energy: -388.877
where: short stacking energy: -151.098
Base-Backbone interact. energy: -0.161
local terms energy: -160.711828
where:
bonds (distance) C4'-P energy: -34.965
bonds (distance) P-C4' energy: -26.418
flat angles C4'-P-C4' energy: -29.782
flat angles P-C4'-P energy: -25.379
tors. eta vs tors. theta energy: -44.169
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: 7, replica: 8
=====================================
Write number: 49
Temperature: 1.200000
Total energy: -514.427232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.427232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.175451 (E_RNA)
where:
Base-Base interactions energy: -371.281
where: short stacking energy: -145.387
Base-Backbone interact. energy: 0.721
local terms energy: -144.615620
where:
bonds (distance) C4'-P energy: -28.377
bonds (distance) P-C4' energy: -23.261
flat angles C4'-P-C4' energy: -33.962
flat angles P-C4'-P energy: -18.919
tors. eta vs tors. theta energy: -40.096
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: 8, replica: 5
=====================================
Write number: 49
Temperature: 1.250000
Total energy: -536.622223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.622223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.089636 (E_RNA)
where:
Base-Base interactions energy: -392.459
where: short stacking energy: -152.549
Base-Backbone interact. energy: -0.001
local terms energy: -144.630185
where:
bonds (distance) C4'-P energy: -25.604
bonds (distance) P-C4' energy: -26.997
flat angles C4'-P-C4' energy: -25.459
flat angles P-C4'-P energy: -21.554
tors. eta vs tors. theta energy: -45.017
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: 9
=====================================
Write number: 49
Temperature: 1.300000
Total energy: -481.710886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.710886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.283239 (E_RNA)
where:
Base-Base interactions energy: -361.203
where: short stacking energy: -134.648
Base-Backbone interact. energy: -0.198
local terms energy: -120.881721
where:
bonds (distance) C4'-P energy: -24.015
bonds (distance) P-C4' energy: -19.852
flat angles C4'-P-C4' energy: -20.128
flat angles P-C4'-P energy: -15.842
tors. eta vs tors. theta energy: -41.045
Dist. restrs. and SS energy: 0.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 49
Temperature: 1.350000
Total energy: -453.209166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.209166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.979338 (E_RNA)
where:
Base-Base interactions energy: -326.795
where: short stacking energy: -119.919
Base-Backbone interact. energy: 0.989
local terms energy: -130.527136
where:
bonds (distance) C4'-P energy: -19.996
bonds (distance) P-C4' energy: -23.804
flat angles C4'-P-C4' energy: -27.062
flat angles P-C4'-P energy: -23.728
tors. eta vs tors. theta energy: -35.937
Dist. restrs. and SS energy: 2.770 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 50
Temperature: 0.900000
Total energy: -596.790976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.790976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.851335 (E_RNA)
where:
Base-Base interactions energy: -422.896
where: short stacking energy: -170.878
Base-Backbone interact. energy: -0.001
local terms energy: -174.581139
where:
bonds (distance) C4'-P energy: -32.021
bonds (distance) P-C4' energy: -31.125
flat angles C4'-P-C4' energy: -33.103
flat angles P-C4'-P energy: -26.276
tors. eta vs tors. theta energy: -52.056
Dist. restrs. and SS energy: 0.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.626 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 50
Temperature: 0.950000
Total energy: -577.101970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.101970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.392112 (E_RNA)
where:
Base-Base interactions energy: -422.511
where: short stacking energy: -165.925
Base-Backbone interact. energy: 1.734
local terms energy: -156.622589
where:
bonds (distance) C4'-P energy: -25.931
bonds (distance) P-C4' energy: -25.620
flat angles C4'-P-C4' energy: -31.120
flat angles P-C4'-P energy: -24.912
tors. eta vs tors. theta energy: -49.039
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 50
Temperature: 1.000000
Total energy: -567.184331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.184331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.249529 (E_RNA)
where:
Base-Base interactions energy: -408.564
where: short stacking energy: -161.735
Base-Backbone interact. energy: -0.158
local terms energy: -158.526810
where:
bonds (distance) C4'-P energy: -27.040
bonds (distance) P-C4' energy: -29.298
flat angles C4'-P-C4' energy: -31.139
flat angles P-C4'-P energy: -24.150
tors. eta vs tors. theta energy: -46.900
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: 4, replica: 2
=====================================
Write number: 50
Temperature: 1.050000
Total energy: -576.196071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.196071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.680471 (E_RNA)
where:
Base-Base interactions energy: -418.373
where: short stacking energy: -165.889
Base-Backbone interact. energy: -0.357
local terms energy: -157.950324
where:
bonds (distance) C4'-P energy: -28.081
bonds (distance) P-C4' energy: -27.458
flat angles C4'-P-C4' energy: -30.718
flat angles P-C4'-P energy: -21.920
tors. eta vs tors. theta energy: -49.773
Dist. restrs. and SS energy: 0.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 50
Temperature: 1.100000
Total energy: -564.782492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.782492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.975885 (E_RNA)
where:
Base-Base interactions energy: -419.478
where: short stacking energy: -164.905
Base-Backbone interact. energy: -1.076
local terms energy: -144.422286
where:
bonds (distance) C4'-P energy: -16.399
bonds (distance) P-C4' energy: -27.285
flat angles C4'-P-C4' energy: -30.493
flat angles P-C4'-P energy: -22.488
tors. eta vs tors. theta energy: -47.757
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: 1
=====================================
Write number: 50
Temperature: 1.150000
Total energy: -563.645072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.645072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.720854 (E_RNA)
where:
Base-Base interactions energy: -407.038
where: short stacking energy: -153.229
Base-Backbone interact. energy: 0.417
local terms energy: -157.100439
where:
bonds (distance) C4'-P energy: -26.335
bonds (distance) P-C4' energy: -28.582
flat angles C4'-P-C4' energy: -30.450
flat angles P-C4'-P energy: -23.868
tors. eta vs tors. theta energy: -47.866
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: 7, replica: 5
=====================================
Write number: 50
Temperature: 1.200000
Total energy: -529.886303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.886303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.216995 (E_RNA)
where:
Base-Base interactions energy: -387.889
where: short stacking energy: -149.848
Base-Backbone interact. energy: -0.046
local terms energy: -142.282279
where:
bonds (distance) C4'-P energy: -25.770
bonds (distance) P-C4' energy: -27.892
flat angles C4'-P-C4' energy: -23.288
flat angles P-C4'-P energy: -21.505
tors. eta vs tors. theta energy: -43.827
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: 8
=====================================
Write number: 50
Temperature: 1.250000
Total energy: -512.927042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.927042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.316813 (E_RNA)
where:
Base-Base interactions energy: -381.856
where: short stacking energy: -145.775
Base-Backbone interact. energy: 3.404
local terms energy: -134.865065
where:
bonds (distance) C4'-P energy: -26.033
bonds (distance) P-C4' energy: -27.158
flat angles C4'-P-C4' energy: -29.119
flat angles P-C4'-P energy: -16.329
tors. eta vs tors. theta energy: -36.226
Dist. restrs. and SS energy: 0.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 50
Temperature: 1.300000
Total energy: -509.030783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.030783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.447805 (E_RNA)
where:
Base-Base interactions energy: -382.109
where: short stacking energy: -147.258
Base-Backbone interact. energy: -0.008
local terms energy: -127.330560
where:
bonds (distance) C4'-P energy: -23.069
bonds (distance) P-C4' energy: -16.422
flat angles C4'-P-C4' energy: -27.106
flat angles P-C4'-P energy: -20.054
tors. eta vs tors. theta energy: -40.679
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: 10, replica: 10
=====================================
Write number: 50
Temperature: 1.350000
Total energy: -455.179689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.179689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.279895 (E_RNA)
where:
Base-Base interactions energy: -347.860
where: short stacking energy: -133.770
Base-Backbone interact. energy: -0.191
local terms energy: -108.228965
where:
bonds (distance) C4'-P energy: -16.896
bonds (distance) P-C4' energy: -13.514
flat angles C4'-P-C4' energy: -25.649
flat angles P-C4'-P energy: -14.207
tors. eta vs tors. theta energy: -37.963
Dist. restrs. and SS energy: 1.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 51
Temperature: 0.900000
Total energy: -593.542003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.542003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.644785 (E_RNA)
where:
Base-Base interactions energy: -425.210
where: short stacking energy: -169.016
Base-Backbone interact. energy: -0.000
local terms energy: -169.451744
where:
bonds (distance) C4'-P energy: -28.663
bonds (distance) P-C4' energy: -27.349
flat angles C4'-P-C4' energy: -35.205
flat angles P-C4'-P energy: -28.524
tors. eta vs tors. theta energy: -49.710
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.017 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 51
Temperature: 0.950000
Total energy: -579.980111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.980111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.290822 (E_RNA)
where:
Base-Base interactions energy: -413.126
where: short stacking energy: -164.741
Base-Backbone interact. energy: -0.041
local terms energy: -167.124101
where:
bonds (distance) C4'-P energy: -29.122
bonds (distance) P-C4' energy: -32.992
flat angles C4'-P-C4' energy: -32.474
flat angles P-C4'-P energy: -23.319
tors. eta vs tors. theta energy: -49.218
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: 3, replica: 4
=====================================
Write number: 51
Temperature: 1.000000
Total energy: -580.303499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.303499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.444817 (E_RNA)
where:
Base-Base interactions energy: -426.016
where: short stacking energy: -169.918
Base-Backbone interact. energy: -0.070
local terms energy: -154.921193
where:
bonds (distance) C4'-P energy: -26.130
bonds (distance) P-C4' energy: -30.484
flat angles C4'-P-C4' energy: -31.838
flat angles P-C4'-P energy: -18.583
tors. eta vs tors. theta energy: -47.885
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 51
Temperature: 1.050000
Total energy: -570.898828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.898828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.256549 (E_RNA)
where:
Base-Base interactions energy: -414.503
where: short stacking energy: -169.726
Base-Backbone interact. energy: -0.342
local terms energy: -156.412451
where:
bonds (distance) C4'-P energy: -24.335
bonds (distance) P-C4' energy: -27.729
flat angles C4'-P-C4' energy: -30.062
flat angles P-C4'-P energy: -26.500
tors. eta vs tors. theta energy: -47.786
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: 5, replica: 2
=====================================
Write number: 51
Temperature: 1.100000
Total energy: -569.548363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.548363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.898706 (E_RNA)
where:
Base-Base interactions energy: -412.592
where: short stacking energy: -168.159
Base-Backbone interact. energy: -0.005
local terms energy: -157.301320
where:
bonds (distance) C4'-P energy: -29.106
bonds (distance) P-C4' energy: -28.280
flat angles C4'-P-C4' energy: -27.809
flat angles P-C4'-P energy: -22.808
tors. eta vs tors. theta energy: -49.298
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 51
Temperature: 1.150000
Total energy: -560.486623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.486623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.709243 (E_RNA)
where:
Base-Base interactions energy: -416.054
where: short stacking energy: -163.683
Base-Backbone interact. energy: -0.177
local terms energy: -144.478324
where:
bonds (distance) C4'-P energy: -24.953
bonds (distance) P-C4' energy: -20.396
flat angles C4'-P-C4' energy: -27.926
flat angles P-C4'-P energy: -23.049
tors. eta vs tors. theta energy: -48.156
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 51
Temperature: 1.200000
Total energy: -542.915383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.915383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.226444 (E_RNA)
where:
Base-Base interactions energy: -390.664
where: short stacking energy: -156.176
Base-Backbone interact. energy: -0.201
local terms energy: -152.361315
where:
bonds (distance) C4'-P energy: -21.266
bonds (distance) P-C4' energy: -30.445
flat angles C4'-P-C4' energy: -31.506
flat angles P-C4'-P energy: -24.119
tors. eta vs tors. theta energy: -45.026
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: 9
=====================================
Write number: 51
Temperature: 1.250000
Total energy: -514.892905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.892905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.237056 (E_RNA)
where:
Base-Base interactions energy: -379.728
where: short stacking energy: -145.513
Base-Backbone interact. energy: -0.001
local terms energy: -135.507693
where:
bonds (distance) C4'-P energy: -16.030
bonds (distance) P-C4' energy: -25.080
flat angles C4'-P-C4' energy: -26.403
flat angles P-C4'-P energy: -21.225
tors. eta vs tors. theta energy: -46.770
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: 51
Temperature: 1.300000
Total energy: -477.846497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.846497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.670688 (E_RNA)
where:
Base-Base interactions energy: -371.120
where: short stacking energy: -140.023
Base-Backbone interact. energy: 4.590
local terms energy: -112.140633
where:
bonds (distance) C4'-P energy: -19.300
bonds (distance) P-C4' energy: -25.083
flat angles C4'-P-C4' energy: -24.942
flat angles P-C4'-P energy: -11.910
tors. eta vs tors. theta energy: -30.905
Dist. restrs. and SS energy: 0.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 51
Temperature: 1.350000
Total energy: -451.134281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.134281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.402338 (E_RNA)
where:
Base-Base interactions energy: -336.465
where: short stacking energy: -127.098
Base-Backbone interact. energy: 1.265
local terms energy: -119.411050
where:
bonds (distance) C4'-P energy: -20.421
bonds (distance) P-C4' energy: -26.123
flat angles C4'-P-C4' energy: -24.802
flat angles P-C4'-P energy: -17.530
tors. eta vs tors. theta energy: -30.534
Dist. restrs. and SS energy: 2.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.208 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 52
Temperature: 0.900000
Total energy: -599.011902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.011902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.275928 (E_RNA)
where:
Base-Base interactions energy: -428.309
where: short stacking energy: -175.784
Base-Backbone interact. energy: -0.584
local terms energy: -170.382993
where:
bonds (distance) C4'-P energy: -32.674
bonds (distance) P-C4' energy: -29.651
flat angles C4'-P-C4' energy: -31.499
flat angles P-C4'-P energy: -26.555
tors. eta vs tors. theta energy: -50.004
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: 2, replica: 7
=====================================
Write number: 52
Temperature: 0.950000
Total energy: -592.071383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.071383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.426487 (E_RNA)
where:
Base-Base interactions energy: -426.288
where: short stacking energy: -166.995
Base-Backbone interact. energy: -0.315
local terms energy: -165.823135
where:
bonds (distance) C4'-P energy: -28.760
bonds (distance) P-C4' energy: -29.024
flat angles C4'-P-C4' energy: -33.159
flat angles P-C4'-P energy: -26.469
tors. eta vs tors. theta energy: -48.411
Dist. restrs. and SS energy: 0.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 52
Temperature: 1.000000
Total energy: -572.991488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.991488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.446321 (E_RNA)
where:
Base-Base interactions energy: -408.620
where: short stacking energy: -165.593
Base-Backbone interact. energy: -0.124
local terms energy: -164.702922
where:
bonds (distance) C4'-P energy: -26.052
bonds (distance) P-C4' energy: -32.291
flat angles C4'-P-C4' energy: -32.834
flat angles P-C4'-P energy: -26.156
tors. eta vs tors. theta energy: -47.370
Dist. restrs. and SS energy: 0.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 52
Temperature: 1.050000
Total energy: -572.479798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.479798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.591347 (E_RNA)
where:
Base-Base interactions energy: -420.257
where: short stacking energy: -170.801
Base-Backbone interact. energy: -0.002
local terms energy: -152.778798
where:
bonds (distance) C4'-P energy: -21.598
bonds (distance) P-C4' energy: -28.388
flat angles C4'-P-C4' energy: -29.675
flat angles P-C4'-P energy: -24.294
tors. eta vs tors. theta energy: -48.823
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 52
Temperature: 1.100000
Total energy: -553.283197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.283197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.720177 (E_RNA)
where:
Base-Base interactions energy: -405.463
where: short stacking energy: -156.312
Base-Backbone interact. energy: -0.018
local terms energy: -148.283845
where:
bonds (distance) C4'-P energy: -25.833
bonds (distance) P-C4' energy: -25.316
flat angles C4'-P-C4' energy: -31.198
flat angles P-C4'-P energy: -21.278
tors. eta vs tors. theta energy: -44.659
Dist. restrs. and SS energy: 0.437 (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: 2
=====================================
Write number: 52
Temperature: 1.150000
Total energy: -556.805768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.805768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.057620 (E_RNA)
where:
Base-Base interactions energy: -407.098
where: short stacking energy: -157.959
Base-Backbone interact. energy: -0.741
local terms energy: -149.294801
where:
bonds (distance) C4'-P energy: -24.469
bonds (distance) P-C4' energy: -28.025
flat angles C4'-P-C4' energy: -28.896
flat angles P-C4'-P energy: -21.063
tors. eta vs tors. theta energy: -46.842
Dist. restrs. and SS energy: 0.252 (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: 9
=====================================
Write number: 52
Temperature: 1.200000
Total energy: -528.855824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.855824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.146942 (E_RNA)
where:
Base-Base interactions energy: -383.890
where: short stacking energy: -151.772
Base-Backbone interact. energy: -0.668
local terms energy: -144.588903
where:
bonds (distance) C4'-P energy: -30.068
bonds (distance) P-C4' energy: -28.372
flat angles C4'-P-C4' energy: -27.172
flat angles P-C4'-P energy: -15.922
tors. eta vs tors. theta energy: -43.055
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 52
Temperature: 1.250000
Total energy: -533.022575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.022575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.355459 (E_RNA)
where:
Base-Base interactions energy: -388.868
where: short stacking energy: -145.058
Base-Backbone interact. energy: -0.158
local terms energy: -144.329983
where:
bonds (distance) C4'-P energy: -22.392
bonds (distance) P-C4' energy: -26.430
flat angles C4'-P-C4' energy: -28.171
flat angles P-C4'-P energy: -23.080
tors. eta vs tors. theta energy: -44.256
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: 9, replica: 8
=====================================
Write number: 52
Temperature: 1.300000
Total energy: -475.812487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.812487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.201522 (E_RNA)
where:
Base-Base interactions energy: -346.203
where: short stacking energy: -129.971
Base-Backbone interact. energy: 2.561
local terms energy: -132.559239
where:
bonds (distance) C4'-P energy: -21.755
bonds (distance) P-C4' energy: -25.678
flat angles C4'-P-C4' energy: -30.933
flat angles P-C4'-P energy: -18.955
tors. eta vs tors. theta energy: -35.239
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 52
Temperature: 1.350000
Total energy: -471.486017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.486017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.067315 (E_RNA)
where:
Base-Base interactions energy: -351.557
where: short stacking energy: -129.458
Base-Backbone interact. energy: -0.654
local terms energy: -119.856120
where:
bonds (distance) C4'-P energy: -18.137
bonds (distance) P-C4' energy: -24.090
flat angles C4'-P-C4' energy: -23.821
flat angles P-C4'-P energy: -19.294
tors. eta vs tors. theta energy: -34.514
Dist. restrs. and SS energy: 0.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 53
Temperature: 0.900000
Total energy: -598.368500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.368500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.419851 (E_RNA)
where:
Base-Base interactions energy: -435.104
where: short stacking energy: -176.341
Base-Backbone interact. energy: -0.004
local terms energy: -163.311193
where:
bonds (distance) C4'-P energy: -24.595
bonds (distance) P-C4' energy: -29.211
flat angles C4'-P-C4' energy: -31.008
flat angles P-C4'-P energy: -26.384
tors. eta vs tors. theta energy: -52.114
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: 2, replica: 7
=====================================
Write number: 53
Temperature: 0.950000
Total energy: -589.388687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.388687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.609447 (E_RNA)
where:
Base-Base interactions energy: -426.513
where: short stacking energy: -169.431
Base-Backbone interact. energy: -0.067
local terms energy: -163.028607
where:
bonds (distance) C4'-P energy: -33.095
bonds (distance) P-C4' energy: -23.612
flat angles C4'-P-C4' energy: -33.129
flat angles P-C4'-P energy: -24.074
tors. eta vs tors. theta energy: -49.119
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 53
Temperature: 1.000000
Total energy: -589.696859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.696859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.909647 (E_RNA)
where:
Base-Base interactions energy: -423.567
where: short stacking energy: -167.159
Base-Backbone interact. energy: -0.002
local terms energy: -166.340857
where:
bonds (distance) C4'-P energy: -29.113
bonds (distance) P-C4' energy: -30.041
flat angles C4'-P-C4' energy: -32.707
flat angles P-C4'-P energy: -24.233
tors. eta vs tors. theta energy: -50.247
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: 4, replica: 3
=====================================
Write number: 53
Temperature: 1.050000
Total energy: -571.620223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.620223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.757898 (E_RNA)
where:
Base-Base interactions energy: -416.953
where: short stacking energy: -163.295
Base-Backbone interact. energy: -0.001
local terms energy: -154.803204
where:
bonds (distance) C4'-P energy: -24.238
bonds (distance) P-C4' energy: -28.855
flat angles C4'-P-C4' energy: -29.493
flat angles P-C4'-P energy: -26.469
tors. eta vs tors. theta energy: -45.748
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: 1
=====================================
Write number: 53
Temperature: 1.100000
Total energy: -544.898348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.898348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.171812 (E_RNA)
where:
Base-Base interactions energy: -398.713
where: short stacking energy: -156.621
Base-Backbone interact. energy: -0.451
local terms energy: -146.007750
where:
bonds (distance) C4'-P energy: -19.350
bonds (distance) P-C4' energy: -23.684
flat angles C4'-P-C4' energy: -35.269
flat angles P-C4'-P energy: -22.401
tors. eta vs tors. theta energy: -45.303
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 53
Temperature: 1.150000
Total energy: -552.551301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.551301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.679465 (E_RNA)
where:
Base-Base interactions energy: -404.994
where: short stacking energy: -157.790
Base-Backbone interact. energy: -0.007
local terms energy: -147.678524
where:
bonds (distance) C4'-P energy: -26.620
bonds (distance) P-C4' energy: -19.492
flat angles C4'-P-C4' energy: -30.023
flat angles P-C4'-P energy: -23.828
tors. eta vs tors. theta energy: -47.715
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: 9
=====================================
Write number: 53
Temperature: 1.200000
Total energy: -525.897582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.897582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.355630 (E_RNA)
where:
Base-Base interactions energy: -398.301
where: short stacking energy: -156.818
Base-Backbone interact. energy: -0.227
local terms energy: -127.828257
where:
bonds (distance) C4'-P energy: -12.390
bonds (distance) P-C4' energy: -25.269
flat angles C4'-P-C4' energy: -28.021
flat angles P-C4'-P energy: -12.295
tors. eta vs tors. theta energy: -49.853
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: 5
=====================================
Write number: 53
Temperature: 1.250000
Total energy: -535.893259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.893259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.155049 (E_RNA)
where:
Base-Base interactions energy: -390.202
where: short stacking energy: -151.436
Base-Backbone interact. energy: -0.207
local terms energy: -145.746785
where:
bonds (distance) C4'-P energy: -23.230
bonds (distance) P-C4' energy: -26.331
flat angles C4'-P-C4' energy: -31.285
flat angles P-C4'-P energy: -22.266
tors. eta vs tors. theta energy: -42.635
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 53
Temperature: 1.300000
Total energy: -475.024490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.024490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.168010 (E_RNA)
where:
Base-Base interactions energy: -349.724
where: short stacking energy: -130.858
Base-Backbone interact. energy: -0.112
local terms energy: -130.331879
where:
bonds (distance) C4'-P energy: -21.679
bonds (distance) P-C4' energy: -28.169
flat angles C4'-P-C4' energy: -24.893
flat angles P-C4'-P energy: -19.063
tors. eta vs tors. theta energy: -36.528
Dist. restrs. and SS energy: 5.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 53
Temperature: 1.350000
Total energy: -468.611316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.611316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.914875 (E_RNA)
where:
Base-Base interactions energy: -345.225
where: short stacking energy: -135.373
Base-Backbone interact. energy: 0.833
local terms energy: -125.522759
where:
bonds (distance) C4'-P energy: -19.728
bonds (distance) P-C4' energy: -24.691
flat angles C4'-P-C4' energy: -23.257
flat angles P-C4'-P energy: -21.912
tors. eta vs tors. theta energy: -35.936
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: 1, replica: 6
=====================================
Write number: 54
Temperature: 0.900000
Total energy: -586.645071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.645071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.822625 (E_RNA)
where:
Base-Base interactions energy: -425.969
where: short stacking energy: -173.267
Base-Backbone interact. energy: -0.001
local terms energy: -160.852345
where:
bonds (distance) C4'-P energy: -29.844
bonds (distance) P-C4' energy: -32.170
flat angles C4'-P-C4' energy: -25.642
flat angles P-C4'-P energy: -21.384
tors. eta vs tors. theta energy: -51.812
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 54
Temperature: 0.950000
Total energy: -587.250642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.250642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.321386 (E_RNA)
where:
Base-Base interactions energy: -427.270
where: short stacking energy: -169.413
Base-Backbone interact. energy: -0.156
local terms energy: -160.643497
where:
bonds (distance) C4'-P energy: -26.401
bonds (distance) P-C4' energy: -25.233
flat angles C4'-P-C4' energy: -33.409
flat angles P-C4'-P energy: -27.395
tors. eta vs tors. theta energy: -48.206
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.748 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 54
Temperature: 1.000000
Total energy: -581.255603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.255603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.623038 (E_RNA)
where:
Base-Base interactions energy: -419.851
where: short stacking energy: -168.774
Base-Backbone interact. energy: -0.001
local terms energy: -161.770828
where:
bonds (distance) C4'-P energy: -29.685
bonds (distance) P-C4' energy: -30.694
flat angles C4'-P-C4' energy: -30.491
flat angles P-C4'-P energy: -23.020
tors. eta vs tors. theta energy: -47.882
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: 3
=====================================
Write number: 54
Temperature: 1.050000
Total energy: -568.704399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.704399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.888545 (E_RNA)
where:
Base-Base interactions energy: -415.458
where: short stacking energy: -162.526
Base-Backbone interact. energy: -0.901
local terms energy: -152.529948
where:
bonds (distance) C4'-P energy: -19.160
bonds (distance) P-C4' energy: -30.095
flat angles C4'-P-C4' energy: -34.488
flat angles P-C4'-P energy: -21.570
tors. eta vs tors. theta energy: -47.217
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: 54
Temperature: 1.100000
Total energy: -547.052083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.052083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.132757 (E_RNA)
where:
Base-Base interactions energy: -409.891
where: short stacking energy: -158.550
Base-Backbone interact. energy: -0.610
local terms energy: -136.632224
where:
bonds (distance) C4'-P energy: -22.639
bonds (distance) P-C4' energy: -22.847
flat angles C4'-P-C4' energy: -26.749
flat angles P-C4'-P energy: -15.324
tors. eta vs tors. theta energy: -49.072
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 54
Temperature: 1.150000
Total energy: -541.843690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.843690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.040199 (E_RNA)
where:
Base-Base interactions energy: -397.776
where: short stacking energy: -156.656
Base-Backbone interact. energy: 0.774
local terms energy: -146.015803
where:
bonds (distance) C4'-P energy: -24.824
bonds (distance) P-C4' energy: -27.679
flat angles C4'-P-C4' energy: -28.397
flat angles P-C4'-P energy: -19.967
tors. eta vs tors. theta energy: -45.149
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.977 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 54
Temperature: 1.200000
Total energy: -554.038247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.038247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.559799 (E_RNA)
where:
Base-Base interactions energy: -404.872
where: short stacking energy: -162.643
Base-Backbone interact. energy: -0.008
local terms energy: -150.722199
where:
bonds (distance) C4'-P energy: -23.566
bonds (distance) P-C4' energy: -29.915
flat angles C4'-P-C4' energy: -28.412
flat angles P-C4'-P energy: -20.311
tors. eta vs tors. theta energy: -48.518
Dist. restrs. and SS energy: 0.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.043 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 54
Temperature: 1.250000
Total energy: -526.286116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.286116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.935331 (E_RNA)
where:
Base-Base interactions energy: -392.458
where: short stacking energy: -154.260
Base-Backbone interact. energy: -0.170
local terms energy: -135.234202
where:
bonds (distance) C4'-P energy: -26.288
bonds (distance) P-C4' energy: -19.498
flat angles C4'-P-C4' energy: -24.157
flat angles P-C4'-P energy: -18.941
tors. eta vs tors. theta energy: -46.351
Dist. restrs. and SS energy: 0.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.927 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 54
Temperature: 1.300000
Total energy: -467.693844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.693844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.157913 (E_RNA)
where:
Base-Base interactions energy: -346.137
where: short stacking energy: -122.471
Base-Backbone interact. energy: -1.326
local terms energy: -120.695268
where:
bonds (distance) C4'-P energy: -21.171
bonds (distance) P-C4' energy: -21.885
flat angles C4'-P-C4' energy: -31.048
flat angles P-C4'-P energy: -14.031
tors. eta vs tors. theta energy: -32.559
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: 10
=====================================
Write number: 54
Temperature: 1.350000
Total energy: -476.908158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.908158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.738607 (E_RNA)
where:
Base-Base interactions energy: -353.741
where: short stacking energy: -132.831
Base-Backbone interact. energy: -1.229
local terms energy: -122.769358
where:
bonds (distance) C4'-P energy: -24.236
bonds (distance) P-C4' energy: -14.794
flat angles C4'-P-C4' energy: -27.426
flat angles P-C4'-P energy: -24.548
tors. eta vs tors. theta energy: -31.766
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: 6
=====================================
Write number: 55
Temperature: 0.900000
Total energy: -589.044166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.044166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.201266 (E_RNA)
where:
Base-Base interactions energy: -426.843
where: short stacking energy: -169.316
Base-Backbone interact. energy: -0.001
local terms energy: -162.357957
where:
bonds (distance) C4'-P energy: -32.212
bonds (distance) P-C4' energy: -30.816
flat angles C4'-P-C4' energy: -29.236
flat angles P-C4'-P energy: -23.509
tors. eta vs tors. theta energy: -46.586
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: 55
Temperature: 0.950000
Total energy: -588.028914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.028914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.203691 (E_RNA)
where:
Base-Base interactions energy: -430.396
where: short stacking energy: -171.030
Base-Backbone interact. energy: -0.003
local terms energy: -157.804100
where:
bonds (distance) C4'-P energy: -25.661
bonds (distance) P-C4' energy: -29.142
flat angles C4'-P-C4' energy: -33.438
flat angles P-C4'-P energy: -21.301
tors. eta vs tors. theta energy: -48.261
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: 3, replica: 7
=====================================
Write number: 55
Temperature: 1.000000
Total energy: -585.912724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.912724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.145323 (E_RNA)
where:
Base-Base interactions energy: -423.475
where: short stacking energy: -169.586
Base-Backbone interact. energy: -0.509
local terms energy: -164.386968
where:
bonds (distance) C4'-P energy: -29.270
bonds (distance) P-C4' energy: -29.802
flat angles C4'-P-C4' energy: -30.615
flat angles P-C4'-P energy: -24.595
tors. eta vs tors. theta energy: -50.105
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.226 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 55
Temperature: 1.050000
Total energy: -575.471543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.471543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.695365 (E_RNA)
where:
Base-Base interactions energy: -427.258
where: short stacking energy: -169.272
Base-Backbone interact. energy: -0.164
local terms energy: -148.273810
where:
bonds (distance) C4'-P energy: -19.513
bonds (distance) P-C4' energy: -27.246
flat angles C4'-P-C4' energy: -30.950
flat angles P-C4'-P energy: -21.811
tors. eta vs tors. theta energy: -48.754
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 55
Temperature: 1.100000
Total energy: -567.714554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.714554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.973660 (E_RNA)
where:
Base-Base interactions energy: -416.050
where: short stacking energy: -165.521
Base-Backbone interact. energy: -0.421
local terms energy: -151.502080
where:
bonds (distance) C4'-P energy: -28.998
bonds (distance) P-C4' energy: -23.026
flat angles C4'-P-C4' energy: -30.532
flat angles P-C4'-P energy: -21.653
tors. eta vs tors. theta energy: -47.293
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: 1
=====================================
Write number: 55
Temperature: 1.150000
Total energy: -555.798213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.798213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.200410 (E_RNA)
where:
Base-Base interactions energy: -400.589
where: short stacking energy: -163.620
Base-Backbone interact. energy: 0.074
local terms energy: -155.685490
where:
bonds (distance) C4'-P energy: -26.659
bonds (distance) P-C4' energy: -32.345
flat angles C4'-P-C4' energy: -30.038
flat angles P-C4'-P energy: -16.955
tors. eta vs tors. theta energy: -49.688
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: 5
=====================================
Write number: 55
Temperature: 1.200000
Total energy: -550.628600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.628600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.871531 (E_RNA)
where:
Base-Base interactions energy: -408.470
where: short stacking energy: -164.423
Base-Backbone interact. energy: -0.001
local terms energy: -142.401232
where:
bonds (distance) C4'-P energy: -18.380
bonds (distance) P-C4' energy: -21.198
flat angles C4'-P-C4' energy: -32.027
flat angles P-C4'-P energy: -22.538
tors. eta vs tors. theta energy: -48.258
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 55
Temperature: 1.250000
Total energy: -535.513377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.513377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.057768 (E_RNA)
where:
Base-Base interactions energy: -390.651
where: short stacking energy: -151.957
Base-Backbone interact. energy: -0.074
local terms energy: -145.333307
where:
bonds (distance) C4'-P energy: -21.187
bonds (distance) P-C4' energy: -23.062
flat angles C4'-P-C4' energy: -30.826
flat angles P-C4'-P energy: -23.704
tors. eta vs tors. theta energy: -46.555
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: 9, replica: 8
=====================================
Write number: 55
Temperature: 1.300000
Total energy: -476.600487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.600487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.437923 (E_RNA)
where:
Base-Base interactions energy: -356.326
where: short stacking energy: -135.402
Base-Backbone interact. energy: -0.072
local terms energy: -121.040668
where:
bonds (distance) C4'-P energy: -21.319
bonds (distance) P-C4' energy: -21.589
flat angles C4'-P-C4' energy: -25.244
flat angles P-C4'-P energy: -17.751
tors. eta vs tors. theta energy: -35.138
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: 10, replica: 10
=====================================
Write number: 55
Temperature: 1.350000
Total energy: -466.906651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.906651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.835565 (E_RNA)
where:
Base-Base interactions energy: -348.581
where: short stacking energy: -124.565
Base-Backbone interact. energy: -0.664
local terms energy: -118.589906
where:
bonds (distance) C4'-P energy: -18.587
bonds (distance) P-C4' energy: -28.618
flat angles C4'-P-C4' energy: -23.059
flat angles P-C4'-P energy: -13.604
tors. eta vs tors. theta energy: -34.722
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: 4
=====================================
Write number: 56
Temperature: 0.900000
Total energy: -592.522696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.522696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.029631 (E_RNA)
where:
Base-Base interactions energy: -427.563
where: short stacking energy: -171.557
Base-Backbone interact. energy: -0.849
local terms energy: -164.617414
where:
bonds (distance) C4'-P energy: -28.122
bonds (distance) P-C4' energy: -33.429
flat angles C4'-P-C4' energy: -31.657
flat angles P-C4'-P energy: -25.202
tors. eta vs tors. theta energy: -46.207
Dist. restrs. and SS energy: 0.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 56
Temperature: 0.950000
Total energy: -585.974098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.974098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.313465 (E_RNA)
where:
Base-Base interactions energy: -422.123
where: short stacking energy: -170.983
Base-Backbone interact. energy: -0.125
local terms energy: -164.064920
where:
bonds (distance) C4'-P energy: -28.164
bonds (distance) P-C4' energy: -31.743
flat angles C4'-P-C4' energy: -30.507
flat angles P-C4'-P energy: -24.474
tors. eta vs tors. theta energy: -49.177
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: 3, replica: 3
=====================================
Write number: 56
Temperature: 1.000000
Total energy: -583.201845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.201845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.810801 (E_RNA)
where:
Base-Base interactions energy: -425.568
where: short stacking energy: -170.715
Base-Backbone interact. energy: -0.006
local terms energy: -158.236128
where:
bonds (distance) C4'-P energy: -28.850
bonds (distance) P-C4' energy: -25.985
flat angles C4'-P-C4' energy: -31.697
flat angles P-C4'-P energy: -24.459
tors. eta vs tors. theta energy: -47.246
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: 7
=====================================
Write number: 56
Temperature: 1.050000
Total energy: -570.866094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.866094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.400158 (E_RNA)
where:
Base-Base interactions energy: -414.376
where: short stacking energy: -167.859
Base-Backbone interact. energy: -0.006
local terms energy: -160.156453
where:
bonds (distance) C4'-P energy: -24.144
bonds (distance) P-C4' energy: -29.751
flat angles C4'-P-C4' energy: -31.843
flat angles P-C4'-P energy: -24.843
tors. eta vs tors. theta energy: -49.576
Dist. restrs. and SS energy: 0.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.138 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 56
Temperature: 1.100000
Total energy: -565.419187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.419187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.541619 (E_RNA)
where:
Base-Base interactions energy: -413.982
where: short stacking energy: -163.755
Base-Backbone interact. energy: -0.126
local terms energy: -151.432728
where:
bonds (distance) C4'-P energy: -21.602
bonds (distance) P-C4' energy: -29.688
flat angles C4'-P-C4' energy: -29.928
flat angles P-C4'-P energy: -21.797
tors. eta vs tors. theta energy: -48.417
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: 2
=====================================
Write number: 56
Temperature: 1.150000
Total energy: -547.810952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.810952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.389481 (E_RNA)
where:
Base-Base interactions energy: -404.932
where: short stacking energy: -157.348
Base-Backbone interact. energy: -0.212
local terms energy: -143.245457
where:
bonds (distance) C4'-P energy: -17.453
bonds (distance) P-C4' energy: -26.694
flat angles C4'-P-C4' energy: -30.549
flat angles P-C4'-P energy: -21.331
tors. eta vs tors. theta energy: -47.220
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: 9
=====================================
Write number: 56
Temperature: 1.200000
Total energy: -536.350635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.350635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.995219 (E_RNA)
where:
Base-Base interactions energy: -395.453
where: short stacking energy: -157.636
Base-Backbone interact. energy: 1.364
local terms energy: -142.906125
where:
bonds (distance) C4'-P energy: -21.994
bonds (distance) P-C4' energy: -20.918
flat angles C4'-P-C4' energy: -32.954
flat angles P-C4'-P energy: -18.939
tors. eta vs tors. theta energy: -48.101
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: 5
=====================================
Write number: 56
Temperature: 1.250000
Total energy: -538.440658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.440658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.701559 (E_RNA)
where:
Base-Base interactions energy: -402.635
where: short stacking energy: -162.837
Base-Backbone interact. energy: -0.241
local terms energy: -135.907905
where:
bonds (distance) C4'-P energy: -21.017
bonds (distance) P-C4' energy: -21.979
flat angles C4'-P-C4' energy: -31.906
flat angles P-C4'-P energy: -14.205
tors. eta vs tors. theta energy: -46.800
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 56
Temperature: 1.300000
Total energy: -465.482371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.482371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.574619 (E_RNA)
where:
Base-Base interactions energy: -342.557
where: short stacking energy: -133.754
Base-Backbone interact. energy: -0.662
local terms energy: -124.354946
where:
bonds (distance) C4'-P energy: -28.291
bonds (distance) P-C4' energy: -16.103
flat angles C4'-P-C4' energy: -24.685
flat angles P-C4'-P energy: -18.449
tors. eta vs tors. theta energy: -36.826
Dist. restrs. and SS energy: 2.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 56
Temperature: 1.350000
Total energy: -456.368380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.368380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.353693 (E_RNA)
where:
Base-Base interactions energy: -338.291
where: short stacking energy: -122.784
Base-Backbone interact. energy: -0.063
local terms energy: -118.999788
where:
bonds (distance) C4'-P energy: -24.417
bonds (distance) P-C4' energy: -18.711
flat angles C4'-P-C4' energy: -25.339
flat angles P-C4'-P energy: -16.874
tors. eta vs tors. theta energy: -33.660
Dist. restrs. and SS energy: 0.985 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 57
Temperature: 0.900000
Total energy: -598.445048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.445048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.541646 (E_RNA)
where:
Base-Base interactions energy: -430.161
where: short stacking energy: -174.516
Base-Backbone interact. energy: -0.005
local terms energy: -168.773206
where:
bonds (distance) C4'-P energy: -29.589
bonds (distance) P-C4' energy: -30.680
flat angles C4'-P-C4' energy: -32.948
flat angles P-C4'-P energy: -23.118
tors. eta vs tors. theta energy: -52.439
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 57
Temperature: 0.950000
Total energy: -584.725491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.725491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.031643 (E_RNA)
where:
Base-Base interactions energy: -424.847
where: short stacking energy: -172.227
Base-Backbone interact. energy: -0.008
local terms energy: -160.176440
where:
bonds (distance) C4'-P energy: -26.321
bonds (distance) P-C4' energy: -26.052
flat angles C4'-P-C4' energy: -33.706
flat angles P-C4'-P energy: -24.212
tors. eta vs tors. theta energy: -49.886
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 57
Temperature: 1.000000
Total energy: -585.705196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.705196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.029941 (E_RNA)
where:
Base-Base interactions energy: -426.705
where: short stacking energy: -172.614
Base-Backbone interact. energy: -0.592
local terms energy: -158.733553
where:
bonds (distance) C4'-P energy: -26.495
bonds (distance) P-C4' energy: -29.677
flat angles C4'-P-C4' energy: -30.305
flat angles P-C4'-P energy: -22.233
tors. eta vs tors. theta energy: -50.024
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 57
Temperature: 1.050000
Total energy: -575.852271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.852271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.145666 (E_RNA)
where:
Base-Base interactions energy: -424.553
where: short stacking energy: -176.106
Base-Backbone interact. energy: -0.008
local terms energy: -151.584733
where:
bonds (distance) C4'-P energy: -23.010
bonds (distance) P-C4' energy: -25.079
flat angles C4'-P-C4' energy: -32.241
flat angles P-C4'-P energy: -24.591
tors. eta vs tors. theta energy: -46.664
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 57
Temperature: 1.100000
Total energy: -557.003530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.003530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.143195 (E_RNA)
where:
Base-Base interactions energy: -406.031
where: short stacking energy: -157.478
Base-Backbone interact. energy: -0.047
local terms energy: -151.065450
where:
bonds (distance) C4'-P energy: -32.023
bonds (distance) P-C4' energy: -21.453
flat angles C4'-P-C4' energy: -28.915
flat angles P-C4'-P energy: -24.286
tors. eta vs tors. theta energy: -44.388
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: 2
=====================================
Write number: 57
Temperature: 1.150000
Total energy: -546.676344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.676344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.841454 (E_RNA)
where:
Base-Base interactions energy: -405.055
where: short stacking energy: -159.170
Base-Backbone interact. energy: -0.280
local terms energy: -141.506277
where:
bonds (distance) C4'-P energy: -21.810
bonds (distance) P-C4' energy: -23.678
flat angles C4'-P-C4' energy: -28.783
flat angles P-C4'-P energy: -21.654
tors. eta vs tors. theta energy: -45.581
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: 7, replica: 9
=====================================
Write number: 57
Temperature: 1.200000
Total energy: -554.678977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.678977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.072093 (E_RNA)
where:
Base-Base interactions energy: -412.219
where: short stacking energy: -162.860
Base-Backbone interact. energy: -0.002
local terms energy: -142.851231
where:
bonds (distance) C4'-P energy: -17.400
bonds (distance) P-C4' energy: -30.658
flat angles C4'-P-C4' energy: -27.319
flat angles P-C4'-P energy: -22.153
tors. eta vs tors. theta energy: -45.321
Dist. restrs. and SS energy: 0.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 57
Temperature: 1.250000
Total energy: -525.657927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.657927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.373704 (E_RNA)
where:
Base-Base interactions energy: -392.137
where: short stacking energy: -154.611
Base-Backbone interact. energy: -0.120
local terms energy: -135.622378
where:
bonds (distance) C4'-P energy: -15.506
bonds (distance) P-C4' energy: -29.244
flat angles C4'-P-C4' energy: -26.492
flat angles P-C4'-P energy: -21.419
tors. eta vs tors. theta energy: -42.961
Dist. restrs. and SS energy: 0.716 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.505 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 57
Temperature: 1.300000
Total energy: -497.433815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.433815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.942910 (E_RNA)
where:
Base-Base interactions energy: -364.972
where: short stacking energy: -139.006
Base-Backbone interact. energy: -0.715
local terms energy: -134.255829
where:
bonds (distance) C4'-P energy: -23.789
bonds (distance) P-C4' energy: -28.175
flat angles C4'-P-C4' energy: -26.261
flat angles P-C4'-P energy: -18.794
tors. eta vs tors. theta energy: -37.237
Dist. restrs. and SS energy: 2.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 57
Temperature: 1.350000
Total energy: -461.125287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.125287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.193670 (E_RNA)
where:
Base-Base interactions energy: -353.571
where: short stacking energy: -130.901
Base-Backbone interact. energy: 0.922
local terms energy: -109.544354
where:
bonds (distance) C4'-P energy: -13.959
bonds (distance) P-C4' energy: -22.778
flat angles C4'-P-C4' energy: -22.119
flat angles P-C4'-P energy: -16.452
tors. eta vs tors. theta energy: -34.237
Dist. restrs. and SS energy: 1.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 58
Temperature: 0.900000
Total energy: -586.174461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.174461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.284404 (E_RNA)
where:
Base-Base interactions energy: -420.428
where: short stacking energy: -169.879
Base-Backbone interact. energy: -0.239
local terms energy: -165.617559
where:
bonds (distance) C4'-P energy: -28.340
bonds (distance) P-C4' energy: -27.460
flat angles C4'-P-C4' energy: -34.798
flat angles P-C4'-P energy: -23.230
tors. eta vs tors. theta energy: -51.789
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: 2, replica: 4
=====================================
Write number: 58
Temperature: 0.950000
Total energy: -587.886340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.886340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.481250 (E_RNA)
where:
Base-Base interactions energy: -419.170
where: short stacking energy: -170.903
Base-Backbone interact. energy: -0.001
local terms energy: -169.309966
where:
bonds (distance) C4'-P energy: -30.829
bonds (distance) P-C4' energy: -28.598
flat angles C4'-P-C4' energy: -31.800
flat angles P-C4'-P energy: -26.499
tors. eta vs tors. theta energy: -51.584
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: 3, replica: 7
=====================================
Write number: 58
Temperature: 1.000000
Total energy: -575.703735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.703735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.794436 (E_RNA)
where:
Base-Base interactions energy: -414.540
where: short stacking energy: -163.095
Base-Backbone interact. energy: -0.000
local terms energy: -161.254376
where:
bonds (distance) C4'-P energy: -29.748
bonds (distance) P-C4' energy: -28.731
flat angles C4'-P-C4' energy: -30.718
flat angles P-C4'-P energy: -24.340
tors. eta vs tors. theta energy: -47.718
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: 4, replica: 6
=====================================
Write number: 58
Temperature: 1.050000
Total energy: -562.353962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.353962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.560478 (E_RNA)
where:
Base-Base interactions energy: -415.801
where: short stacking energy: -163.843
Base-Backbone interact. energy: -0.038
local terms energy: -146.720638
where:
bonds (distance) C4'-P energy: -23.255
bonds (distance) P-C4' energy: -28.107
flat angles C4'-P-C4' energy: -29.824
flat angles P-C4'-P energy: -21.581
tors. eta vs tors. theta energy: -43.953
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: 1
=====================================
Write number: 58
Temperature: 1.100000
Total energy: -556.864694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.864694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.331830 (E_RNA)
where:
Base-Base interactions energy: -402.643
where: short stacking energy: -162.243
Base-Backbone interact. energy: 0.436
local terms energy: -155.125709
where:
bonds (distance) C4'-P energy: -29.435
bonds (distance) P-C4' energy: -25.091
flat angles C4'-P-C4' energy: -32.337
flat angles P-C4'-P energy: -17.312
tors. eta vs tors. theta energy: -50.951
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: 58
Temperature: 1.150000
Total energy: -552.997535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.997535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.538137 (E_RNA)
where:
Base-Base interactions energy: -403.601
where: short stacking energy: -160.769
Base-Backbone interact. energy: -0.006
local terms energy: -149.930714
where:
bonds (distance) C4'-P energy: -25.501
bonds (distance) P-C4' energy: -29.884
flat angles C4'-P-C4' energy: -29.899
flat angles P-C4'-P energy: -20.035
tors. eta vs tors. theta energy: -44.612
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: 9
=====================================
Write number: 58
Temperature: 1.200000
Total energy: -551.452360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.452360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.810066 (E_RNA)
where:
Base-Base interactions energy: -399.431
where: short stacking energy: -159.200
Base-Backbone interact. energy: -0.438
local terms energy: -151.940876
where:
bonds (distance) C4'-P energy: -24.146
bonds (distance) P-C4' energy: -27.762
flat angles C4'-P-C4' energy: -29.635
flat angles P-C4'-P energy: -22.046
tors. eta vs tors. theta energy: -48.353
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: 8, replica: 5
=====================================
Write number: 58
Temperature: 1.250000
Total energy: -529.200209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.200209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.401707 (E_RNA)
where:
Base-Base interactions energy: -379.389
where: short stacking energy: -147.779
Base-Backbone interact. energy: -0.029
local terms energy: -150.477624
where:
bonds (distance) C4'-P energy: -25.515
bonds (distance) P-C4' energy: -24.551
flat angles C4'-P-C4' energy: -33.465
flat angles P-C4'-P energy: -22.191
tors. eta vs tors. theta energy: -44.755
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 58
Temperature: 1.300000
Total energy: -449.547443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.547443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.438551 (E_RNA)
where:
Base-Base interactions energy: -332.470
where: short stacking energy: -125.184
Base-Backbone interact. energy: -1.803
local terms energy: -116.166022
where:
bonds (distance) C4'-P energy: -19.399
bonds (distance) P-C4' energy: -19.696
flat angles C4'-P-C4' energy: -26.799
flat angles P-C4'-P energy: -16.941
tors. eta vs tors. theta energy: -33.331
Dist. restrs. and SS energy: 0.891 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 58
Temperature: 1.350000
Total energy: -474.592486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.592486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.248684 (E_RNA)
where:
Base-Base interactions energy: -353.857
where: short stacking energy: -125.989
Base-Backbone interact. energy: -0.048
local terms energy: -121.342884
where:
bonds (distance) C4'-P energy: -21.410
bonds (distance) P-C4' energy: -29.304
flat angles C4'-P-C4' energy: -24.503
flat angles P-C4'-P energy: -12.783
tors. eta vs tors. theta energy: -33.343
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: 1, replica: 3
=====================================
Write number: 59
Temperature: 0.900000
Total energy: -592.341982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.341982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.512400 (E_RNA)
where:
Base-Base interactions energy: -424.230
where: short stacking energy: -167.303
Base-Backbone interact. energy: -0.001
local terms energy: -168.281777
where:
bonds (distance) C4'-P energy: -29.621
bonds (distance) P-C4' energy: -31.375
flat angles C4'-P-C4' energy: -31.508
flat angles P-C4'-P energy: -27.312
tors. eta vs tors. theta energy: -48.466
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 59
Temperature: 0.950000
Total energy: -587.444142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.444142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.572440 (E_RNA)
where:
Base-Base interactions energy: -418.658
where: short stacking energy: -167.550
Base-Backbone interact. energy: -0.115
local terms energy: -170.593061
where:
bonds (distance) C4'-P energy: -25.992
bonds (distance) P-C4' energy: -32.786
flat angles C4'-P-C4' energy: -33.706
flat angles P-C4'-P energy: -27.600
tors. eta vs tors. theta energy: -50.509
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.793 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 59
Temperature: 1.000000
Total energy: -585.946990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.946990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.248270 (E_RNA)
where:
Base-Base interactions energy: -428.767
where: short stacking energy: -173.448
Base-Backbone interact. energy: -0.527
local terms energy: -157.791061
where:
bonds (distance) C4'-P energy: -18.577
bonds (distance) P-C4' energy: -30.331
flat angles C4'-P-C4' energy: -33.364
flat angles P-C4'-P energy: -24.232
tors. eta vs tors. theta energy: -51.287
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.837 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 59
Temperature: 1.050000
Total energy: -576.252421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.252421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.451649 (E_RNA)
where:
Base-Base interactions energy: -415.570
where: short stacking energy: -165.679
Base-Backbone interact. energy: -0.240
local terms energy: -160.641905
where:
bonds (distance) C4'-P energy: -23.786
bonds (distance) P-C4' energy: -25.437
flat angles C4'-P-C4' energy: -33.645
flat angles P-C4'-P energy: -26.952
tors. eta vs tors. theta energy: -50.821
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 59
Temperature: 1.100000
Total energy: -556.066729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.066729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.441530 (E_RNA)
where:
Base-Base interactions energy: -403.272
where: short stacking energy: -156.394
Base-Backbone interact. energy: -0.210
local terms energy: -152.959939
where:
bonds (distance) C4'-P energy: -29.630
bonds (distance) P-C4' energy: -31.239
flat angles C4'-P-C4' energy: -26.937
flat angles P-C4'-P energy: -20.667
tors. eta vs tors. theta energy: -44.487
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 59
Temperature: 1.150000
Total energy: -541.121881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.121881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.669846 (E_RNA)
where:
Base-Base interactions energy: -394.015
where: short stacking energy: -153.792
Base-Backbone interact. energy: -0.000
local terms energy: -147.654727
where:
bonds (distance) C4'-P energy: -22.318
bonds (distance) P-C4' energy: -24.173
flat angles C4'-P-C4' energy: -29.164
flat angles P-C4'-P energy: -25.346
tors. eta vs tors. theta energy: -46.654
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: 7, replica: 9
=====================================
Write number: 59
Temperature: 1.200000
Total energy: -534.205515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.205515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.530030 (E_RNA)
where:
Base-Base interactions energy: -400.229
where: short stacking energy: -154.356
Base-Backbone interact. energy: -0.031
local terms energy: -134.269629
where:
bonds (distance) C4'-P energy: -18.568
bonds (distance) P-C4' energy: -18.305
flat angles C4'-P-C4' energy: -29.967
flat angles P-C4'-P energy: -21.678
tors. eta vs tors. theta energy: -45.751
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: 8, replica: 5
=====================================
Write number: 59
Temperature: 1.250000
Total energy: -544.152024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.152024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.326849 (E_RNA)
where:
Base-Base interactions energy: -400.938
where: short stacking energy: -160.192
Base-Backbone interact. energy: 1.412
local terms energy: -145.098698
where:
bonds (distance) C4'-P energy: -25.227
bonds (distance) P-C4' energy: -21.581
flat angles C4'-P-C4' energy: -32.458
flat angles P-C4'-P energy: -23.747
tors. eta vs tors. theta energy: -42.086
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 59
Temperature: 1.300000
Total energy: -461.747459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.747459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.484075 (E_RNA)
where:
Base-Base interactions energy: -332.491
where: short stacking energy: -125.567
Base-Backbone interact. energy: -1.721
local terms energy: -128.272673
where:
bonds (distance) C4'-P energy: -23.441
bonds (distance) P-C4' energy: -27.650
flat angles C4'-P-C4' energy: -29.213
flat angles P-C4'-P energy: -13.655
tors. eta vs tors. theta energy: -34.314
Dist. restrs. and SS energy: 0.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 59
Temperature: 1.350000
Total energy: -473.909547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.909547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.694519 (E_RNA)
where:
Base-Base interactions energy: -355.741
where: short stacking energy: -136.688
Base-Backbone interact. energy: -1.357
local terms energy: -117.596531
where:
bonds (distance) C4'-P energy: -15.894
bonds (distance) P-C4' energy: -21.409
flat angles C4'-P-C4' energy: -23.306
flat angles P-C4'-P energy: -20.288
tors. eta vs tors. theta energy: -36.700
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: 7
=====================================
Write number: 60
Temperature: 0.900000
Total energy: -599.029582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.029582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.123176 (E_RNA)
where:
Base-Base interactions energy: -432.773
where: short stacking energy: -171.952
Base-Backbone interact. energy: -0.001
local terms energy: -166.349257
where:
bonds (distance) C4'-P energy: -26.187
bonds (distance) P-C4' energy: -33.352
flat angles C4'-P-C4' energy: -34.639
flat angles P-C4'-P energy: -24.508
tors. eta vs tors. theta energy: -47.662
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: 3
=====================================
Write number: 60
Temperature: 0.950000
Total energy: -580.139876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.139876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.815949 (E_RNA)
where:
Base-Base interactions energy: -414.609
where: short stacking energy: -166.708
Base-Backbone interact. energy: -0.309
local terms energy: -165.897664
where:
bonds (distance) C4'-P energy: -29.918
bonds (distance) P-C4' energy: -27.611
flat angles C4'-P-C4' energy: -33.450
flat angles P-C4'-P energy: -24.555
tors. eta vs tors. theta energy: -50.363
Dist. restrs. and SS energy: 0.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 60
Temperature: 1.000000
Total energy: -585.331808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.331808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.643870 (E_RNA)
where:
Base-Base interactions energy: -419.991
where: short stacking energy: -164.992
Base-Backbone interact. energy: -0.243
local terms energy: -165.409709
where:
bonds (distance) C4'-P energy: -29.587
bonds (distance) P-C4' energy: -31.860
flat angles C4'-P-C4' energy: -33.623
flat angles P-C4'-P energy: -22.623
tors. eta vs tors. theta energy: -47.717
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: 4, replica: 1
=====================================
Write number: 60
Temperature: 1.050000
Total energy: -577.017522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.017522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.521024 (E_RNA)
where:
Base-Base interactions energy: -412.228
where: short stacking energy: -162.687
Base-Backbone interact. energy: -0.002
local terms energy: -165.290332
where:
bonds (distance) C4'-P energy: -24.687
bonds (distance) P-C4' energy: -32.271
flat angles C4'-P-C4' energy: -35.094
flat angles P-C4'-P energy: -23.558
tors. eta vs tors. theta energy: -49.680
Dist. restrs. and SS energy: 0.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 60
Temperature: 1.100000
Total energy: -555.091310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.091310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.331109 (E_RNA)
where:
Base-Base interactions energy: -407.915
where: short stacking energy: -164.409
Base-Backbone interact. energy: -0.158
local terms energy: -147.257757
where:
bonds (distance) C4'-P energy: -24.153
bonds (distance) P-C4' energy: -23.323
flat angles C4'-P-C4' energy: -32.005
flat angles P-C4'-P energy: -21.014
tors. eta vs tors. theta energy: -46.762
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 60
Temperature: 1.150000
Total energy: -540.983845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.983845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.148292 (E_RNA)
where:
Base-Base interactions energy: -399.477
where: short stacking energy: -155.145
Base-Backbone interact. energy: -0.001
local terms energy: -141.671257
where:
bonds (distance) C4'-P energy: -22.628
bonds (distance) P-C4' energy: -23.976
flat angles C4'-P-C4' energy: -31.624
flat angles P-C4'-P energy: -18.219
tors. eta vs tors. theta energy: -45.223
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 60
Temperature: 1.200000
Total energy: -550.149505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.149505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.353850 (E_RNA)
where:
Base-Base interactions energy: -404.740
where: short stacking energy: -155.753
Base-Backbone interact. energy: -0.001
local terms energy: -145.612543
where:
bonds (distance) C4'-P energy: -25.203
bonds (distance) P-C4' energy: -26.203
flat angles C4'-P-C4' energy: -28.887
flat angles P-C4'-P energy: -17.824
tors. eta vs tors. theta energy: -47.496
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 60
Temperature: 1.250000
Total energy: -518.813262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.813262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.174337 (E_RNA)
where:
Base-Base interactions energy: -397.265
where: short stacking energy: -156.861
Base-Backbone interact. energy: -0.001
local terms energy: -122.609536
where:
bonds (distance) C4'-P energy: -17.675
bonds (distance) P-C4' energy: -20.112
flat angles C4'-P-C4' energy: -24.463
flat angles P-C4'-P energy: -16.495
tors. eta vs tors. theta energy: -43.865
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 60
Temperature: 1.300000
Total energy: -479.816669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.816669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.562457 (E_RNA)
where:
Base-Base interactions energy: -349.014
where: short stacking energy: -130.413
Base-Backbone interact. energy: -0.964
local terms energy: -130.583569
where:
bonds (distance) C4'-P energy: -17.029
bonds (distance) P-C4' energy: -27.679
flat angles C4'-P-C4' energy: -32.593
flat angles P-C4'-P energy: -18.909
tors. eta vs tors. theta energy: -34.373
Dist. restrs. and SS energy: 0.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 60
Temperature: 1.350000
Total energy: -466.635811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.635811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.098367 (E_RNA)
where:
Base-Base interactions energy: -342.276
where: short stacking energy: -125.069
Base-Backbone interact. energy: 0.654
local terms energy: -126.476711
where:
bonds (distance) C4'-P energy: -22.273
bonds (distance) P-C4' energy: -26.633
flat angles C4'-P-C4' energy: -23.618
flat angles P-C4'-P energy: -21.698
tors. eta vs tors. theta energy: -32.256
Dist. restrs. and SS energy: 1.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 61
Temperature: 0.900000
Total energy: -591.973016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.973016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.140486 (E_RNA)
where:
Base-Base interactions energy: -429.346
where: short stacking energy: -174.443
Base-Backbone interact. energy: -0.192
local terms energy: -162.602800
where:
bonds (distance) C4'-P energy: -21.524
bonds (distance) P-C4' energy: -32.130
flat angles C4'-P-C4' energy: -32.642
flat angles P-C4'-P energy: -23.926
tors. eta vs tors. theta energy: -52.382
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: 2, replica: 4
=====================================
Write number: 61
Temperature: 0.950000
Total energy: -586.354782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.354782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.426375 (E_RNA)
where:
Base-Base interactions energy: -417.695
where: short stacking energy: -170.393
Base-Backbone interact. energy: -0.000
local terms energy: -168.731107
where:
bonds (distance) C4'-P energy: -28.387
bonds (distance) P-C4' energy: -26.784
flat angles C4'-P-C4' energy: -36.262
flat angles P-C4'-P energy: -25.186
tors. eta vs tors. theta energy: -52.113
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: 3, replica: 3
=====================================
Write number: 61
Temperature: 1.000000
Total energy: -566.462362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.462362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.719997 (E_RNA)
where:
Base-Base interactions energy: -410.374
where: short stacking energy: -159.399
Base-Backbone interact. energy: -0.001
local terms energy: -156.345511
where:
bonds (distance) C4'-P energy: -27.902
bonds (distance) P-C4' energy: -31.656
flat angles C4'-P-C4' energy: -29.955
flat angles P-C4'-P energy: -19.003
tors. eta vs tors. theta energy: -47.829
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: 4, replica: 1
=====================================
Write number: 61
Temperature: 1.050000
Total energy: -571.633868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.633868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.987145 (E_RNA)
where:
Base-Base interactions energy: -419.647
where: short stacking energy: -170.057
Base-Backbone interact. energy: -0.280
local terms energy: -152.060992
where:
bonds (distance) C4'-P energy: -24.393
bonds (distance) P-C4' energy: -25.861
flat angles C4'-P-C4' energy: -31.779
flat angles P-C4'-P energy: -21.188
tors. eta vs tors. theta energy: -48.841
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 61
Temperature: 1.100000
Total energy: -552.959862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.959862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.444900 (E_RNA)
where:
Base-Base interactions energy: -402.577
where: short stacking energy: -159.533
Base-Backbone interact. energy: -0.001
local terms energy: -150.867411
where:
bonds (distance) C4'-P energy: -24.013
bonds (distance) P-C4' energy: -28.984
flat angles C4'-P-C4' energy: -30.412
flat angles P-C4'-P energy: -22.716
tors. eta vs tors. theta energy: -44.742
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: 6, replica: 6
=====================================
Write number: 61
Temperature: 1.150000
Total energy: -558.768153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.768153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.814367 (E_RNA)
where:
Base-Base interactions energy: -407.896
where: short stacking energy: -159.861
Base-Backbone interact. energy: -0.090
local terms energy: -150.828280
where:
bonds (distance) C4'-P energy: -26.313
bonds (distance) P-C4' energy: -29.109
flat angles C4'-P-C4' energy: -29.004
flat angles P-C4'-P energy: -23.276
tors. eta vs tors. theta energy: -43.126
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: 5
=====================================
Write number: 61
Temperature: 1.200000
Total energy: -537.734070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.734070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.105447 (E_RNA)
where:
Base-Base interactions energy: -392.346
where: short stacking energy: -155.215
Base-Backbone interact. energy: -0.004
local terms energy: -145.841294
where:
bonds (distance) C4'-P energy: -22.243
bonds (distance) P-C4' energy: -23.787
flat angles C4'-P-C4' energy: -30.586
flat angles P-C4'-P energy: -22.141
tors. eta vs tors. theta energy: -47.084
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 61
Temperature: 1.250000
Total energy: -522.578365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.578365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.279911 (E_RNA)
where:
Base-Base interactions energy: -388.639
where: short stacking energy: -151.712
Base-Backbone interact. energy: -0.236
local terms energy: -134.404993
where:
bonds (distance) C4'-P energy: -18.803
bonds (distance) P-C4' energy: -29.873
flat angles C4'-P-C4' energy: -23.886
flat angles P-C4'-P energy: -21.717
tors. eta vs tors. theta energy: -40.125
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: 9, replica: 10
=====================================
Write number: 61
Temperature: 1.300000
Total energy: -489.865845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.865845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.305572 (E_RNA)
where:
Base-Base interactions energy: -357.186
where: short stacking energy: -139.863
Base-Backbone interact. energy: 2.015
local terms energy: -135.501419
where:
bonds (distance) C4'-P energy: -30.005
bonds (distance) P-C4' energy: -24.134
flat angles C4'-P-C4' energy: -30.405
flat angles P-C4'-P energy: -15.845
tors. eta vs tors. theta energy: -35.112
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 61
Temperature: 1.350000
Total energy: -485.442272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.442272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.199734 (E_RNA)
where:
Base-Base interactions energy: -353.346
where: short stacking energy: -137.815
Base-Backbone interact. energy: -0.689
local terms energy: -132.164557
where:
bonds (distance) C4'-P energy: -29.393
bonds (distance) P-C4' energy: -10.293
flat angles C4'-P-C4' energy: -31.434
flat angles P-C4'-P energy: -23.518
tors. eta vs tors. theta energy: -37.527
Dist. restrs. and SS energy: 0.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 62
Temperature: 0.900000
Total energy: -598.104260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.104260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.604860 (E_RNA)
where:
Base-Base interactions energy: -425.733
where: short stacking energy: -172.304
Base-Backbone interact. energy: -0.001
local terms energy: -172.871699
where:
bonds (distance) C4'-P energy: -28.769
bonds (distance) P-C4' energy: -33.031
flat angles C4'-P-C4' energy: -34.123
flat angles P-C4'-P energy: -25.732
tors. eta vs tors. theta energy: -51.216
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: 2, replica: 7
=====================================
Write number: 62
Temperature: 0.950000
Total energy: -579.873258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.873258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.954863 (E_RNA)
where:
Base-Base interactions energy: -428.465
where: short stacking energy: -174.641
Base-Backbone interact. energy: -0.001
local terms energy: -151.488959
where:
bonds (distance) C4'-P energy: -17.710
bonds (distance) P-C4' energy: -26.543
flat angles C4'-P-C4' energy: -33.381
flat angles P-C4'-P energy: -22.471
tors. eta vs tors. theta energy: -51.384
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: 1
=====================================
Write number: 62
Temperature: 1.000000
Total energy: -577.363201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.363201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.599952 (E_RNA)
where:
Base-Base interactions energy: -416.890
where: short stacking energy: -167.525
Base-Backbone interact. energy: -0.000
local terms energy: -160.709303
where:
bonds (distance) C4'-P energy: -23.328
bonds (distance) P-C4' energy: -25.736
flat angles C4'-P-C4' energy: -34.966
flat angles P-C4'-P energy: -26.923
tors. eta vs tors. theta energy: -49.756
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: 3
=====================================
Write number: 62
Temperature: 1.050000
Total energy: -557.677842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.677842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.898333 (E_RNA)
where:
Base-Base interactions energy: -397.920
where: short stacking energy: -151.130
Base-Backbone interact. energy: -0.052
local terms energy: -159.926484
where:
bonds (distance) C4'-P energy: -29.155
bonds (distance) P-C4' energy: -29.217
flat angles C4'-P-C4' energy: -32.628
flat angles P-C4'-P energy: -24.432
tors. eta vs tors. theta energy: -44.494
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: 6
=====================================
Write number: 62
Temperature: 1.100000
Total energy: -560.276667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.276667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.373314 (E_RNA)
where:
Base-Base interactions energy: -409.297
where: short stacking energy: -160.035
Base-Backbone interact. energy: -0.289
local terms energy: -150.787633
where:
bonds (distance) C4'-P energy: -23.020
bonds (distance) P-C4' energy: -21.244
flat angles C4'-P-C4' energy: -33.785
flat angles P-C4'-P energy: -27.336
tors. eta vs tors. theta energy: -45.402
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: 2
=====================================
Write number: 62
Temperature: 1.150000
Total energy: -544.289267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.289267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.423296 (E_RNA)
where:
Base-Base interactions energy: -401.344
where: short stacking energy: -151.980
Base-Backbone interact. energy: -0.107
local terms energy: -142.971896
where:
bonds (distance) C4'-P energy: -28.583
bonds (distance) P-C4' energy: -28.682
flat angles C4'-P-C4' energy: -25.792
flat angles P-C4'-P energy: -14.248
tors. eta vs tors. theta energy: -45.667
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: 5
=====================================
Write number: 62
Temperature: 1.200000
Total energy: -524.954694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.954694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.272121 (E_RNA)
where:
Base-Base interactions energy: -388.331
where: short stacking energy: -143.977
Base-Backbone interact. energy: -0.150
local terms energy: -138.235101
where:
bonds (distance) C4'-P energy: -18.944
bonds (distance) P-C4' energy: -24.659
flat angles C4'-P-C4' energy: -30.583
flat angles P-C4'-P energy: -21.242
tors. eta vs tors. theta energy: -42.807
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.444 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 62
Temperature: 1.250000
Total energy: -525.439496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.439496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.698700 (E_RNA)
where:
Base-Base interactions energy: -389.662
where: short stacking energy: -149.985
Base-Backbone interact. energy: -0.023
local terms energy: -136.013660
where:
bonds (distance) C4'-P energy: -19.951
bonds (distance) P-C4' energy: -28.391
flat angles C4'-P-C4' energy: -28.073
flat angles P-C4'-P energy: -14.660
tors. eta vs tors. theta energy: -44.938
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: 10
=====================================
Write number: 62
Temperature: 1.300000
Total energy: -485.947425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.947425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.966303 (E_RNA)
where:
Base-Base interactions energy: -355.649
where: short stacking energy: -141.641
Base-Backbone interact. energy: -0.281
local terms energy: -133.036288
where:
bonds (distance) C4'-P energy: -23.328
bonds (distance) P-C4' energy: -28.203
flat angles C4'-P-C4' energy: -29.249
flat angles P-C4'-P energy: -15.900
tors. eta vs tors. theta energy: -36.356
Dist. restrs. and SS energy: 3.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 62
Temperature: 1.350000
Total energy: -463.558248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.558248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.210852 (E_RNA)
where:
Base-Base interactions energy: -343.912
where: short stacking energy: -120.194
Base-Backbone interact. energy: -0.403
local terms energy: -119.895906
where:
bonds (distance) C4'-P energy: -20.459
bonds (distance) P-C4' energy: -26.193
flat angles C4'-P-C4' energy: -25.936
flat angles P-C4'-P energy: -14.449
tors. eta vs tors. theta energy: -32.859
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: 4
=====================================
Write number: 63
Temperature: 0.900000
Total energy: -593.635503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.635503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.712422 (E_RNA)
where:
Base-Base interactions energy: -425.645
where: short stacking energy: -167.753
Base-Backbone interact. energy: -0.082
local terms energy: -167.985961
where:
bonds (distance) C4'-P energy: -30.057
bonds (distance) P-C4' energy: -32.300
flat angles C4'-P-C4' energy: -32.881
flat angles P-C4'-P energy: -23.308
tors. eta vs tors. theta energy: -49.440
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: 63
Temperature: 0.950000
Total energy: -580.996623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.996623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.233270 (E_RNA)
where:
Base-Base interactions energy: -416.620
where: short stacking energy: -165.236
Base-Backbone interact. energy: -0.141
local terms energy: -164.472230
where:
bonds (distance) C4'-P energy: -25.805
bonds (distance) P-C4' energy: -31.348
flat angles C4'-P-C4' energy: -34.382
flat angles P-C4'-P energy: -23.909
tors. eta vs tors. theta energy: -49.029
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: 3, replica: 7
=====================================
Write number: 63
Temperature: 1.000000
Total energy: -586.778378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.778378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.100243 (E_RNA)
where:
Base-Base interactions energy: -424.835
where: short stacking energy: -173.944
Base-Backbone interact. energy: -0.122
local terms energy: -162.901586
where:
bonds (distance) C4'-P energy: -26.935
bonds (distance) P-C4' energy: -31.270
flat angles C4'-P-C4' energy: -33.068
flat angles P-C4'-P energy: -21.958
tors. eta vs tors. theta energy: -49.671
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.758 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 63
Temperature: 1.050000
Total energy: -572.142275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.142275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.419687 (E_RNA)
where:
Base-Base interactions energy: -418.806
where: short stacking energy: -167.329
Base-Backbone interact. energy: -0.123
local terms energy: -153.490887
where:
bonds (distance) C4'-P energy: -27.242
bonds (distance) P-C4' energy: -29.509
flat angles C4'-P-C4' energy: -29.939
flat angles P-C4'-P energy: -17.630
tors. eta vs tors. theta energy: -49.171
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 63
Temperature: 1.100000
Total energy: -569.586380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.586380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.851764 (E_RNA)
where:
Base-Base interactions energy: -416.560
where: short stacking energy: -165.454
Base-Backbone interact. energy: -0.651
local terms energy: -152.641102
where:
bonds (distance) C4'-P energy: -24.525
bonds (distance) P-C4' energy: -25.949
flat angles C4'-P-C4' energy: -29.464
flat angles P-C4'-P energy: -24.218
tors. eta vs tors. theta energy: -48.485
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: 2
=====================================
Write number: 63
Temperature: 1.150000
Total energy: -540.684707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.684707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.844670 (E_RNA)
where:
Base-Base interactions energy: -407.155
where: short stacking energy: -161.446
Base-Backbone interact. energy: -0.129
local terms energy: -133.561300
where:
bonds (distance) C4'-P energy: -18.668
bonds (distance) P-C4' energy: -19.098
flat angles C4'-P-C4' energy: -25.811
flat angles P-C4'-P energy: -23.472
tors. eta vs tors. theta energy: -46.513
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: 5
=====================================
Write number: 63
Temperature: 1.200000
Total energy: -534.275690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.275690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.492361 (E_RNA)
where:
Base-Base interactions energy: -383.111
where: short stacking energy: -155.223
Base-Backbone interact. energy: -0.363
local terms energy: -151.017921
where:
bonds (distance) C4'-P energy: -23.574
bonds (distance) P-C4' energy: -27.623
flat angles C4'-P-C4' energy: -29.756
flat angles P-C4'-P energy: -22.815
tors. eta vs tors. theta energy: -47.250
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: 8, replica: 9
=====================================
Write number: 63
Temperature: 1.250000
Total energy: -529.443320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.443320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.654910 (E_RNA)
where:
Base-Base interactions energy: -399.172
where: short stacking energy: -155.845
Base-Backbone interact. energy: -0.015
local terms energy: -130.468040
where:
bonds (distance) C4'-P energy: -17.639
bonds (distance) P-C4' energy: -18.938
flat angles C4'-P-C4' energy: -24.629
flat angles P-C4'-P energy: -23.273
tors. eta vs tors. theta energy: -45.989
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: 10
=====================================
Write number: 63
Temperature: 1.300000
Total energy: -458.095731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.095731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.708975 (E_RNA)
where:
Base-Base interactions energy: -340.193
where: short stacking energy: -125.432
Base-Backbone interact. energy: -0.733
local terms energy: -117.782120
where:
bonds (distance) C4'-P energy: -18.217
bonds (distance) P-C4' energy: -27.922
flat angles C4'-P-C4' energy: -24.549
flat angles P-C4'-P energy: -15.323
tors. eta vs tors. theta energy: -31.770
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: 10, replica: 8
=====================================
Write number: 63
Temperature: 1.350000
Total energy: -451.829238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.829238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.709487 (E_RNA)
where:
Base-Base interactions energy: -332.189
where: short stacking energy: -123.238
Base-Backbone interact. energy: 2.680
local terms energy: -123.200429
where:
bonds (distance) C4'-P energy: -19.806
bonds (distance) P-C4' energy: -27.482
flat angles C4'-P-C4' energy: -26.433
flat angles P-C4'-P energy: -14.270
tors. eta vs tors. theta energy: -35.209
Dist. restrs. and SS energy: 0.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 64
Temperature: 0.900000
Total energy: -593.378312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.378312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.446189 (E_RNA)
where:
Base-Base interactions energy: -425.152
where: short stacking energy: -167.496
Base-Backbone interact. energy: -0.001
local terms energy: -168.579419
where:
bonds (distance) C4'-P energy: -28.064
bonds (distance) P-C4' energy: -31.298
flat angles C4'-P-C4' energy: -31.537
flat angles P-C4'-P energy: -27.318
tors. eta vs tors. theta energy: -50.362
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 64
Temperature: 0.950000
Total energy: -587.688811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.688811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.995023 (E_RNA)
where:
Base-Base interactions energy: -429.401
where: short stacking energy: -173.219
Base-Backbone interact. energy: -0.000
local terms energy: -158.593302
where:
bonds (distance) C4'-P energy: -25.946
bonds (distance) P-C4' energy: -27.784
flat angles C4'-P-C4' energy: -32.580
flat angles P-C4'-P energy: -24.683
tors. eta vs tors. theta energy: -47.600
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 64
Temperature: 1.000000
Total energy: -566.234152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.234152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.474584 (E_RNA)
where:
Base-Base interactions energy: -414.776
where: short stacking energy: -157.686
Base-Backbone interact. energy: -0.123
local terms energy: -151.575544
where:
bonds (distance) C4'-P energy: -21.166
bonds (distance) P-C4' energy: -27.929
flat angles C4'-P-C4' energy: -32.168
flat angles P-C4'-P energy: -25.398
tors. eta vs tors. theta energy: -44.914
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: 7
=====================================
Write number: 64
Temperature: 1.050000
Total energy: -583.051718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.051718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.296014 (E_RNA)
where:
Base-Base interactions energy: -420.185
where: short stacking energy: -164.164
Base-Backbone interact. energy: -0.983
local terms energy: -162.613717
where:
bonds (distance) C4'-P energy: -23.695
bonds (distance) P-C4' energy: -31.896
flat angles C4'-P-C4' energy: -34.157
flat angles P-C4'-P energy: -22.790
tors. eta vs tors. theta energy: -50.076
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 64
Temperature: 1.100000
Total energy: -574.928895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.928895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.149105 (E_RNA)
where:
Base-Base interactions energy: -421.192
where: short stacking energy: -171.642
Base-Backbone interact. energy: -0.607
local terms energy: -153.350155
where:
bonds (distance) C4'-P energy: -25.278
bonds (distance) P-C4' energy: -26.866
flat angles C4'-P-C4' energy: -32.614
flat angles P-C4'-P energy: -18.298
tors. eta vs tors. theta energy: -50.294
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 64
Temperature: 1.150000
Total energy: -557.736867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.736867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.434734 (E_RNA)
where:
Base-Base interactions energy: -408.734
where: short stacking energy: -163.338
Base-Backbone interact. energy: -0.158
local terms energy: -149.543092
where:
bonds (distance) C4'-P energy: -24.077
bonds (distance) P-C4' energy: -26.204
flat angles C4'-P-C4' energy: -30.497
flat angles P-C4'-P energy: -21.962
tors. eta vs tors. theta energy: -46.803
Dist. restrs. and SS energy: 0.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 64
Temperature: 1.200000
Total energy: -556.993352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.993352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.165499 (E_RNA)
where:
Base-Base interactions energy: -413.308
where: short stacking energy: -164.440
Base-Backbone interact. energy: -0.000
local terms energy: -143.857329
where:
bonds (distance) C4'-P energy: -25.071
bonds (distance) P-C4' energy: -23.359
flat angles C4'-P-C4' energy: -29.760
flat angles P-C4'-P energy: -20.050
tors. eta vs tors. theta energy: -45.619
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 64
Temperature: 1.250000
Total energy: -531.527907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.527907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.061834 (E_RNA)
where:
Base-Base interactions energy: -388.807
where: short stacking energy: -151.187
Base-Backbone interact. energy: -0.123
local terms energy: -143.131641
where:
bonds (distance) C4'-P energy: -23.654
bonds (distance) P-C4' energy: -25.451
flat angles C4'-P-C4' energy: -26.358
flat angles P-C4'-P energy: -22.302
tors. eta vs tors. theta energy: -45.367
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: 8
=====================================
Write number: 64
Temperature: 1.300000
Total energy: -459.468763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.468763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.013780 (E_RNA)
where:
Base-Base interactions energy: -332.994
where: short stacking energy: -118.173
Base-Backbone interact. energy: 0.446
local terms energy: -130.466230
where:
bonds (distance) C4'-P energy: -20.484
bonds (distance) P-C4' energy: -29.262
flat angles C4'-P-C4' energy: -27.873
flat angles P-C4'-P energy: -19.046
tors. eta vs tors. theta energy: -33.801
Dist. restrs. and SS energy: 3.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 64
Temperature: 1.350000
Total energy: -453.536115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.536115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.079285 (E_RNA)
where:
Base-Base interactions energy: -326.607
where: short stacking energy: -118.785
Base-Backbone interact. energy: -0.157
local terms energy: -129.315543
where:
bonds (distance) C4'-P energy: -21.694
bonds (distance) P-C4' energy: -27.304
flat angles C4'-P-C4' energy: -31.092
flat angles P-C4'-P energy: -16.740
tors. eta vs tors. theta energy: -32.486
Dist. restrs. and SS energy: 2.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 65
Temperature: 0.900000
Total energy: -591.413755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.413755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.615003 (E_RNA)
where:
Base-Base interactions energy: -421.616
where: short stacking energy: -172.150
Base-Backbone interact. energy: -0.410
local terms energy: -169.644360
where:
bonds (distance) C4'-P energy: -28.187
bonds (distance) P-C4' energy: -32.267
flat angles C4'-P-C4' energy: -33.261
flat angles P-C4'-P energy: -24.981
tors. eta vs tors. theta energy: -50.949
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 65
Temperature: 0.950000
Total energy: -577.295264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.295264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.399179 (E_RNA)
where:
Base-Base interactions energy: -424.230
where: short stacking energy: -166.318
Base-Backbone interact. energy: -0.003
local terms energy: -153.166405
where:
bonds (distance) C4'-P energy: -29.128
bonds (distance) P-C4' energy: -20.834
flat angles C4'-P-C4' energy: -35.306
flat angles P-C4'-P energy: -19.860
tors. eta vs tors. theta energy: -48.038
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: 1
=====================================
Write number: 65
Temperature: 1.000000
Total energy: -578.196652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.196652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.591590 (E_RNA)
where:
Base-Base interactions energy: -416.397
where: short stacking energy: -170.447
Base-Backbone interact. energy: -0.016
local terms energy: -162.179037
where:
bonds (distance) C4'-P energy: -26.993
bonds (distance) P-C4' energy: -30.601
flat angles C4'-P-C4' energy: -35.031
flat angles P-C4'-P energy: -22.531
tors. eta vs tors. theta energy: -47.023
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: 4, replica: 2
=====================================
Write number: 65
Temperature: 1.050000
Total energy: -577.896332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.896332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.527722 (E_RNA)
where:
Base-Base interactions energy: -416.402
where: short stacking energy: -169.611
Base-Backbone interact. energy: -0.294
local terms energy: -161.831755
where:
bonds (distance) C4'-P energy: -31.762
bonds (distance) P-C4' energy: -31.096
flat angles C4'-P-C4' energy: -31.800
flat angles P-C4'-P energy: -18.058
tors. eta vs tors. theta energy: -49.116
Dist. restrs. and SS energy: 0.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 65
Temperature: 1.100000
Total energy: -565.704248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.704248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.834989 (E_RNA)
where:
Base-Base interactions energy: -414.049
where: short stacking energy: -166.447
Base-Backbone interact. energy: -0.965
local terms energy: -150.820927
where:
bonds (distance) C4'-P energy: -19.191
bonds (distance) P-C4' energy: -29.216
flat angles C4'-P-C4' energy: -31.632
flat angles P-C4'-P energy: -21.084
tors. eta vs tors. theta energy: -49.698
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 65
Temperature: 1.150000
Total energy: -555.558520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.558520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.953609 (E_RNA)
where:
Base-Base interactions energy: -409.911
where: short stacking energy: -161.387
Base-Backbone interact. energy: -0.426
local terms energy: -145.616160
where:
bonds (distance) C4'-P energy: -22.368
bonds (distance) P-C4' energy: -23.749
flat angles C4'-P-C4' energy: -32.787
flat angles P-C4'-P energy: -19.595
tors. eta vs tors. theta energy: -47.118
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: 6
=====================================
Write number: 65
Temperature: 1.200000
Total energy: -548.396811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.396811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.687068 (E_RNA)
where:
Base-Base interactions energy: -394.504
where: short stacking energy: -154.311
Base-Backbone interact. energy: -0.239
local terms energy: -153.944070
where:
bonds (distance) C4'-P energy: -22.658
bonds (distance) P-C4' energy: -27.795
flat angles C4'-P-C4' energy: -33.861
flat angles P-C4'-P energy: -23.022
tors. eta vs tors. theta energy: -46.608
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 65
Temperature: 1.250000
Total energy: -524.798444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.798444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.099077 (E_RNA)
where:
Base-Base interactions energy: -381.446
where: short stacking energy: -146.312
Base-Backbone interact. energy: -0.027
local terms energy: -143.876511
where:
bonds (distance) C4'-P energy: -17.114
bonds (distance) P-C4' energy: -30.401
flat angles C4'-P-C4' energy: -29.923
flat angles P-C4'-P energy: -23.829
tors. eta vs tors. theta energy: -42.610
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 65
Temperature: 1.300000
Total energy: -461.725858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.725858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.732046 (E_RNA)
where:
Base-Base interactions energy: -338.227
where: short stacking energy: -130.143
Base-Backbone interact. energy: -0.808
local terms energy: -123.696982
where:
bonds (distance) C4'-P energy: -24.323
bonds (distance) P-C4' energy: -16.975
flat angles C4'-P-C4' energy: -29.198
flat angles P-C4'-P energy: -18.718
tors. eta vs tors. theta energy: -34.483
Dist. restrs. and SS energy: 1.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 65
Temperature: 1.350000
Total energy: -457.485719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.485719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.440108 (E_RNA)
where:
Base-Base interactions energy: -334.515
where: short stacking energy: -120.196
Base-Backbone interact. energy: 0.740
local terms energy: -124.665001
where:
bonds (distance) C4'-P energy: -23.567
bonds (distance) P-C4' energy: -22.942
flat angles C4'-P-C4' energy: -27.952
flat angles P-C4'-P energy: -16.556
tors. eta vs tors. theta energy: -33.648
Dist. restrs. and SS energy: 0.954 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 66
Temperature: 0.900000
Total energy: -587.314289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.314289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.762413 (E_RNA)
where:
Base-Base interactions energy: -425.823
where: short stacking energy: -167.316
Base-Backbone interact. energy: -0.123
local terms energy: -161.816492
where:
bonds (distance) C4'-P energy: -24.086
bonds (distance) P-C4' energy: -31.402
flat angles C4'-P-C4' energy: -34.016
flat angles P-C4'-P energy: -25.122
tors. eta vs tors. theta energy: -47.190
Dist. restrs. and SS energy: 0.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 66
Temperature: 0.950000
Total energy: -598.559793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.559793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.737016 (E_RNA)
where:
Base-Base interactions energy: -426.250
where: short stacking energy: -172.922
Base-Backbone interact. energy: -0.593
local terms energy: -171.980159
where:
bonds (distance) C4'-P energy: -31.811
bonds (distance) P-C4' energy: -33.117
flat angles C4'-P-C4' energy: -29.243
flat angles P-C4'-P energy: -28.826
tors. eta vs tors. theta energy: -48.984
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 66
Temperature: 1.000000
Total energy: -580.116032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.116032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.562780 (E_RNA)
where:
Base-Base interactions energy: -415.844
where: short stacking energy: -166.089
Base-Backbone interact. energy: -0.008
local terms energy: -164.710319
where:
bonds (distance) C4'-P energy: -26.794
bonds (distance) P-C4' energy: -30.170
flat angles C4'-P-C4' energy: -36.557
flat angles P-C4'-P energy: -22.585
tors. eta vs tors. theta energy: -48.603
Dist. restrs. and SS energy: 0.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 66
Temperature: 1.050000
Total energy: -561.404088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.404088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.768516 (E_RNA)
where:
Base-Base interactions energy: -405.994
where: short stacking energy: -166.498
Base-Backbone interact. energy: -0.242
local terms energy: -155.532132
where:
bonds (distance) C4'-P energy: -29.932
bonds (distance) P-C4' energy: -24.038
flat angles C4'-P-C4' energy: -35.570
flat angles P-C4'-P energy: -22.288
tors. eta vs tors. theta energy: -43.704
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 66
Temperature: 1.100000
Total energy: -556.634764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.634764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.073386 (E_RNA)
where:
Base-Base interactions energy: -403.769
where: short stacking energy: -156.946
Base-Backbone interact. energy: -0.000
local terms energy: -153.303535
where:
bonds (distance) C4'-P energy: -27.283
bonds (distance) P-C4' energy: -26.295
flat angles C4'-P-C4' energy: -31.919
flat angles P-C4'-P energy: -21.333
tors. eta vs tors. theta energy: -46.473
Dist. restrs. and SS energy: 0.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 66
Temperature: 1.150000
Total energy: -568.766433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.766433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.959461 (E_RNA)
where:
Base-Base interactions energy: -413.754
where: short stacking energy: -164.928
Base-Backbone interact. energy: -0.065
local terms energy: -155.140467
where:
bonds (distance) C4'-P energy: -26.164
bonds (distance) P-C4' energy: -26.704
flat angles C4'-P-C4' energy: -29.510
flat angles P-C4'-P energy: -23.945
tors. eta vs tors. theta energy: -48.817
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: 6
=====================================
Write number: 66
Temperature: 1.200000
Total energy: -550.522006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.522006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.062347 (E_RNA)
where:
Base-Base interactions energy: -402.225
where: short stacking energy: -160.430
Base-Backbone interact. energy: -0.015
local terms energy: -148.822528
where:
bonds (distance) C4'-P energy: -21.153
bonds (distance) P-C4' energy: -26.695
flat angles C4'-P-C4' energy: -30.211
flat angles P-C4'-P energy: -23.238
tors. eta vs tors. theta energy: -47.526
Dist. restrs. and SS energy: 0.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 66
Temperature: 1.250000
Total energy: -515.198290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.198290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.762212 (E_RNA)
where:
Base-Base interactions energy: -373.487
where: short stacking energy: -148.714
Base-Backbone interact. energy: -0.112
local terms energy: -142.163765
where:
bonds (distance) C4'-P energy: -25.424
bonds (distance) P-C4' energy: -23.147
flat angles C4'-P-C4' energy: -31.006
flat angles P-C4'-P energy: -19.521
tors. eta vs tors. theta energy: -43.067
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: 9, replica: 10
=====================================
Write number: 66
Temperature: 1.300000
Total energy: -476.432974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.432974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.468917 (E_RNA)
where:
Base-Base interactions energy: -355.664
where: short stacking energy: -126.259
Base-Backbone interact. energy: 4.814
local terms energy: -129.618709
where:
bonds (distance) C4'-P energy: -24.289
bonds (distance) P-C4' energy: -18.505
flat angles C4'-P-C4' energy: -32.395
flat angles P-C4'-P energy: -18.548
tors. eta vs tors. theta energy: -35.882
Dist. restrs. and SS energy: 4.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 66
Temperature: 1.350000
Total energy: -465.148114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.148114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.728993 (E_RNA)
where:
Base-Base interactions energy: -358.732
where: short stacking energy: -134.900
Base-Backbone interact. energy: 2.106
local terms energy: -109.103844
where:
bonds (distance) C4'-P energy: -14.428
bonds (distance) P-C4' energy: -23.190
flat angles C4'-P-C4' energy: -25.987
flat angles P-C4'-P energy: -16.057
tors. eta vs tors. theta energy: -29.442
Dist. restrs. and SS energy: 0.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 67
Temperature: 0.900000
Total energy: -591.294619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.294619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.731808 (E_RNA)
where:
Base-Base interactions energy: -427.058
where: short stacking energy: -167.183
Base-Backbone interact. energy: -0.004
local terms energy: -164.669804
where:
bonds (distance) C4'-P energy: -28.183
bonds (distance) P-C4' energy: -31.118
flat angles C4'-P-C4' energy: -34.984
flat angles P-C4'-P energy: -22.337
tors. eta vs tors. theta energy: -48.047
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: 2, replica: 1
=====================================
Write number: 67
Temperature: 0.950000
Total energy: -588.711381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.711381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.864239 (E_RNA)
where:
Base-Base interactions energy: -433.646
where: short stacking energy: -174.537
Base-Backbone interact. energy: -0.004
local terms energy: -155.214581
where:
bonds (distance) C4'-P energy: -28.636
bonds (distance) P-C4' energy: -25.123
flat angles C4'-P-C4' energy: -32.715
flat angles P-C4'-P energy: -20.419
tors. eta vs tors. theta energy: -48.321
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: 3, replica: 4
=====================================
Write number: 67
Temperature: 1.000000
Total energy: -575.304579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.304579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.488619 (E_RNA)
where:
Base-Base interactions energy: -420.176
where: short stacking energy: -164.613
Base-Backbone interact. energy: -0.000
local terms energy: -155.311813
where:
bonds (distance) C4'-P energy: -24.343
bonds (distance) P-C4' energy: -26.840
flat angles C4'-P-C4' energy: -30.657
flat angles P-C4'-P energy: -23.398
tors. eta vs tors. theta energy: -50.075
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 67
Temperature: 1.050000
Total energy: -576.785515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.785515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.079576 (E_RNA)
where:
Base-Base interactions energy: -426.308
where: short stacking energy: -167.955
Base-Backbone interact. energy: -0.000
local terms energy: -150.771385
where:
bonds (distance) C4'-P energy: -18.163
bonds (distance) P-C4' energy: -26.536
flat angles C4'-P-C4' energy: -33.179
flat angles P-C4'-P energy: -21.377
tors. eta vs tors. theta energy: -51.517
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: 2
=====================================
Write number: 67
Temperature: 1.100000
Total energy: -564.621924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.621924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.037647 (E_RNA)
where:
Base-Base interactions energy: -409.001
where: short stacking energy: -159.095
Base-Backbone interact. energy: -0.170
local terms energy: -155.867124
where:
bonds (distance) C4'-P energy: -22.576
bonds (distance) P-C4' energy: -32.588
flat angles C4'-P-C4' energy: -31.666
flat angles P-C4'-P energy: -19.529
tors. eta vs tors. theta energy: -49.509
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 67
Temperature: 1.150000
Total energy: -555.902203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.902203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.224755 (E_RNA)
where:
Base-Base interactions energy: -401.128
where: short stacking energy: -161.013
Base-Backbone interact. energy: -0.127
local terms energy: -154.969637
where:
bonds (distance) C4'-P energy: -28.097
bonds (distance) P-C4' energy: -27.004
flat angles C4'-P-C4' energy: -30.952
flat angles P-C4'-P energy: -22.141
tors. eta vs tors. theta energy: -46.776
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 67
Temperature: 1.200000
Total energy: -542.949438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.949438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.117060 (E_RNA)
where:
Base-Base interactions energy: -401.676
where: short stacking energy: -161.143
Base-Backbone interact. energy: -0.007
local terms energy: -141.434806
where:
bonds (distance) C4'-P energy: -24.867
bonds (distance) P-C4' energy: -26.903
flat angles C4'-P-C4' energy: -22.276
flat angles P-C4'-P energy: -21.763
tors. eta vs tors. theta energy: -45.625
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: 5
=====================================
Write number: 67
Temperature: 1.250000
Total energy: -523.474167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.474167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.674561 (E_RNA)
where:
Base-Base interactions energy: -401.923
where: short stacking energy: -157.168
Base-Backbone interact. energy: 0.329
local terms energy: -124.106307
where:
bonds (distance) C4'-P energy: -20.666
bonds (distance) P-C4' energy: -15.536
flat angles C4'-P-C4' energy: -27.581
flat angles P-C4'-P energy: -18.284
tors. eta vs tors. theta energy: -42.039
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.026 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 67
Temperature: 1.300000
Total energy: -483.631885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.631885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.232073 (E_RNA)
where:
Base-Base interactions energy: -363.695
where: short stacking energy: -138.583
Base-Backbone interact. energy: 3.455
local terms energy: -126.992074
where:
bonds (distance) C4'-P energy: -21.388
bonds (distance) P-C4' energy: -20.155
flat angles C4'-P-C4' energy: -33.324
flat angles P-C4'-P energy: -17.399
tors. eta vs tors. theta energy: -34.726
Dist. restrs. and SS energy: 3.600 (S_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: 67
Temperature: 1.350000
Total energy: -455.729003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.729003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.102186 (E_RNA)
where:
Base-Base interactions energy: -341.546
where: short stacking energy: -126.625
Base-Backbone interact. energy: 0.030
local terms energy: -114.585879
where:
bonds (distance) C4'-P energy: -12.435
bonds (distance) P-C4' energy: -20.709
flat angles C4'-P-C4' energy: -30.799
flat angles P-C4'-P energy: -15.332
tors. eta vs tors. theta energy: -35.311
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: 3
=====================================
Write number: 68
Temperature: 0.900000
Total energy: -592.923082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.923082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.168059 (E_RNA)
where:
Base-Base interactions energy: -426.234
where: short stacking energy: -172.071
Base-Backbone interact. energy: 0.959
local terms energy: -167.893954
where:
bonds (distance) C4'-P energy: -24.683
bonds (distance) P-C4' energy: -35.621
flat angles C4'-P-C4' energy: -32.439
flat angles P-C4'-P energy: -25.491
tors. eta vs tors. theta energy: -49.660
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: 68
Temperature: 0.950000
Total energy: -586.855440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.855440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.983982 (E_RNA)
where:
Base-Base interactions energy: -420.175
where: short stacking energy: -168.234
Base-Backbone interact. energy: -0.403
local terms energy: -166.405747
where:
bonds (distance) C4'-P energy: -29.848
bonds (distance) P-C4' energy: -31.017
flat angles C4'-P-C4' energy: -33.846
flat angles P-C4'-P energy: -20.908
tors. eta vs tors. theta energy: -50.787
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: 4
=====================================
Write number: 68
Temperature: 1.000000
Total energy: -577.929853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.929853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.215908 (E_RNA)
where:
Base-Base interactions energy: -420.247
where: short stacking energy: -169.782
Base-Backbone interact. energy: -0.001
local terms energy: -157.968491
where:
bonds (distance) C4'-P energy: -27.346
bonds (distance) P-C4' energy: -27.009
flat angles C4'-P-C4' energy: -28.332
flat angles P-C4'-P energy: -28.579
tors. eta vs tors. theta energy: -46.702
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 68
Temperature: 1.050000
Total energy: -574.022744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.022744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.525014 (E_RNA)
where:
Base-Base interactions energy: -413.395
where: short stacking energy: -162.264
Base-Backbone interact. energy: -0.173
local terms energy: -161.576633
where:
bonds (distance) C4'-P energy: -30.539
bonds (distance) P-C4' energy: -31.598
flat angles C4'-P-C4' energy: -30.798
flat angles P-C4'-P energy: -22.807
tors. eta vs tors. theta energy: -45.834
Dist. restrs. and SS energy: 0.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 68
Temperature: 1.100000
Total energy: -562.592472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.592472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.788123 (E_RNA)
where:
Base-Base interactions energy: -407.266
where: short stacking energy: -167.317
Base-Backbone interact. energy: -0.288
local terms energy: -157.086355
where:
bonds (distance) C4'-P energy: -29.588
bonds (distance) P-C4' energy: -33.885
flat angles C4'-P-C4' energy: -26.018
flat angles P-C4'-P energy: -19.165
tors. eta vs tors. theta energy: -48.431
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.852 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 68
Temperature: 1.150000
Total energy: -547.692640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.692640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.970749 (E_RNA)
where:
Base-Base interactions energy: -412.039
where: short stacking energy: -163.691
Base-Backbone interact. energy: -0.585
local terms energy: -135.346741
where:
bonds (distance) C4'-P energy: -14.993
bonds (distance) P-C4' energy: -21.742
flat angles C4'-P-C4' energy: -27.256
flat angles P-C4'-P energy: -25.442
tors. eta vs tors. theta energy: -45.914
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 68
Temperature: 1.200000
Total energy: -545.294493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.294493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.764234 (E_RNA)
where:
Base-Base interactions energy: -404.440
where: short stacking energy: -162.441
Base-Backbone interact. energy: -0.245
local terms energy: -142.551505
where:
bonds (distance) C4'-P energy: -23.640
bonds (distance) P-C4' energy: -29.369
flat angles C4'-P-C4' energy: -24.518
flat angles P-C4'-P energy: -16.266
tors. eta vs tors. theta energy: -48.759
Dist. restrs. and SS energy: 0.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.472 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 68
Temperature: 1.250000
Total energy: -537.456907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.456907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.879301 (E_RNA)
where:
Base-Base interactions energy: -404.863
where: short stacking energy: -158.032
Base-Backbone interact. energy: -0.213
local terms energy: -132.803144
where:
bonds (distance) C4'-P energy: -21.781
bonds (distance) P-C4' energy: -19.706
flat angles C4'-P-C4' energy: -23.934
flat angles P-C4'-P energy: -19.662
tors. eta vs tors. theta energy: -47.720
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: 9, replica: 10
=====================================
Write number: 68
Temperature: 1.300000
Total energy: -460.079039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.079039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.129183 (E_RNA)
where:
Base-Base interactions energy: -349.387
where: short stacking energy: -131.087
Base-Backbone interact. energy: -0.236
local terms energy: -113.505394
where:
bonds (distance) C4'-P energy: -20.538
bonds (distance) P-C4' energy: -25.419
flat angles C4'-P-C4' energy: -21.355
flat angles P-C4'-P energy: -9.201
tors. eta vs tors. theta energy: -36.991
Dist. restrs. and SS energy: 3.050 (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: 8
=====================================
Write number: 68
Temperature: 1.350000
Total energy: -489.302394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.302394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.496260 (E_RNA)
where:
Base-Base interactions energy: -374.196
where: short stacking energy: -141.326
Base-Backbone interact. energy: -0.528
local terms energy: -114.771998
where:
bonds (distance) C4'-P energy: -12.280
bonds (distance) P-C4' energy: -18.915
flat angles C4'-P-C4' energy: -30.106
flat angles P-C4'-P energy: -20.633
tors. eta vs tors. theta energy: -32.838
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: 1, replica: 3
=====================================
Write number: 69
Temperature: 0.900000
Total energy: -592.605715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.605715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.840053 (E_RNA)
where:
Base-Base interactions energy: -429.931
where: short stacking energy: -171.408
Base-Backbone interact. energy: -0.002
local terms energy: -162.906773
where:
bonds (distance) C4'-P energy: -30.827
bonds (distance) P-C4' energy: -29.620
flat angles C4'-P-C4' energy: -33.794
flat angles P-C4'-P energy: -20.717
tors. eta vs tors. theta energy: -47.948
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: 4
=====================================
Write number: 69
Temperature: 0.950000
Total energy: -566.174922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.174922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.441186 (E_RNA)
where:
Base-Base interactions energy: -413.684
where: short stacking energy: -164.564
Base-Backbone interact. energy: -0.681
local terms energy: -154.071744
where:
bonds (distance) C4'-P energy: -24.339
bonds (distance) P-C4' energy: -27.043
flat angles C4'-P-C4' energy: -33.598
flat angles P-C4'-P energy: -24.439
tors. eta vs tors. theta energy: -44.652
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.996 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 69
Temperature: 1.000000
Total energy: -576.658592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.658592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.099307 (E_RNA)
where:
Base-Base interactions energy: -419.909
where: short stacking energy: -167.874
Base-Backbone interact. energy: -0.265
local terms energy: -156.925610
where:
bonds (distance) C4'-P energy: -27.773
bonds (distance) P-C4' energy: -27.748
flat angles C4'-P-C4' energy: -30.033
flat angles P-C4'-P energy: -23.314
tors. eta vs tors. theta energy: -48.057
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: 7
=====================================
Write number: 69
Temperature: 1.050000
Total energy: -563.659833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.659833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.091983 (E_RNA)
where:
Base-Base interactions energy: -417.071
where: short stacking energy: -161.672
Base-Backbone interact. energy: -0.002
local terms energy: -147.657578
where:
bonds (distance) C4'-P energy: -26.467
bonds (distance) P-C4' energy: -27.352
flat angles C4'-P-C4' energy: -28.650
flat angles P-C4'-P energy: -17.249
tors. eta vs tors. theta energy: -47.940
Dist. restrs. and SS energy: 0.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 69
Temperature: 1.100000
Total energy: -562.850620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.850620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.200048 (E_RNA)
where:
Base-Base interactions energy: -408.147
where: short stacking energy: -160.949
Base-Backbone interact. energy: -0.087
local terms energy: -156.397188
where:
bonds (distance) C4'-P energy: -22.365
bonds (distance) P-C4' energy: -26.046
flat angles C4'-P-C4' energy: -32.445
flat angles P-C4'-P energy: -25.037
tors. eta vs tors. theta energy: -50.504
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.431 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 69
Temperature: 1.150000
Total energy: -539.283000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.283000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.531571 (E_RNA)
where:
Base-Base interactions energy: -392.364
where: short stacking energy: -152.266
Base-Backbone interact. energy: -0.191
local terms energy: -146.977191
where:
bonds (distance) C4'-P energy: -26.548
bonds (distance) P-C4' energy: -30.057
flat angles C4'-P-C4' energy: -27.223
flat angles P-C4'-P energy: -21.420
tors. eta vs tors. theta energy: -41.728
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: 2
=====================================
Write number: 69
Temperature: 1.200000
Total energy: -550.400606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.400606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.130486 (E_RNA)
where:
Base-Base interactions energy: -392.579
where: short stacking energy: -159.489
Base-Backbone interact. energy: -0.001
local terms energy: -158.549651
where:
bonds (distance) C4'-P energy: -26.707
bonds (distance) P-C4' energy: -29.401
flat angles C4'-P-C4' energy: -25.674
flat angles P-C4'-P energy: -24.500
tors. eta vs tors. theta energy: -52.267
Dist. restrs. and SS energy: 0.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 69
Temperature: 1.250000
Total energy: -531.069679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.069679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.958334 (E_RNA)
where:
Base-Base interactions energy: -402.475
where: short stacking energy: -165.548
Base-Backbone interact. energy: -0.004
local terms energy: -129.479124
where:
bonds (distance) C4'-P energy: -22.727
bonds (distance) P-C4' energy: -22.882
flat angles C4'-P-C4' energy: -25.585
flat angles P-C4'-P energy: -12.343
tors. eta vs tors. theta energy: -45.942
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: 9, replica: 10
=====================================
Write number: 69
Temperature: 1.300000
Total energy: -467.317856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.317856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.833116 (E_RNA)
where:
Base-Base interactions energy: -340.361
where: short stacking energy: -127.128
Base-Backbone interact. energy: 2.440
local terms energy: -132.041779
where:
bonds (distance) C4'-P energy: -26.835
bonds (distance) P-C4' energy: -30.492
flat angles C4'-P-C4' energy: -26.687
flat angles P-C4'-P energy: -14.357
tors. eta vs tors. theta energy: -33.670
Dist. restrs. and SS energy: 2.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 69
Temperature: 1.350000
Total energy: -479.400011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.400011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.877165 (E_RNA)
where:
Base-Base interactions energy: -357.900
where: short stacking energy: -134.795
Base-Backbone interact. energy: 0.093
local terms energy: -122.069853
where:
bonds (distance) C4'-P energy: -13.481
bonds (distance) P-C4' energy: -26.230
flat angles C4'-P-C4' energy: -31.101
flat angles P-C4'-P energy: -16.978
tors. eta vs tors. theta energy: -34.281
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: 1, replica: 4
=====================================
Write number: 70
Temperature: 0.900000
Total energy: -580.105548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.105548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.197523 (E_RNA)
where:
Base-Base interactions energy: -425.958
where: short stacking energy: -170.789
Base-Backbone interact. energy: -0.224
local terms energy: -154.619123
where:
bonds (distance) C4'-P energy: -23.124
bonds (distance) P-C4' energy: -29.066
flat angles C4'-P-C4' energy: -30.200
flat angles P-C4'-P energy: -22.808
tors. eta vs tors. theta energy: -49.421
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 70
Temperature: 0.950000
Total energy: -578.240744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.240744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.345901 (E_RNA)
where:
Base-Base interactions energy: -421.734
where: short stacking energy: -169.662
Base-Backbone interact. energy: -0.015
local terms energy: -156.597009
where:
bonds (distance) C4'-P energy: -26.887
bonds (distance) P-C4' energy: -23.548
flat angles C4'-P-C4' energy: -31.384
flat angles P-C4'-P energy: -25.609
tors. eta vs tors. theta energy: -49.170
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 70
Temperature: 1.000000
Total energy: -576.786856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.786856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.841310 (E_RNA)
where:
Base-Base interactions energy: -415.321
where: short stacking energy: -168.537
Base-Backbone interact. energy: -0.046
local terms energy: -161.474019
where:
bonds (distance) C4'-P energy: -21.682
bonds (distance) P-C4' energy: -30.566
flat angles C4'-P-C4' energy: -35.618
flat angles P-C4'-P energy: -24.368
tors. eta vs tors. theta energy: -49.240
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 70
Temperature: 1.050000
Total energy: -573.116564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.116564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.796984 (E_RNA)
where:
Base-Base interactions energy: -418.108
where: short stacking energy: -168.935
Base-Backbone interact. energy: -0.213
local terms energy: -155.475243
where:
bonds (distance) C4'-P energy: -21.787
bonds (distance) P-C4' energy: -30.730
flat angles C4'-P-C4' energy: -28.891
flat angles P-C4'-P energy: -24.699
tors. eta vs tors. theta energy: -49.368
Dist. restrs. and SS energy: 0.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 70
Temperature: 1.100000
Total energy: -545.209288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.209288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.560766 (E_RNA)
where:
Base-Base interactions energy: -400.457
where: short stacking energy: -157.833
Base-Backbone interact. energy: -0.077
local terms energy: -145.026427
where:
bonds (distance) C4'-P energy: -27.492
bonds (distance) P-C4' energy: -20.501
flat angles C4'-P-C4' energy: -28.229
flat angles P-C4'-P energy: -26.289
tors. eta vs tors. theta energy: -42.515
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 70
Temperature: 1.150000
Total energy: -555.203050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.203050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.355824 (E_RNA)
where:
Base-Base interactions energy: -415.720
where: short stacking energy: -166.872
Base-Backbone interact. energy: -0.167
local terms energy: -139.468276
where:
bonds (distance) C4'-P energy: -17.294
bonds (distance) P-C4' energy: -21.525
flat angles C4'-P-C4' energy: -31.556
flat angles P-C4'-P energy: -23.315
tors. eta vs tors. theta energy: -45.779
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 70
Temperature: 1.200000
Total energy: -536.772066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.772066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.356927 (E_RNA)
where:
Base-Base interactions energy: -398.571
where: short stacking energy: -156.586
Base-Backbone interact. energy: -0.405
local terms energy: -138.381426
where:
bonds (distance) C4'-P energy: -18.481
bonds (distance) P-C4' energy: -22.006
flat angles C4'-P-C4' energy: -27.465
flat angles P-C4'-P energy: -22.566
tors. eta vs tors. theta energy: -47.864
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: 8, replica: 5
=====================================
Write number: 70
Temperature: 1.250000
Total energy: -542.627280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.627280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.398764 (E_RNA)
where:
Base-Base interactions energy: -397.428
where: short stacking energy: -149.531
Base-Backbone interact. energy: -0.122
local terms energy: -145.848610
where:
bonds (distance) C4'-P energy: -30.136
bonds (distance) P-C4' energy: -24.190
flat angles C4'-P-C4' energy: -26.487
flat angles P-C4'-P energy: -18.749
tors. eta vs tors. theta energy: -46.287
Dist. restrs. and SS energy: 0.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 70
Temperature: 1.300000
Total energy: -460.226110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.226110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.083766 (E_RNA)
where:
Base-Base interactions energy: -340.251
where: short stacking energy: -135.574
Base-Backbone interact. energy: 1.310
local terms energy: -124.142657
where:
bonds (distance) C4'-P energy: -16.859
bonds (distance) P-C4' energy: -24.877
flat angles C4'-P-C4' energy: -26.933
flat angles P-C4'-P energy: -19.640
tors. eta vs tors. theta energy: -35.834
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: 10, replica: 8
=====================================
Write number: 70
Temperature: 1.350000
Total energy: -467.595714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.595714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.677273 (E_RNA)
where:
Base-Base interactions energy: -342.257
where: short stacking energy: -123.577
Base-Backbone interact. energy: -0.205
local terms energy: -126.215101
where:
bonds (distance) C4'-P energy: -14.846
bonds (distance) P-C4' energy: -22.362
flat angles C4'-P-C4' energy: -33.584
flat angles P-C4'-P energy: -23.117
tors. eta vs tors. theta energy: -32.307
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: 1, replica: 4
=====================================
Write number: 71
Temperature: 0.900000
Total energy: -572.071180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.071180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.369898 (E_RNA)
where:
Base-Base interactions energy: -414.451
where: short stacking energy: -166.747
Base-Backbone interact. energy: -0.058
local terms energy: -158.677041
where:
bonds (distance) C4'-P energy: -30.276
bonds (distance) P-C4' energy: -27.000
flat angles C4'-P-C4' energy: -31.694
flat angles P-C4'-P energy: -23.626
tors. eta vs tors. theta energy: -46.081
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.816 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 71
Temperature: 0.950000
Total energy: -587.943083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.943083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.255290 (E_RNA)
where:
Base-Base interactions energy: -426.856
where: short stacking energy: -165.780
Base-Backbone interact. energy: -0.005
local terms energy: -161.394534
where:
bonds (distance) C4'-P energy: -29.361
bonds (distance) P-C4' energy: -28.347
flat angles C4'-P-C4' energy: -29.831
flat angles P-C4'-P energy: -26.590
tors. eta vs tors. theta energy: -47.266
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: 3
=====================================
Write number: 71
Temperature: 1.000000
Total energy: -580.887094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.887094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.024029 (E_RNA)
where:
Base-Base interactions energy: -418.962
where: short stacking energy: -162.815
Base-Backbone interact. energy: -0.002
local terms energy: -162.060671
where:
bonds (distance) C4'-P energy: -29.282
bonds (distance) P-C4' energy: -29.322
flat angles C4'-P-C4' energy: -30.125
flat angles P-C4'-P energy: -22.819
tors. eta vs tors. theta energy: -50.512
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: 1
=====================================
Write number: 71
Temperature: 1.050000
Total energy: -580.856962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.856962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.013438 (E_RNA)
where:
Base-Base interactions energy: -425.421
where: short stacking energy: -167.425
Base-Backbone interact. energy: -0.575
local terms energy: -155.016819
where:
bonds (distance) C4'-P energy: -24.526
bonds (distance) P-C4' energy: -19.809
flat angles C4'-P-C4' energy: -34.036
flat angles P-C4'-P energy: -27.445
tors. eta vs tors. theta energy: -49.202
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: 71
Temperature: 1.100000
Total energy: -558.151501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.151501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.217514 (E_RNA)
where:
Base-Base interactions energy: -409.388
where: short stacking energy: -158.826
Base-Backbone interact. energy: -0.025
local terms energy: -148.803759
where:
bonds (distance) C4'-P energy: -27.829
bonds (distance) P-C4' energy: -24.298
flat angles C4'-P-C4' energy: -28.075
flat angles P-C4'-P energy: -23.952
tors. eta vs tors. theta energy: -44.650
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: 71
Temperature: 1.150000
Total energy: -548.436601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.436601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.676745 (E_RNA)
where:
Base-Base interactions energy: -406.456
where: short stacking energy: -161.409
Base-Backbone interact. energy: -0.535
local terms energy: -141.685239
where:
bonds (distance) C4'-P energy: -22.108
bonds (distance) P-C4' energy: -26.540
flat angles C4'-P-C4' energy: -28.556
flat angles P-C4'-P energy: -17.546
tors. eta vs tors. theta energy: -46.936
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: 2
=====================================
Write number: 71
Temperature: 1.200000
Total energy: -545.381538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.381538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.675922 (E_RNA)
where:
Base-Base interactions energy: -406.544
where: short stacking energy: -157.336
Base-Backbone interact. energy: -0.002
local terms energy: -139.130104
where:
bonds (distance) C4'-P energy: -13.631
bonds (distance) P-C4' energy: -21.819
flat angles C4'-P-C4' energy: -31.447
flat angles P-C4'-P energy: -25.264
tors. eta vs tors. theta energy: -46.969
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 71
Temperature: 1.250000
Total energy: -548.862271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.862271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.567175 (E_RNA)
where:
Base-Base interactions energy: -395.752
where: short stacking energy: -158.681
Base-Backbone interact. energy: -0.173
local terms energy: -154.410288
where:
bonds (distance) C4'-P energy: -24.223
bonds (distance) P-C4' energy: -23.548
flat angles C4'-P-C4' energy: -31.871
flat angles P-C4'-P energy: -27.833
tors. eta vs tors. theta energy: -46.936
Dist. restrs. and SS energy: 0.705 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.768 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 71
Temperature: 1.300000
Total energy: -446.435326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.435326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.706753 (E_RNA)
where:
Base-Base interactions energy: -330.498
where: short stacking energy: -122.959
Base-Backbone interact. energy: -0.798
local terms energy: -117.410662
where:
bonds (distance) C4'-P energy: -13.475
bonds (distance) P-C4' energy: -22.936
flat angles C4'-P-C4' energy: -26.817
flat angles P-C4'-P energy: -18.028
tors. eta vs tors. theta energy: -36.155
Dist. restrs. and SS energy: 2.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 71
Temperature: 1.350000
Total energy: -476.286528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.286528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.869411 (E_RNA)
where:
Base-Base interactions energy: -359.236
where: short stacking energy: -135.669
Base-Backbone interact. energy: 2.786
local terms energy: -120.419328
where:
bonds (distance) C4'-P energy: -19.272
bonds (distance) P-C4' energy: -26.892
flat angles C4'-P-C4' energy: -24.368
flat angles P-C4'-P energy: -15.931
tors. eta vs tors. theta energy: -33.957
Dist. restrs. and SS energy: 0.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 72
Temperature: 0.900000
Total energy: -591.091973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.091973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.215962 (E_RNA)
where:
Base-Base interactions energy: -422.578
where: short stacking energy: -164.835
Base-Backbone interact. energy: -0.127
local terms energy: -168.510490
where:
bonds (distance) C4'-P energy: -29.194
bonds (distance) P-C4' energy: -32.756
flat angles C4'-P-C4' energy: -33.612
flat angles P-C4'-P energy: -23.894
tors. eta vs tors. theta energy: -49.054
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: 72
Temperature: 0.950000
Total energy: -575.470241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.470241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.797937 (E_RNA)
where:
Base-Base interactions energy: -412.224
where: short stacking energy: -163.326
Base-Backbone interact. energy: -0.088
local terms energy: -163.882880
where:
bonds (distance) C4'-P energy: -27.559
bonds (distance) P-C4' energy: -33.771
flat angles C4'-P-C4' energy: -33.476
flat angles P-C4'-P energy: -20.772
tors. eta vs tors. theta energy: -48.305
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 72
Temperature: 1.000000
Total energy: -579.233140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.233140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.600749 (E_RNA)
where:
Base-Base interactions energy: -416.440
where: short stacking energy: -166.026
Base-Backbone interact. energy: -0.286
local terms energy: -162.875400
where:
bonds (distance) C4'-P energy: -28.490
bonds (distance) P-C4' energy: -30.960
flat angles C4'-P-C4' energy: -30.027
flat angles P-C4'-P energy: -24.650
tors. eta vs tors. theta energy: -48.749
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: 4, replica: 3
=====================================
Write number: 72
Temperature: 1.050000
Total energy: -554.854727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.854727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.055357 (E_RNA)
where:
Base-Base interactions energy: -417.702
where: short stacking energy: -166.401
Base-Backbone interact. energy: -0.028
local terms energy: -137.325866
where:
bonds (distance) C4'-P energy: -21.064
bonds (distance) P-C4' energy: -25.783
flat angles C4'-P-C4' energy: -26.671
flat angles P-C4'-P energy: -20.454
tors. eta vs tors. theta energy: -43.353
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 72
Temperature: 1.100000
Total energy: -545.418716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.418716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.508116 (E_RNA)
where:
Base-Base interactions energy: -408.081
where: short stacking energy: -160.992
Base-Backbone interact. energy: -0.002
local terms energy: -140.117508
where:
bonds (distance) C4'-P energy: -19.239
bonds (distance) P-C4' energy: -26.363
flat angles C4'-P-C4' energy: -32.418
flat angles P-C4'-P energy: -14.194
tors. eta vs tors. theta energy: -47.903
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.692 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 72
Temperature: 1.150000
Total energy: -566.028680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.028680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.086959 (E_RNA)
where:
Base-Base interactions energy: -406.322
where: short stacking energy: -162.984
Base-Backbone interact. energy: -0.005
local terms energy: -159.760498
where:
bonds (distance) C4'-P energy: -26.459
bonds (distance) P-C4' energy: -30.186
flat angles C4'-P-C4' energy: -28.041
flat angles P-C4'-P energy: -26.108
tors. eta vs tors. theta energy: -48.966
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: 7, replica: 2
=====================================
Write number: 72
Temperature: 1.200000
Total energy: -562.511611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.511611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.822494 (E_RNA)
where:
Base-Base interactions energy: -416.021
where: short stacking energy: -164.451
Base-Backbone interact. energy: -0.002
local terms energy: -146.799836
where:
bonds (distance) C4'-P energy: -26.114
bonds (distance) P-C4' energy: -21.844
flat angles C4'-P-C4' energy: -28.503
flat angles P-C4'-P energy: -22.452
tors. eta vs tors. theta energy: -47.888
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 72
Temperature: 1.250000
Total energy: -536.280364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.280364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.695305 (E_RNA)
where:
Base-Base interactions energy: -393.069
where: short stacking energy: -154.563
Base-Backbone interact. energy: -0.216
local terms energy: -143.409920
where:
bonds (distance) C4'-P energy: -20.091
bonds (distance) P-C4' energy: -32.062
flat angles C4'-P-C4' energy: -30.155
flat angles P-C4'-P energy: -18.739
tors. eta vs tors. theta energy: -42.364
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: 9, replica: 8
=====================================
Write number: 72
Temperature: 1.300000
Total energy: -459.494366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.494366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.334392 (E_RNA)
where:
Base-Base interactions energy: -345.714
where: short stacking energy: -127.344
Base-Backbone interact. energy: 3.537
local terms energy: -118.156970
where:
bonds (distance) C4'-P energy: -16.651
bonds (distance) P-C4' energy: -18.666
flat angles C4'-P-C4' energy: -28.601
flat angles P-C4'-P energy: -19.756
tors. eta vs tors. theta energy: -34.483
Dist. restrs. and SS energy: 0.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 72
Temperature: 1.350000
Total energy: -456.999914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.999914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.268600 (E_RNA)
where:
Base-Base interactions energy: -336.752
where: short stacking energy: -126.524
Base-Backbone interact. energy: 0.243
local terms energy: -121.759314
where:
bonds (distance) C4'-P energy: -25.342
bonds (distance) P-C4' energy: -29.314
flat angles C4'-P-C4' energy: -27.444
flat angles P-C4'-P energy: -10.432
tors. eta vs tors. theta energy: -29.227
Dist. restrs. and SS energy: 1.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 73
Temperature: 0.900000
Total energy: -596.776329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.776329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.856595 (E_RNA)
where:
Base-Base interactions energy: -433.247
where: short stacking energy: -169.746
Base-Backbone interact. energy: -0.123
local terms energy: -164.052680
where:
bonds (distance) C4'-P energy: -30.822
bonds (distance) P-C4' energy: -29.548
flat angles C4'-P-C4' energy: -32.720
flat angles P-C4'-P energy: -23.575
tors. eta vs tors. theta energy: -47.388
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 73
Temperature: 0.950000
Total energy: -586.557397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.557397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.834752 (E_RNA)
where:
Base-Base interactions energy: -425.013
where: short stacking energy: -171.300
Base-Backbone interact. energy: -0.001
local terms energy: -161.821070
where:
bonds (distance) C4'-P energy: -27.030
bonds (distance) P-C4' energy: -25.790
flat angles C4'-P-C4' energy: -35.003
flat angles P-C4'-P energy: -22.747
tors. eta vs tors. theta energy: -51.251
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 73
Temperature: 1.000000
Total energy: -573.147891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.147891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.360691 (E_RNA)
where:
Base-Base interactions energy: -413.991
where: short stacking energy: -166.704
Base-Backbone interact. energy: -0.001
local terms energy: -161.019396
where:
bonds (distance) C4'-P energy: -29.585
bonds (distance) P-C4' energy: -29.033
flat angles C4'-P-C4' energy: -31.046
flat angles P-C4'-P energy: -22.647
tors. eta vs tors. theta energy: -48.708
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.650 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 73
Temperature: 1.050000
Total energy: -553.168896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.168896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.311844 (E_RNA)
where:
Base-Base interactions energy: -409.974
where: short stacking energy: -161.989
Base-Backbone interact. energy: -0.003
local terms energy: -146.504156
where:
bonds (distance) C4'-P energy: -26.023
bonds (distance) P-C4' energy: -26.064
flat angles C4'-P-C4' energy: -28.959
flat angles P-C4'-P energy: -19.598
tors. eta vs tors. theta energy: -45.860
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.169 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 73
Temperature: 1.100000
Total energy: -546.653481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.653481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.017558 (E_RNA)
where:
Base-Base interactions energy: -404.000
where: short stacking energy: -159.646
Base-Backbone interact. energy: -0.121
local terms energy: -142.897231
where:
bonds (distance) C4'-P energy: -22.827
bonds (distance) P-C4' energy: -21.841
flat angles C4'-P-C4' energy: -31.416
flat angles P-C4'-P energy: -23.698
tors. eta vs tors. theta energy: -43.116
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: 6, replica: 9
=====================================
Write number: 73
Temperature: 1.150000
Total energy: -558.258886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.258886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.451012 (E_RNA)
where:
Base-Base interactions energy: -404.739
where: short stacking energy: -157.960
Base-Backbone interact. energy: -0.006
local terms energy: -153.863426
where:
bonds (distance) C4'-P energy: -26.977
bonds (distance) P-C4' energy: -27.240
flat angles C4'-P-C4' energy: -29.063
flat angles P-C4'-P energy: -21.806
tors. eta vs tors. theta energy: -48.778
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 73
Temperature: 1.200000
Total energy: -552.200529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.200529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.544770 (E_RNA)
where:
Base-Base interactions energy: -400.826
where: short stacking energy: -157.384
Base-Backbone interact. energy: -0.042
local terms energy: -151.676475
where:
bonds (distance) C4'-P energy: -18.596
bonds (distance) P-C4' energy: -30.541
flat angles C4'-P-C4' energy: -34.144
flat angles P-C4'-P energy: -20.152
tors. eta vs tors. theta energy: -48.243
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: 5
=====================================
Write number: 73
Temperature: 1.250000
Total energy: -536.631215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.631215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.201175 (E_RNA)
where:
Base-Base interactions energy: -385.426
where: short stacking energy: -147.622
Base-Backbone interact. energy: 0.122
local terms energy: -151.897114
where:
bonds (distance) C4'-P energy: -28.567
bonds (distance) P-C4' energy: -30.379
flat angles C4'-P-C4' energy: -25.007
flat angles P-C4'-P energy: -21.847
tors. eta vs tors. theta energy: -46.098
Dist. restrs. and SS energy: 0.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 73
Temperature: 1.300000
Total energy: -467.103321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.103321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.780624 (E_RNA)
where:
Base-Base interactions energy: -348.471
where: short stacking energy: -139.467
Base-Backbone interact. energy: 2.676
local terms energy: -121.985582
where:
bonds (distance) C4'-P energy: -14.195
bonds (distance) P-C4' energy: -28.709
flat angles C4'-P-C4' energy: -25.630
flat angles P-C4'-P energy: -21.174
tors. eta vs tors. theta energy: -32.278
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: 10, replica: 10
=====================================
Write number: 73
Temperature: 1.350000
Total energy: -425.564315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.564315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.002376 (E_RNA)
where:
Base-Base interactions energy: -309.020
where: short stacking energy: -111.945
Base-Backbone interact. energy: -0.297
local terms energy: -122.686084
where:
bonds (distance) C4'-P energy: -19.979
bonds (distance) P-C4' energy: -23.740
flat angles C4'-P-C4' energy: -25.696
flat angles P-C4'-P energy: -19.568
tors. eta vs tors. theta energy: -33.703
Dist. restrs. and SS energy: 6.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 74
Temperature: 0.900000
Total energy: -595.232016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.232016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.596719 (E_RNA)
where:
Base-Base interactions energy: -426.021
where: short stacking energy: -170.977
Base-Backbone interact. energy: -0.000
local terms energy: -169.651287
where:
bonds (distance) C4'-P energy: -29.637
bonds (distance) P-C4' energy: -26.134
flat angles C4'-P-C4' energy: -35.312
flat angles P-C4'-P energy: -26.835
tors. eta vs tors. theta energy: -51.734
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 74
Temperature: 0.950000
Total energy: -579.982829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.982829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.272174 (E_RNA)
where:
Base-Base interactions energy: -417.752
where: short stacking energy: -168.760
Base-Backbone interact. energy: -0.024
local terms energy: -162.661188
where:
bonds (distance) C4'-P energy: -22.910
bonds (distance) P-C4' energy: -29.379
flat angles C4'-P-C4' energy: -36.249
flat angles P-C4'-P energy: -25.591
tors. eta vs tors. theta energy: -48.532
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 74
Temperature: 1.000000
Total energy: -572.651616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.651616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.916079 (E_RNA)
where:
Base-Base interactions energy: -415.458
where: short stacking energy: -164.724
Base-Backbone interact. energy: -0.008
local terms energy: -157.804091
where:
bonds (distance) C4'-P energy: -29.183
bonds (distance) P-C4' energy: -26.792
flat angles C4'-P-C4' energy: -32.801
flat angles P-C4'-P energy: -20.391
tors. eta vs tors. theta energy: -48.636
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 74
Temperature: 1.050000
Total energy: -569.115913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.115913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.271892 (E_RNA)
where:
Base-Base interactions energy: -415.745
where: short stacking energy: -168.205
Base-Backbone interact. energy: -0.038
local terms energy: -153.489348
where:
bonds (distance) C4'-P energy: -27.845
bonds (distance) P-C4' energy: -23.070
flat angles C4'-P-C4' energy: -30.175
flat angles P-C4'-P energy: -22.779
tors. eta vs tors. theta energy: -49.620
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 74
Temperature: 1.100000
Total energy: -557.249102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.249102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.333063 (E_RNA)
where:
Base-Base interactions energy: -406.069
where: short stacking energy: -160.583
Base-Backbone interact. energy: -0.031
local terms energy: -151.233107
where:
bonds (distance) C4'-P energy: -20.688
bonds (distance) P-C4' energy: -31.039
flat angles C4'-P-C4' energy: -27.640
flat angles P-C4'-P energy: -24.983
tors. eta vs tors. theta energy: -46.883
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: 9
=====================================
Write number: 74
Temperature: 1.150000
Total energy: -557.314308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.314308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.522490 (E_RNA)
where:
Base-Base interactions energy: -408.269
where: short stacking energy: -156.991
Base-Backbone interact. energy: -0.029
local terms energy: -149.224364
where:
bonds (distance) C4'-P energy: -21.611
bonds (distance) P-C4' energy: -27.630
flat angles C4'-P-C4' energy: -31.775
flat angles P-C4'-P energy: -23.460
tors. eta vs tors. theta energy: -44.748
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: 2
=====================================
Write number: 74
Temperature: 1.200000
Total energy: -540.708381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.708381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.817853 (E_RNA)
where:
Base-Base interactions energy: -398.262
where: short stacking energy: -151.502
Base-Backbone interact. energy: -0.731
local terms energy: -141.824244
where:
bonds (distance) C4'-P energy: -23.211
bonds (distance) P-C4' energy: -26.046
flat angles C4'-P-C4' energy: -29.054
flat angles P-C4'-P energy: -20.525
tors. eta vs tors. theta energy: -42.988
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 74
Temperature: 1.250000
Total energy: -527.669740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.669740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.947521 (E_RNA)
where:
Base-Base interactions energy: -382.793
where: short stacking energy: -144.827
Base-Backbone interact. energy: -0.006
local terms energy: -145.620649
where:
bonds (distance) C4'-P energy: -23.195
bonds (distance) P-C4' energy: -29.002
flat angles C4'-P-C4' energy: -30.109
flat angles P-C4'-P energy: -21.252
tors. eta vs tors. theta energy: -42.063
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 74
Temperature: 1.300000
Total energy: -474.725511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.725511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.693175 (E_RNA)
where:
Base-Base interactions energy: -352.265
where: short stacking energy: -126.569
Base-Backbone interact. energy: -0.767
local terms energy: -122.661263
where:
bonds (distance) C4'-P energy: -23.639
bonds (distance) P-C4' energy: -24.193
flat angles C4'-P-C4' energy: -24.475
flat angles P-C4'-P energy: -18.708
tors. eta vs tors. theta energy: -31.647
Dist. restrs. and SS energy: 0.968 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 74
Temperature: 1.350000
Total energy: -430.442531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.442531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.418573 (E_RNA)
where:
Base-Base interactions energy: -330.728
where: short stacking energy: -123.449
Base-Backbone interact. energy: -1.260
local terms energy: -105.430286
where:
bonds (distance) C4'-P energy: -14.929
bonds (distance) P-C4' energy: -24.031
flat angles C4'-P-C4' energy: -30.043
flat angles P-C4'-P energy: -6.203
tors. eta vs tors. theta energy: -30.224
Dist. restrs. and SS energy: 6.976 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 75
Temperature: 0.900000
Total energy: -595.806219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.806219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.053093 (E_RNA)
where:
Base-Base interactions energy: -431.942
where: short stacking energy: -174.092
Base-Backbone interact. energy: -0.004
local terms energy: -164.107113
where:
bonds (distance) C4'-P energy: -30.562
bonds (distance) P-C4' energy: -25.725
flat angles C4'-P-C4' energy: -31.890
flat angles P-C4'-P energy: -26.904
tors. eta vs tors. theta energy: -49.026
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: 75
Temperature: 0.950000
Total energy: -569.239464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.239464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.394152 (E_RNA)
where:
Base-Base interactions energy: -419.141
where: short stacking energy: -171.933
Base-Backbone interact. energy: -0.141
local terms energy: -150.112280
where:
bonds (distance) C4'-P energy: -26.424
bonds (distance) P-C4' energy: -23.474
flat angles C4'-P-C4' energy: -30.498
flat angles P-C4'-P energy: -24.101
tors. eta vs tors. theta energy: -45.616
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: 1
=====================================
Write number: 75
Temperature: 1.000000
Total energy: -579.518989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.518989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.713596 (E_RNA)
where:
Base-Base interactions energy: -420.656
where: short stacking energy: -167.379
Base-Backbone interact. energy: -0.044
local terms energy: -159.013986
where:
bonds (distance) C4'-P energy: -27.641
bonds (distance) P-C4' energy: -24.241
flat angles C4'-P-C4' energy: -31.828
flat angles P-C4'-P energy: -24.752
tors. eta vs tors. theta energy: -50.551
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 75
Temperature: 1.050000
Total energy: -574.683697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.683697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.751983 (E_RNA)
where:
Base-Base interactions energy: -417.885
where: short stacking energy: -170.559
Base-Backbone interact. energy: -0.003
local terms energy: -156.863726
where:
bonds (distance) C4'-P energy: -24.445
bonds (distance) P-C4' energy: -28.461
flat angles C4'-P-C4' energy: -29.797
flat angles P-C4'-P energy: -24.154
tors. eta vs tors. theta energy: -50.007
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 75
Temperature: 1.100000
Total energy: -561.214889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.214889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.643376 (E_RNA)
where:
Base-Base interactions energy: -410.841
where: short stacking energy: -163.503
Base-Backbone interact. energy: -0.244
local terms energy: -150.558699
where:
bonds (distance) C4'-P energy: -21.952
bonds (distance) P-C4' energy: -30.301
flat angles C4'-P-C4' energy: -30.126
flat angles P-C4'-P energy: -22.527
tors. eta vs tors. theta energy: -45.652
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 75
Temperature: 1.150000
Total energy: -571.629674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.629674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.814632 (E_RNA)
where:
Base-Base interactions energy: -418.013
where: short stacking energy: -167.521
Base-Backbone interact. energy: -0.001
local terms energy: -153.800724
where:
bonds (distance) C4'-P energy: -20.479
bonds (distance) P-C4' energy: -28.556
flat angles C4'-P-C4' energy: -30.658
flat angles P-C4'-P energy: -26.040
tors. eta vs tors. theta energy: -48.067
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: 9
=====================================
Write number: 75
Temperature: 1.200000
Total energy: -554.441430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.441430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.935200 (E_RNA)
where:
Base-Base interactions energy: -399.259
where: short stacking energy: -159.853
Base-Backbone interact. energy: -0.006
local terms energy: -158.405827
where:
bonds (distance) C4'-P energy: -26.081
bonds (distance) P-C4' energy: -31.141
flat angles C4'-P-C4' energy: -31.496
flat angles P-C4'-P energy: -22.813
tors. eta vs tors. theta energy: -46.876
Dist. restrs. and SS energy: 0.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.736 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 75
Temperature: 1.250000
Total energy: -496.100729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.100729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.853770 (E_RNA)
where:
Base-Base interactions energy: -367.339
where: short stacking energy: -143.699
Base-Backbone interact. energy: 0.823
local terms energy: -130.338636
where:
bonds (distance) C4'-P energy: -21.784
bonds (distance) P-C4' energy: -28.151
flat angles C4'-P-C4' energy: -31.446
flat angles P-C4'-P energy: -13.179
tors. eta vs tors. theta energy: -35.779
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: 9, replica: 5
=====================================
Write number: 75
Temperature: 1.300000
Total energy: -529.512362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.512362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.751230 (E_RNA)
where:
Base-Base interactions energy: -390.636
where: short stacking energy: -150.672
Base-Backbone interact. energy: -0.954
local terms energy: -138.161121
where:
bonds (distance) C4'-P energy: -19.040
bonds (distance) P-C4' energy: -29.033
flat angles C4'-P-C4' energy: -25.401
flat angles P-C4'-P energy: -20.030
tors. eta vs tors. theta energy: -44.657
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: 10
=====================================
Write number: 75
Temperature: 1.350000
Total energy: -434.235356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.235356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.629635 (E_RNA)
where:
Base-Base interactions energy: -331.558
where: short stacking energy: -119.752
Base-Backbone interact. energy: -0.115
local terms energy: -105.956399
where:
bonds (distance) C4'-P energy: -10.045
bonds (distance) P-C4' energy: -19.484
flat angles C4'-P-C4' energy: -28.637
flat angles P-C4'-P energy: -20.892
tors. eta vs tors. theta energy: -26.898
Dist. restrs. and SS energy: 3.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 76
Temperature: 0.900000
Total energy: -585.250090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.250090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.278325 (E_RNA)
where:
Base-Base interactions energy: -423.160
where: short stacking energy: -165.622
Base-Backbone interact. energy: -0.696
local terms energy: -161.422188
where:
bonds (distance) C4'-P energy: -27.126
bonds (distance) P-C4' energy: -25.171
flat angles C4'-P-C4' energy: -34.765
flat angles P-C4'-P energy: -24.379
tors. eta vs tors. theta energy: -49.981
Dist. restrs. and SS energy: 0.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 76
Temperature: 0.950000
Total energy: -573.986075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.986075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.190392 (E_RNA)
where:
Base-Base interactions energy: -420.796
where: short stacking energy: -167.373
Base-Backbone interact. energy: -0.127
local terms energy: -154.598888
where:
bonds (distance) C4'-P energy: -27.142
bonds (distance) P-C4' energy: -23.053
flat angles C4'-P-C4' energy: -29.601
flat angles P-C4'-P energy: -25.087
tors. eta vs tors. theta energy: -49.716
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.331 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 76
Temperature: 1.000000
Total energy: -574.043241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.043241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.140864 (E_RNA)
where:
Base-Base interactions energy: -422.026
where: short stacking energy: -158.734
Base-Backbone interact. energy: -0.364
local terms energy: -151.750931
where:
bonds (distance) C4'-P energy: -28.151
bonds (distance) P-C4' energy: -25.449
flat angles C4'-P-C4' energy: -31.017
flat angles P-C4'-P energy: -23.475
tors. eta vs tors. theta energy: -43.659
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 76
Temperature: 1.050000
Total energy: -566.373794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.373794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.876427 (E_RNA)
where:
Base-Base interactions energy: -416.896
where: short stacking energy: -164.052
Base-Backbone interact. energy: -0.629
local terms energy: -149.351282
where:
bonds (distance) C4'-P energy: -24.107
bonds (distance) P-C4' energy: -24.736
flat angles C4'-P-C4' energy: -29.769
flat angles P-C4'-P energy: -20.338
tors. eta vs tors. theta energy: -50.402
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: 4
=====================================
Write number: 76
Temperature: 1.100000
Total energy: -561.226058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.226058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.516222 (E_RNA)
where:
Base-Base interactions energy: -401.319
where: short stacking energy: -161.699
Base-Backbone interact. energy: -0.211
local terms energy: -160.274851
where:
bonds (distance) C4'-P energy: -29.696
bonds (distance) P-C4' energy: -30.717
flat angles C4'-P-C4' energy: -26.630
flat angles P-C4'-P energy: -24.483
tors. eta vs tors. theta energy: -48.750
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 76
Temperature: 1.150000
Total energy: -560.116263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.116263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.523701 (E_RNA)
where:
Base-Base interactions energy: -407.716
where: short stacking energy: -156.978
Base-Backbone interact. energy: -0.045
local terms energy: -152.762485
where:
bonds (distance) C4'-P energy: -24.412
bonds (distance) P-C4' energy: -24.417
flat angles C4'-P-C4' energy: -31.693
flat angles P-C4'-P energy: -23.839
tors. eta vs tors. theta energy: -48.403
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 76
Temperature: 1.200000
Total energy: -507.407439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.407439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.079390 (E_RNA)
where:
Base-Base interactions energy: -366.143
where: short stacking energy: -139.492
Base-Backbone interact. energy: -0.790
local terms energy: -141.146865
where:
bonds (distance) C4'-P energy: -29.895
bonds (distance) P-C4' energy: -24.940
flat angles C4'-P-C4' energy: -29.347
flat angles P-C4'-P energy: -21.291
tors. eta vs tors. theta energy: -35.674
Dist. restrs. and SS energy: 0.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 76
Temperature: 1.250000
Total energy: -537.684561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.684561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.816535 (E_RNA)
where:
Base-Base interactions energy: -399.609
where: short stacking energy: -157.215
Base-Backbone interact. energy: -0.012
local terms energy: -138.195712
where:
bonds (distance) C4'-P energy: -26.048
bonds (distance) P-C4' energy: -20.339
flat angles C4'-P-C4' energy: -26.243
flat angles P-C4'-P energy: -19.826
tors. eta vs tors. theta energy: -45.739
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: 9, replica: 5
=====================================
Write number: 76
Temperature: 1.300000
Total energy: -533.563703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.563703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.021084 (E_RNA)
where:
Base-Base interactions energy: -391.274
where: short stacking energy: -154.280
Base-Backbone interact. energy: -0.006
local terms energy: -143.350365
where:
bonds (distance) C4'-P energy: -17.822
bonds (distance) P-C4' energy: -27.828
flat angles C4'-P-C4' energy: -30.683
flat angles P-C4'-P energy: -20.569
tors. eta vs tors. theta energy: -46.448
Dist. restrs. and SS energy: 0.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 76
Temperature: 1.350000
Total energy: -445.457711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.457711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.962981 (E_RNA)
where:
Base-Base interactions energy: -317.368
where: short stacking energy: -119.804
Base-Backbone interact. energy: -0.077
local terms energy: -131.517626
where:
bonds (distance) C4'-P energy: -19.563
bonds (distance) P-C4' energy: -28.078
flat angles C4'-P-C4' energy: -26.930
flat angles P-C4'-P energy: -21.596
tors. eta vs tors. theta energy: -35.351
Dist. restrs. and SS energy: 3.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 77
Temperature: 0.900000
Total energy: -587.833277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.833277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.071712 (E_RNA)
where:
Base-Base interactions energy: -421.939
where: short stacking energy: -165.357
Base-Backbone interact. energy: -0.022
local terms energy: -166.110884
where:
bonds (distance) C4'-P energy: -28.154
bonds (distance) P-C4' energy: -32.303
flat angles C4'-P-C4' energy: -33.672
flat angles P-C4'-P energy: -21.591
tors. eta vs tors. theta energy: -50.391
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: 77
Temperature: 0.950000
Total energy: -574.186709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.186709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.594564 (E_RNA)
where:
Base-Base interactions energy: -415.078
where: short stacking energy: -166.422
Base-Backbone interact. energy: -0.002
local terms energy: -160.172807
where:
bonds (distance) C4'-P energy: -27.716
bonds (distance) P-C4' energy: -27.157
flat angles C4'-P-C4' energy: -33.557
flat angles P-C4'-P energy: -26.454
tors. eta vs tors. theta energy: -45.289
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.658 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 77
Temperature: 1.000000
Total energy: -581.784836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.784836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.903105 (E_RNA)
where:
Base-Base interactions energy: -423.851
where: short stacking energy: -169.165
Base-Backbone interact. energy: -0.008
local terms energy: -158.043908
where:
bonds (distance) C4'-P energy: -22.698
bonds (distance) P-C4' energy: -24.052
flat angles C4'-P-C4' energy: -34.638
flat angles P-C4'-P energy: -26.724
tors. eta vs tors. theta energy: -49.931
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 77
Temperature: 1.050000
Total energy: -566.289139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.289139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.553345 (E_RNA)
where:
Base-Base interactions energy: -408.768
where: short stacking energy: -165.955
Base-Backbone interact. energy: -0.089
local terms energy: -157.788665
where:
bonds (distance) C4'-P energy: -30.970
bonds (distance) P-C4' energy: -25.672
flat angles C4'-P-C4' energy: -28.213
flat angles P-C4'-P energy: -25.813
tors. eta vs tors. theta energy: -47.122
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 77
Temperature: 1.100000
Total energy: -562.852170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.852170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.298068 (E_RNA)
where:
Base-Base interactions energy: -412.004
where: short stacking energy: -166.739
Base-Backbone interact. energy: -0.001
local terms energy: -151.293490
where:
bonds (distance) C4'-P energy: -27.841
bonds (distance) P-C4' energy: -23.998
flat angles C4'-P-C4' energy: -34.235
flat angles P-C4'-P energy: -19.474
tors. eta vs tors. theta energy: -45.746
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: 6, replica: 2
=====================================
Write number: 77
Temperature: 1.150000
Total energy: -554.082952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.082952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.104765 (E_RNA)
where:
Base-Base interactions energy: -407.529
where: short stacking energy: -157.588
Base-Backbone interact. energy: -0.002
local terms energy: -146.573746
where:
bonds (distance) C4'-P energy: -28.728
bonds (distance) P-C4' energy: -21.226
flat angles C4'-P-C4' energy: -27.657
flat angles P-C4'-P energy: -23.905
tors. eta vs tors. theta energy: -45.058
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: 7, replica: 8
=====================================
Write number: 77
Temperature: 1.200000
Total energy: -507.200219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.200219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.394784 (E_RNA)
where:
Base-Base interactions energy: -380.647
where: short stacking energy: -139.943
Base-Backbone interact. energy: 0.275
local terms energy: -128.022646
where:
bonds (distance) C4'-P energy: -21.709
bonds (distance) P-C4' energy: -23.533
flat angles C4'-P-C4' energy: -25.064
flat angles P-C4'-P energy: -19.988
tors. eta vs tors. theta energy: -37.728
Dist. restrs. and SS energy: 1.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 77
Temperature: 1.250000
Total energy: -547.490254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.490254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.377118 (E_RNA)
where:
Base-Base interactions energy: -396.145
where: short stacking energy: -155.594
Base-Backbone interact. energy: -0.000
local terms energy: -153.832086
where:
bonds (distance) C4'-P energy: -25.404
bonds (distance) P-C4' energy: -25.920
flat angles C4'-P-C4' energy: -32.359
flat angles P-C4'-P energy: -25.282
tors. eta vs tors. theta energy: -44.867
Dist. restrs. and SS energy: 0.887 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.600 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 77
Temperature: 1.300000
Total energy: -541.450708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.450708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.021875 (E_RNA)
where:
Base-Base interactions energy: -395.962
where: short stacking energy: -159.216
Base-Backbone interact. energy: -0.514
local terms energy: -145.545624
where:
bonds (distance) C4'-P energy: -16.277
bonds (distance) P-C4' energy: -25.490
flat angles C4'-P-C4' energy: -34.057
flat angles P-C4'-P energy: -21.315
tors. eta vs tors. theta energy: -48.407
Dist. restrs. and SS energy: 0.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 77
Temperature: 1.350000
Total energy: -432.759141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.759141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.112004 (E_RNA)
where:
Base-Base interactions energy: -330.734
where: short stacking energy: -121.603
Base-Backbone interact. energy: 0.338
local terms energy: -108.888139
where:
bonds (distance) C4'-P energy: -22.167
bonds (distance) P-C4' energy: -19.228
flat angles C4'-P-C4' energy: -23.251
flat angles P-C4'-P energy: -16.551
tors. eta vs tors. theta energy: -27.691
Dist. restrs. and SS energy: 3.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.172 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 78
Temperature: 0.900000
Total energy: -589.941791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.941791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.018128 (E_RNA)
where:
Base-Base interactions energy: -429.808
where: short stacking energy: -175.514
Base-Backbone interact. energy: -0.001
local terms energy: -160.208947
where:
bonds (distance) C4'-P energy: -27.269
bonds (distance) P-C4' energy: -22.309
flat angles C4'-P-C4' energy: -34.404
flat angles P-C4'-P energy: -25.360
tors. eta vs tors. theta energy: -50.867
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 78
Temperature: 0.950000
Total energy: -590.006102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.006102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.195217 (E_RNA)
where:
Base-Base interactions energy: -430.215
where: short stacking energy: -174.882
Base-Backbone interact. energy: -0.002
local terms energy: -160.312370
where:
bonds (distance) C4'-P energy: -23.174
bonds (distance) P-C4' energy: -31.729
flat angles C4'-P-C4' energy: -30.403
flat angles P-C4'-P energy: -25.925
tors. eta vs tors. theta energy: -49.082
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 78
Temperature: 1.000000
Total energy: -579.449441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.449441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.608262 (E_RNA)
where:
Base-Base interactions energy: -418.317
where: short stacking energy: -166.059
Base-Backbone interact. energy: -0.160
local terms energy: -161.131126
where:
bonds (distance) C4'-P energy: -26.390
bonds (distance) P-C4' energy: -30.665
flat angles C4'-P-C4' energy: -32.767
flat angles P-C4'-P energy: -22.438
tors. eta vs tors. theta energy: -48.871
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 78
Temperature: 1.050000
Total energy: -570.705165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.705165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.924740 (E_RNA)
where:
Base-Base interactions energy: -421.745
where: short stacking energy: -165.598
Base-Backbone interact. energy: -0.124
local terms energy: -149.055821
where:
bonds (distance) C4'-P energy: -24.724
bonds (distance) P-C4' energy: -28.380
flat angles C4'-P-C4' energy: -30.371
flat angles P-C4'-P energy: -19.605
tors. eta vs tors. theta energy: -45.977
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: 2
=====================================
Write number: 78
Temperature: 1.100000
Total energy: -558.528374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.528374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.018835 (E_RNA)
where:
Base-Base interactions energy: -409.887
where: short stacking energy: -165.652
Base-Backbone interact. energy: -0.745
local terms energy: -148.386211
where:
bonds (distance) C4'-P energy: -24.870
bonds (distance) P-C4' energy: -25.952
flat angles C4'-P-C4' energy: -32.073
flat angles P-C4'-P energy: -19.779
tors. eta vs tors. theta energy: -45.712
Dist. restrs. and SS energy: 0.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 78
Temperature: 1.150000
Total energy: -562.889037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.889037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.514207 (E_RNA)
where:
Base-Base interactions energy: -400.960
where: short stacking energy: -155.343
Base-Backbone interact. energy: -0.405
local terms energy: -162.149351
where:
bonds (distance) C4'-P energy: -29.303
bonds (distance) P-C4' energy: -25.152
flat angles C4'-P-C4' energy: -35.479
flat angles P-C4'-P energy: -23.631
tors. eta vs tors. theta energy: -48.584
Dist. restrs. and SS energy: 0.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 78
Temperature: 1.200000
Total energy: -529.676844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.676844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.994489 (E_RNA)
where:
Base-Base interactions energy: -395.800
where: short stacking energy: -154.350
Base-Backbone interact. energy: -0.330
local terms energy: -133.863542
where:
bonds (distance) C4'-P energy: -21.216
bonds (distance) P-C4' energy: -27.122
flat angles C4'-P-C4' energy: -25.009
flat angles P-C4'-P energy: -21.487
tors. eta vs tors. theta energy: -39.030
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 78
Temperature: 1.250000
Total energy: -478.007332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.007332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.703158 (E_RNA)
where:
Base-Base interactions energy: -347.033
where: short stacking energy: -129.631
Base-Backbone interact. energy: -0.246
local terms energy: -131.423382
where:
bonds (distance) C4'-P energy: -21.170
bonds (distance) P-C4' energy: -24.521
flat angles C4'-P-C4' energy: -31.231
flat angles P-C4'-P energy: -22.292
tors. eta vs tors. theta energy: -32.208
Dist. restrs. and SS energy: 0.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 78
Temperature: 1.300000
Total energy: -528.779454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.779454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.050783 (E_RNA)
where:
Base-Base interactions energy: -389.742
where: short stacking energy: -152.661
Base-Backbone interact. energy: -0.056
local terms energy: -139.252266
where:
bonds (distance) C4'-P energy: -27.503
bonds (distance) P-C4' energy: -19.709
flat angles C4'-P-C4' energy: -32.304
flat angles P-C4'-P energy: -19.592
tors. eta vs tors. theta energy: -40.146
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: 10, replica: 10
=====================================
Write number: 78
Temperature: 1.350000
Total energy: -459.708237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.708237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.557983 (E_RNA)
where:
Base-Base interactions energy: -344.443
where: short stacking energy: -118.521
Base-Backbone interact. energy: 1.013
local terms energy: -118.127951
where:
bonds (distance) C4'-P energy: -15.836
bonds (distance) P-C4' energy: -23.204
flat angles C4'-P-C4' energy: -31.985
flat angles P-C4'-P energy: -19.706
tors. eta vs tors. theta energy: -27.396
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: 1, replica: 7
=====================================
Write number: 79
Temperature: 0.900000
Total energy: -584.983482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.983482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.153370 (E_RNA)
where:
Base-Base interactions energy: -418.506
where: short stacking energy: -168.327
Base-Backbone interact. energy: -0.243
local terms energy: -166.885049
where:
bonds (distance) C4'-P energy: -22.665
bonds (distance) P-C4' energy: -31.411
flat angles C4'-P-C4' energy: -35.801
flat angles P-C4'-P energy: -27.982
tors. eta vs tors. theta energy: -49.026
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 79
Temperature: 0.950000
Total energy: -583.165314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.165314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.409451 (E_RNA)
where:
Base-Base interactions energy: -420.708
where: short stacking energy: -166.850
Base-Backbone interact. energy: -0.001
local terms energy: -162.700746
where:
bonds (distance) C4'-P energy: -24.993
bonds (distance) P-C4' energy: -29.853
flat angles C4'-P-C4' energy: -35.310
flat angles P-C4'-P energy: -25.705
tors. eta vs tors. theta energy: -46.841
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: 6
=====================================
Write number: 79
Temperature: 1.000000
Total energy: -570.028571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.028571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.702502 (E_RNA)
where:
Base-Base interactions energy: -409.032
where: short stacking energy: -159.897
Base-Backbone interact. energy: -0.825
local terms energy: -161.013303
where:
bonds (distance) C4'-P energy: -27.014
bonds (distance) P-C4' energy: -25.577
flat angles C4'-P-C4' energy: -32.760
flat angles P-C4'-P energy: -26.480
tors. eta vs tors. theta energy: -49.182
Dist. restrs. and SS energy: 0.674 (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: 4
=====================================
Write number: 79
Temperature: 1.050000
Total energy: -564.345767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.345767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.564919 (E_RNA)
where:
Base-Base interactions energy: -404.049
where: short stacking energy: -159.262
Base-Backbone interact. energy: -0.183
local terms energy: -160.355927
where:
bonds (distance) C4'-P energy: -23.496
bonds (distance) P-C4' energy: -31.362
flat angles C4'-P-C4' energy: -35.539
flat angles P-C4'-P energy: -23.241
tors. eta vs tors. theta energy: -46.717
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 79
Temperature: 1.100000
Total energy: -554.623850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.623850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.088462 (E_RNA)
where:
Base-Base interactions energy: -412.201
where: short stacking energy: -165.850
Base-Backbone interact. energy: -0.001
local terms energy: -142.886890
where:
bonds (distance) C4'-P energy: -17.687
bonds (distance) P-C4' energy: -22.302
flat angles C4'-P-C4' energy: -34.392
flat angles P-C4'-P energy: -19.199
tors. eta vs tors. theta energy: -49.306
Dist. restrs. and SS energy: 0.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 79
Temperature: 1.150000
Total energy: -562.234954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.234954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.454277 (E_RNA)
where:
Base-Base interactions energy: -414.065
where: short stacking energy: -165.330
Base-Backbone interact. energy: -0.127
local terms energy: -148.261662
where:
bonds (distance) C4'-P energy: -26.635
bonds (distance) P-C4' energy: -23.839
flat angles C4'-P-C4' energy: -29.601
flat angles P-C4'-P energy: -17.946
tors. eta vs tors. theta energy: -50.239
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 79
Temperature: 1.200000
Total energy: -553.129221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.129221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.407497 (E_RNA)
where:
Base-Base interactions energy: -403.913
where: short stacking energy: -161.502
Base-Backbone interact. energy: -0.131
local terms energy: -149.363029
where:
bonds (distance) C4'-P energy: -19.491
bonds (distance) P-C4' energy: -29.375
flat angles C4'-P-C4' energy: -29.274
flat angles P-C4'-P energy: -23.298
tors. eta vs tors. theta energy: -47.926
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 79
Temperature: 1.250000
Total energy: -529.127336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.127336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.735804 (E_RNA)
where:
Base-Base interactions energy: -391.128
where: short stacking energy: -154.568
Base-Backbone interact. energy: -0.108
local terms energy: -138.499373
where:
bonds (distance) C4'-P energy: -20.379
bonds (distance) P-C4' energy: -25.003
flat angles C4'-P-C4' energy: -31.166
flat angles P-C4'-P energy: -18.484
tors. eta vs tors. theta energy: -43.468
Dist. restrs. and SS energy: 0.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 79
Temperature: 1.300000
Total energy: -480.081127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.081127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.583279 (E_RNA)
where:
Base-Base interactions energy: -358.330
where: short stacking energy: -133.742
Base-Backbone interact. energy: -0.010
local terms energy: -122.243294
where:
bonds (distance) C4'-P energy: -15.865
bonds (distance) P-C4' energy: -19.564
flat angles C4'-P-C4' energy: -29.796
flat angles P-C4'-P energy: -19.400
tors. eta vs tors. theta energy: -37.618
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: 10, replica: 10
=====================================
Write number: 79
Temperature: 1.350000
Total energy: -453.834595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.834595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.234678 (E_RNA)
where:
Base-Base interactions energy: -318.603
where: short stacking energy: -114.908
Base-Backbone interact. energy: -0.462
local terms energy: -136.170183
where:
bonds (distance) C4'-P energy: -32.100
bonds (distance) P-C4' energy: -22.193
flat angles C4'-P-C4' energy: -28.566
flat angles P-C4'-P energy: -19.184
tors. eta vs tors. theta energy: -34.126
Dist. restrs. and SS energy: 1.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 80
Temperature: 0.900000
Total energy: -589.901358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.901358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.098107 (E_RNA)
where:
Base-Base interactions energy: -424.539
where: short stacking energy: -170.765
Base-Backbone interact. energy: -0.662
local terms energy: -164.897522
where:
bonds (distance) C4'-P energy: -26.672
bonds (distance) P-C4' energy: -29.127
flat angles C4'-P-C4' energy: -34.352
flat angles P-C4'-P energy: -23.416
tors. eta vs tors. theta energy: -51.330
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 80
Temperature: 0.950000
Total energy: -595.234803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.234803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.702600 (E_RNA)
where:
Base-Base interactions energy: -424.889
where: short stacking energy: -172.419
Base-Backbone interact. energy: -0.181
local terms energy: -170.632683
where:
bonds (distance) C4'-P energy: -29.886
bonds (distance) P-C4' energy: -33.803
flat angles C4'-P-C4' energy: -35.613
flat angles P-C4'-P energy: -22.453
tors. eta vs tors. theta energy: -48.877
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: 3, replica: 6
=====================================
Write number: 80
Temperature: 1.000000
Total energy: -577.560918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.560918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.767941 (E_RNA)
where:
Base-Base interactions energy: -414.109
where: short stacking energy: -162.728
Base-Backbone interact. energy: 0.120
local terms energy: -165.548096
where:
bonds (distance) C4'-P energy: -32.429
bonds (distance) P-C4' energy: -28.999
flat angles C4'-P-C4' energy: -34.841
flat angles P-C4'-P energy: -23.402
tors. eta vs tors. theta energy: -45.876
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.769 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 80
Temperature: 1.050000
Total energy: -574.762492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.762492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.096819 (E_RNA)
where:
Base-Base interactions energy: -426.650
where: short stacking energy: -171.640
Base-Backbone interact. energy: -0.280
local terms energy: -148.167391
where:
bonds (distance) C4'-P energy: -18.780
bonds (distance) P-C4' energy: -23.487
flat angles C4'-P-C4' energy: -33.358
flat angles P-C4'-P energy: -23.840
tors. eta vs tors. theta energy: -48.702
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 80
Temperature: 1.100000
Total energy: -565.346835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.346835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.599759 (E_RNA)
where:
Base-Base interactions energy: -408.426
where: short stacking energy: -162.896
Base-Backbone interact. energy: -0.588
local terms energy: -156.722741
where:
bonds (distance) C4'-P energy: -24.873
bonds (distance) P-C4' energy: -27.626
flat angles C4'-P-C4' energy: -33.923
flat angles P-C4'-P energy: -24.024
tors. eta vs tors. theta energy: -46.277
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 80
Temperature: 1.150000
Total energy: -572.192467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.192467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.336684 (E_RNA)
where:
Base-Base interactions energy: -424.739
where: short stacking energy: -166.896
Base-Backbone interact. energy: -0.003
local terms energy: -147.593839
where:
bonds (distance) C4'-P energy: -22.695
bonds (distance) P-C4' energy: -27.268
flat angles C4'-P-C4' energy: -28.775
flat angles P-C4'-P energy: -21.220
tors. eta vs tors. theta energy: -47.636
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: 7, replica: 9
=====================================
Write number: 80
Temperature: 1.200000
Total energy: -530.464809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.464809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.680995 (E_RNA)
where:
Base-Base interactions energy: -381.191
where: short stacking energy: -147.226
Base-Backbone interact. energy: -0.008
local terms energy: -149.481875
where:
bonds (distance) C4'-P energy: -28.714
bonds (distance) P-C4' energy: -29.301
flat angles C4'-P-C4' energy: -29.302
flat angles P-C4'-P energy: -19.364
tors. eta vs tors. theta energy: -42.801
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 80
Temperature: 1.250000
Total energy: -545.292201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.292201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.666870 (E_RNA)
where:
Base-Base interactions energy: -399.694
where: short stacking energy: -150.658
Base-Backbone interact. energy: -0.002
local terms energy: -146.856122
where:
bonds (distance) C4'-P energy: -18.918
bonds (distance) P-C4' energy: -26.797
flat angles C4'-P-C4' energy: -34.410
flat angles P-C4'-P energy: -22.484
tors. eta vs tors. theta energy: -44.247
Dist. restrs. and SS energy: 0.375 (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: 10
=====================================
Write number: 80
Temperature: 1.300000
Total energy: -481.007430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.007430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.661965 (E_RNA)
where:
Base-Base interactions energy: -344.121
where: short stacking energy: -130.823
Base-Backbone interact. energy: -0.737
local terms energy: -136.803927
where:
bonds (distance) C4'-P energy: -29.234
bonds (distance) P-C4' energy: -32.329
flat angles C4'-P-C4' energy: -23.290
flat angles P-C4'-P energy: -15.631
tors. eta vs tors. theta energy: -36.320
Dist. restrs. and SS energy: 0.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 80
Temperature: 1.350000
Total energy: -468.999150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.999150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.995521 (E_RNA)
where:
Base-Base interactions energy: -362.805
where: short stacking energy: -142.659
Base-Backbone interact. energy: 5.041
local terms energy: -112.231408
where:
bonds (distance) C4'-P energy: -18.401
bonds (distance) P-C4' energy: -20.366
flat angles C4'-P-C4' energy: -24.499
flat angles P-C4'-P energy: -11.428
tors. eta vs tors. theta energy: -37.538
Dist. restrs. and SS energy: 0.996 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 81
Temperature: 0.900000
Total energy: -587.237874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.237874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.514547 (E_RNA)
where:
Base-Base interactions energy: -428.119
where: short stacking energy: -169.639
Base-Backbone interact. energy: -0.240
local terms energy: -159.156252
where:
bonds (distance) C4'-P energy: -29.867
bonds (distance) P-C4' energy: -24.513
flat angles C4'-P-C4' energy: -31.377
flat angles P-C4'-P energy: -23.591
tors. eta vs tors. theta energy: -49.808
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 81
Temperature: 0.950000
Total energy: -578.895292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.895292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.937589 (E_RNA)
where:
Base-Base interactions energy: -432.289
where: short stacking energy: -169.098
Base-Backbone interact. energy: -0.193
local terms energy: -146.455941
where:
bonds (distance) C4'-P energy: -19.002
bonds (distance) P-C4' energy: -25.372
flat angles C4'-P-C4' energy: -30.952
flat angles P-C4'-P energy: -24.307
tors. eta vs tors. theta energy: -46.822
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: 3, replica: 7
=====================================
Write number: 81
Temperature: 1.000000
Total energy: -569.366069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.366069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.752815 (E_RNA)
where:
Base-Base interactions energy: -404.839
where: short stacking energy: -165.048
Base-Backbone interact. energy: -0.013
local terms energy: -165.030897
where:
bonds (distance) C4'-P energy: -26.817
bonds (distance) P-C4' energy: -31.842
flat angles C4'-P-C4' energy: -34.603
flat angles P-C4'-P energy: -24.886
tors. eta vs tors. theta energy: -46.883
Dist. restrs. and SS energy: 0.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 81
Temperature: 1.050000
Total energy: -572.777521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.777521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.065345 (E_RNA)
where:
Base-Base interactions energy: -413.435
where: short stacking energy: -168.730
Base-Backbone interact. energy: -0.010
local terms energy: -160.132261
where:
bonds (distance) C4'-P energy: -24.169
bonds (distance) P-C4' energy: -29.871
flat angles C4'-P-C4' energy: -30.599
flat angles P-C4'-P energy: -26.534
tors. eta vs tors. theta energy: -48.959
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 81
Temperature: 1.100000
Total energy: -562.654425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.654425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.796402 (E_RNA)
where:
Base-Base interactions energy: -415.782
where: short stacking energy: -164.409
Base-Backbone interact. energy: -0.021
local terms energy: -148.047031
where:
bonds (distance) C4'-P energy: -24.395
bonds (distance) P-C4' energy: -27.251
flat angles C4'-P-C4' energy: -26.746
flat angles P-C4'-P energy: -21.907
tors. eta vs tors. theta energy: -47.748
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.053 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 81
Temperature: 1.150000
Total energy: -544.932539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.932539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.394665 (E_RNA)
where:
Base-Base interactions energy: -402.265
where: short stacking energy: -157.638
Base-Backbone interact. energy: -0.001
local terms energy: -143.128812
where:
bonds (distance) C4'-P energy: -26.649
bonds (distance) P-C4' energy: -25.719
flat angles C4'-P-C4' energy: -28.560
flat angles P-C4'-P energy: -19.668
tors. eta vs tors. theta energy: -42.533
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: 9
=====================================
Write number: 81
Temperature: 1.200000
Total energy: -531.804026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.804026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.480880 (E_RNA)
where:
Base-Base interactions energy: -390.148
where: short stacking energy: -147.305
Base-Backbone interact. energy: 0.676
local terms energy: -143.337017
where:
bonds (distance) C4'-P energy: -29.725
bonds (distance) P-C4' energy: -21.387
flat angles C4'-P-C4' energy: -27.743
flat angles P-C4'-P energy: -22.688
tors. eta vs tors. theta energy: -41.793
Dist. restrs. and SS energy: 0.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 81
Temperature: 1.250000
Total energy: -550.222773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.222773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.480727 (E_RNA)
where:
Base-Base interactions energy: -409.892
where: short stacking energy: -169.082
Base-Backbone interact. energy: -0.172
local terms energy: -140.417331
where:
bonds (distance) C4'-P energy: -20.219
bonds (distance) P-C4' energy: -19.406
flat angles C4'-P-C4' energy: -28.220
flat angles P-C4'-P energy: -23.496
tors. eta vs tors. theta energy: -49.076
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: 9, replica: 10
=====================================
Write number: 81
Temperature: 1.300000
Total energy: -485.349350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.349350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.874159 (E_RNA)
where:
Base-Base interactions energy: -361.243
where: short stacking energy: -137.854
Base-Backbone interact. energy: 1.359
local terms energy: -125.990382
where:
bonds (distance) C4'-P energy: -23.410
bonds (distance) P-C4' energy: -27.155
flat angles C4'-P-C4' energy: -28.627
flat angles P-C4'-P energy: -13.858
tors. eta vs tors. theta energy: -32.941
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: 10, replica: 8
=====================================
Write number: 81
Temperature: 1.350000
Total energy: -455.378947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.378947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.603492 (E_RNA)
where:
Base-Base interactions energy: -339.905
where: short stacking energy: -126.744
Base-Backbone interact. energy: 0.815
local terms energy: -124.513761
where:
bonds (distance) C4'-P energy: -29.193
bonds (distance) P-C4' energy: -22.038
flat angles C4'-P-C4' energy: -21.364
flat angles P-C4'-P energy: -18.662
tors. eta vs tors. theta energy: -33.258
Dist. restrs. and SS energy: 8.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 82
Temperature: 0.900000
Total energy: -590.156468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.156468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.481179 (E_RNA)
where:
Base-Base interactions energy: -425.701
where: short stacking energy: -172.085
Base-Backbone interact. energy: -0.126
local terms energy: -165.150256
where:
bonds (distance) C4'-P energy: -27.382
bonds (distance) P-C4' energy: -30.200
flat angles C4'-P-C4' energy: -30.386
flat angles P-C4'-P energy: -26.986
tors. eta vs tors. theta energy: -50.197
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 82
Temperature: 0.950000
Total energy: -577.448899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.448899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.630407 (E_RNA)
where:
Base-Base interactions energy: -426.878
where: short stacking energy: -170.547
Base-Backbone interact. energy: -0.003
local terms energy: -150.749358
where:
bonds (distance) C4'-P energy: -23.493
bonds (distance) P-C4' energy: -25.351
flat angles C4'-P-C4' energy: -28.109
flat angles P-C4'-P energy: -25.126
tors. eta vs tors. theta energy: -48.671
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: 4
=====================================
Write number: 82
Temperature: 1.000000
Total energy: -580.241287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.241287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.375693 (E_RNA)
where:
Base-Base interactions energy: -422.554
where: short stacking energy: -170.938
Base-Backbone interact. energy: -0.008
local terms energy: -157.814344
where:
bonds (distance) C4'-P energy: -28.061
bonds (distance) P-C4' energy: -27.927
flat angles C4'-P-C4' energy: -29.038
flat angles P-C4'-P energy: -22.824
tors. eta vs tors. theta energy: -49.965
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: 7
=====================================
Write number: 82
Temperature: 1.050000
Total energy: -572.320416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.320416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.455724 (E_RNA)
where:
Base-Base interactions energy: -416.475
where: short stacking energy: -165.197
Base-Backbone interact. energy: -0.292
local terms energy: -155.688589
where:
bonds (distance) C4'-P energy: -25.865
bonds (distance) P-C4' energy: -32.668
flat angles C4'-P-C4' energy: -28.763
flat angles P-C4'-P energy: -18.879
tors. eta vs tors. theta energy: -49.513
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 82
Temperature: 1.100000
Total energy: -558.482587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.482587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.758335 (E_RNA)
where:
Base-Base interactions energy: -411.219
where: short stacking energy: -165.097
Base-Backbone interact. energy: -0.002
local terms energy: -147.537059
where:
bonds (distance) C4'-P energy: -27.044
bonds (distance) P-C4' energy: -20.049
flat angles C4'-P-C4' energy: -30.779
flat angles P-C4'-P energy: -22.707
tors. eta vs tors. theta energy: -46.957
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 82
Temperature: 1.150000
Total energy: -552.826523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.826523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.926960 (E_RNA)
where:
Base-Base interactions energy: -404.046
where: short stacking energy: -156.370
Base-Backbone interact. energy: -0.011
local terms energy: -149.321576
where:
bonds (distance) C4'-P energy: -29.479
bonds (distance) P-C4' energy: -22.857
flat angles C4'-P-C4' energy: -28.595
flat angles P-C4'-P energy: -20.911
tors. eta vs tors. theta energy: -47.479
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 82
Temperature: 1.200000
Total energy: -544.069633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.069633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.675215 (E_RNA)
where:
Base-Base interactions energy: -403.501
where: short stacking energy: -159.270
Base-Backbone interact. energy: -0.094
local terms energy: -141.080838
where:
bonds (distance) C4'-P energy: -17.268
bonds (distance) P-C4' energy: -32.093
flat angles C4'-P-C4' energy: -26.869
flat angles P-C4'-P energy: -17.298
tors. eta vs tors. theta energy: -47.553
Dist. restrs. and SS energy: 0.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 82
Temperature: 1.250000
Total energy: -536.950563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.950563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.155674 (E_RNA)
where:
Base-Base interactions energy: -396.479
where: short stacking energy: -153.988
Base-Backbone interact. energy: -0.697
local terms energy: -139.980181
where:
bonds (distance) C4'-P energy: -22.696
bonds (distance) P-C4' energy: -23.992
flat angles C4'-P-C4' energy: -29.534
flat angles P-C4'-P energy: -19.961
tors. eta vs tors. theta energy: -43.798
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 82
Temperature: 1.300000
Total energy: -476.723485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.723485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.843252 (E_RNA)
where:
Base-Base interactions energy: -360.758
where: short stacking energy: -142.599
Base-Backbone interact. energy: -0.397
local terms energy: -117.688372
where:
bonds (distance) C4'-P energy: -21.843
bonds (distance) P-C4' energy: -19.638
flat angles C4'-P-C4' energy: -27.491
flat angles P-C4'-P energy: -16.401
tors. eta vs tors. theta energy: -32.315
Dist. restrs. and SS energy: 2.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 82
Temperature: 1.350000
Total energy: -445.425867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.425867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.076013 (E_RNA)
where:
Base-Base interactions energy: -327.016
where: short stacking energy: -120.943
Base-Backbone interact. energy: -0.503
local terms energy: -121.557272
where:
bonds (distance) C4'-P energy: -21.284
bonds (distance) P-C4' energy: -24.285
flat angles C4'-P-C4' energy: -25.442
flat angles P-C4'-P energy: -18.823
tors. eta vs tors. theta energy: -31.723
Dist. restrs. and SS energy: 3.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 83
Temperature: 0.900000
Total energy: -597.163010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.163010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.693067 (E_RNA)
where:
Base-Base interactions energy: -429.565
where: short stacking energy: -174.129
Base-Backbone interact. energy: -0.163
local terms energy: -169.099514
where:
bonds (distance) C4'-P energy: -24.400
bonds (distance) P-C4' energy: -36.612
flat angles C4'-P-C4' energy: -35.040
flat angles P-C4'-P energy: -22.821
tors. eta vs tors. theta energy: -50.227
Dist. restrs. and SS energy: 0.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.134 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 83
Temperature: 0.950000
Total energy: -574.490299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.490299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.061015 (E_RNA)
where:
Base-Base interactions energy: -416.403
where: short stacking energy: -164.606
Base-Backbone interact. energy: -0.002
local terms energy: -158.655438
where:
bonds (distance) C4'-P energy: -29.576
bonds (distance) P-C4' energy: -27.962
flat angles C4'-P-C4' energy: -34.048
flat angles P-C4'-P energy: -20.360
tors. eta vs tors. theta energy: -46.709
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: 4
=====================================
Write number: 83
Temperature: 1.000000
Total energy: -567.766638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.766638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.116106 (E_RNA)
where:
Base-Base interactions energy: -416.568
where: short stacking energy: -166.870
Base-Backbone interact. energy: -0.183
local terms energy: -151.364621
where:
bonds (distance) C4'-P energy: -19.178
bonds (distance) P-C4' energy: -31.022
flat angles C4'-P-C4' energy: -31.735
flat angles P-C4'-P energy: -21.039
tors. eta vs tors. theta energy: -48.391
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 83
Temperature: 1.050000
Total energy: -573.852097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.852097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.013787 (E_RNA)
where:
Base-Base interactions energy: -415.466
where: short stacking energy: -165.488
Base-Backbone interact. energy: -0.001
local terms energy: -158.547427
where:
bonds (distance) C4'-P energy: -29.679
bonds (distance) P-C4' energy: -28.273
flat angles C4'-P-C4' energy: -31.202
flat angles P-C4'-P energy: -23.892
tors. eta vs tors. theta energy: -45.502
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 83
Temperature: 1.100000
Total energy: -574.417219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.417219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.824303 (E_RNA)
where:
Base-Base interactions energy: -413.891
where: short stacking energy: -168.586
Base-Backbone interact. energy: -0.035
local terms energy: -160.938297
where:
bonds (distance) C4'-P energy: -26.525
bonds (distance) P-C4' energy: -26.683
flat angles C4'-P-C4' energy: -35.891
flat angles P-C4'-P energy: -23.099
tors. eta vs tors. theta energy: -48.741
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 83
Temperature: 1.150000
Total energy: -558.965389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.965389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.256431 (E_RNA)
where:
Base-Base interactions energy: -416.720
where: short stacking energy: -167.106
Base-Backbone interact. energy: -0.001
local terms energy: -142.535481
where:
bonds (distance) C4'-P energy: -22.119
bonds (distance) P-C4' energy: -20.679
flat angles C4'-P-C4' energy: -32.819
flat angles P-C4'-P energy: -22.082
tors. eta vs tors. theta energy: -44.836
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 83
Temperature: 1.200000
Total energy: -540.558328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.558328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.736228 (E_RNA)
where:
Base-Base interactions energy: -403.712
where: short stacking energy: -157.061
Base-Backbone interact. energy: -0.097
local terms energy: -136.926903
where:
bonds (distance) C4'-P energy: -17.049
bonds (distance) P-C4' energy: -27.032
flat angles C4'-P-C4' energy: -28.701
flat angles P-C4'-P energy: -18.771
tors. eta vs tors. theta energy: -45.374
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 83
Temperature: 1.250000
Total energy: -552.515411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.515411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.654781 (E_RNA)
where:
Base-Base interactions energy: -402.599
where: short stacking energy: -156.954
Base-Backbone interact. energy: 0.262
local terms energy: -150.318338
where:
bonds (distance) C4'-P energy: -26.894
bonds (distance) P-C4' energy: -27.849
flat angles C4'-P-C4' energy: -32.451
flat angles P-C4'-P energy: -18.321
tors. eta vs tors. theta energy: -44.803
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: 9, replica: 10
=====================================
Write number: 83
Temperature: 1.300000
Total energy: -468.188999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.188999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.048825 (E_RNA)
where:
Base-Base interactions energy: -354.393
where: short stacking energy: -131.272
Base-Backbone interact. energy: -0.700
local terms energy: -116.955665
where:
bonds (distance) C4'-P energy: -19.183
bonds (distance) P-C4' energy: -22.867
flat angles C4'-P-C4' energy: -29.397
flat angles P-C4'-P energy: -17.339
tors. eta vs tors. theta energy: -28.169
Dist. restrs. and SS energy: 3.860 (S_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: 83
Temperature: 1.350000
Total energy: -452.960265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.960265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.182103 (E_RNA)
where:
Base-Base interactions energy: -331.770
where: short stacking energy: -123.830
Base-Backbone interact. energy: 1.252
local terms energy: -123.664255
where:
bonds (distance) C4'-P energy: -24.385
bonds (distance) P-C4' energy: -23.606
flat angles C4'-P-C4' energy: -28.641
flat angles P-C4'-P energy: -16.506
tors. eta vs tors. theta energy: -30.526
Dist. restrs. and SS energy: 1.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 84
Temperature: 0.900000
Total energy: -585.237295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.237295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.418956 (E_RNA)
where:
Base-Base interactions energy: -432.583
where: short stacking energy: -173.224
Base-Backbone interact. energy: -0.042
local terms energy: -152.793189
where:
bonds (distance) C4'-P energy: -22.114
bonds (distance) P-C4' energy: -25.267
flat angles C4'-P-C4' energy: -30.958
flat angles P-C4'-P energy: -23.822
tors. eta vs tors. theta energy: -50.631
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: 84
Temperature: 0.950000
Total energy: -588.526874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.526874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.870606 (E_RNA)
where:
Base-Base interactions energy: -424.293
where: short stacking energy: -170.276
Base-Backbone interact. energy: -0.156
local terms energy: -166.288349
where:
bonds (distance) C4'-P energy: -27.807
bonds (distance) P-C4' energy: -32.369
flat angles C4'-P-C4' energy: -29.700
flat angles P-C4'-P energy: -25.719
tors. eta vs tors. theta energy: -50.694
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.867 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 84
Temperature: 1.000000
Total energy: -581.945354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.945354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.289035 (E_RNA)
where:
Base-Base interactions energy: -434.709
where: short stacking energy: -174.785
Base-Backbone interact. energy: -0.209
local terms energy: -147.370691
where:
bonds (distance) C4'-P energy: -23.808
bonds (distance) P-C4' energy: -24.105
flat angles C4'-P-C4' energy: -31.199
flat angles P-C4'-P energy: -18.949
tors. eta vs tors. theta energy: -49.309
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: 4
=====================================
Write number: 84
Temperature: 1.050000
Total energy: -578.806948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.806948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.063772 (E_RNA)
where:
Base-Base interactions energy: -424.962
where: short stacking energy: -175.637
Base-Backbone interact. energy: -0.148
local terms energy: -153.953155
where:
bonds (distance) C4'-P energy: -18.315
bonds (distance) P-C4' energy: -32.637
flat angles C4'-P-C4' energy: -31.060
flat angles P-C4'-P energy: -22.162
tors. eta vs tors. theta energy: -49.778
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 84
Temperature: 1.100000
Total energy: -557.893941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.893941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.074929 (E_RNA)
where:
Base-Base interactions energy: -417.551
where: short stacking energy: -166.726
Base-Backbone interact. energy: -0.003
local terms energy: -140.520533
where:
bonds (distance) C4'-P energy: -21.193
bonds (distance) P-C4' energy: -23.770
flat angles C4'-P-C4' energy: -30.884
flat angles P-C4'-P energy: -21.866
tors. eta vs tors. theta energy: -42.808
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: 7
=====================================
Write number: 84
Temperature: 1.150000
Total energy: -551.723012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.723012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.971304 (E_RNA)
where:
Base-Base interactions energy: -405.932
where: short stacking energy: -157.876
Base-Backbone interact. energy: -0.180
local terms energy: -146.208195
where:
bonds (distance) C4'-P energy: -24.728
bonds (distance) P-C4' energy: -22.956
flat angles C4'-P-C4' energy: -28.889
flat angles P-C4'-P energy: -22.659
tors. eta vs tors. theta energy: -46.976
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 84
Temperature: 1.200000
Total energy: -540.963310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.963310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.353851 (E_RNA)
where:
Base-Base interactions energy: -396.550
where: short stacking energy: -156.294
Base-Backbone interact. energy: -0.313
local terms energy: -144.490778
where:
bonds (distance) C4'-P energy: -22.899
bonds (distance) P-C4' energy: -25.801
flat angles C4'-P-C4' energy: -32.186
flat angles P-C4'-P energy: -19.697
tors. eta vs tors. theta energy: -43.907
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: 1
=====================================
Write number: 84
Temperature: 1.250000
Total energy: -543.987318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.987318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.345958 (E_RNA)
where:
Base-Base interactions energy: -403.283
where: short stacking energy: -164.348
Base-Backbone interact. energy: -0.003
local terms energy: -141.226484
where:
bonds (distance) C4'-P energy: -21.024
bonds (distance) P-C4' energy: -24.998
flat angles C4'-P-C4' energy: -22.665
flat angles P-C4'-P energy: -24.073
tors. eta vs tors. theta energy: -48.466
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 84
Temperature: 1.300000
Total energy: -465.376623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.376623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.739878 (E_RNA)
where:
Base-Base interactions energy: -338.088
where: short stacking energy: -119.079
Base-Backbone interact. energy: -0.392
local terms energy: -129.260089
where:
bonds (distance) C4'-P energy: -26.953
bonds (distance) P-C4' energy: -26.189
flat angles C4'-P-C4' energy: -28.394
flat angles P-C4'-P energy: -16.566
tors. eta vs tors. theta energy: -31.157
Dist. restrs. and SS energy: 2.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 84
Temperature: 1.350000
Total energy: -458.900941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.900941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.970270 (E_RNA)
where:
Base-Base interactions energy: -331.633
where: short stacking energy: -127.953
Base-Backbone interact. energy: -2.165
local terms energy: -127.172151
where:
bonds (distance) C4'-P energy: -16.143
bonds (distance) P-C4' energy: -30.285
flat angles C4'-P-C4' energy: -29.236
flat angles P-C4'-P energy: -18.126
tors. eta vs tors. theta energy: -33.382
Dist. restrs. and SS energy: 2.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 85
Temperature: 0.900000
Total energy: -596.466936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.466936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.515774 (E_RNA)
where:
Base-Base interactions energy: -432.160
where: short stacking energy: -170.417
Base-Backbone interact. energy: -0.005
local terms energy: -164.350559
where:
bonds (distance) C4'-P energy: -28.449
bonds (distance) P-C4' energy: -29.552
flat angles C4'-P-C4' energy: -31.581
flat angles P-C4'-P energy: -26.369
tors. eta vs tors. theta energy: -48.399
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 85
Temperature: 0.950000
Total energy: -594.407471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.407471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.654542 (E_RNA)
where:
Base-Base interactions energy: -430.203
where: short stacking energy: -173.679
Base-Backbone interact. energy: -0.009
local terms energy: -164.442325
where:
bonds (distance) C4'-P energy: -27.509
bonds (distance) P-C4' energy: -31.516
flat angles C4'-P-C4' energy: -32.302
flat angles P-C4'-P energy: -22.573
tors. eta vs tors. theta energy: -50.543
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: 3, replica: 2
=====================================
Write number: 85
Temperature: 1.000000
Total energy: -585.188721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.188721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.205039 (E_RNA)
where:
Base-Base interactions energy: -424.800
where: short stacking energy: -165.920
Base-Backbone interact. energy: -0.001
local terms energy: -160.404662
where:
bonds (distance) C4'-P energy: -26.443
bonds (distance) P-C4' energy: -31.816
flat angles C4'-P-C4' energy: -30.455
flat angles P-C4'-P energy: -25.899
tors. eta vs tors. theta energy: -45.793
Dist. restrs. and SS energy: 0.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 85
Temperature: 1.050000
Total energy: -575.378101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.378101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.648548 (E_RNA)
where:
Base-Base interactions energy: -421.377
where: short stacking energy: -166.693
Base-Backbone interact. energy: -0.001
local terms energy: -154.270191
where:
bonds (distance) C4'-P energy: -25.816
bonds (distance) P-C4' energy: -28.384
flat angles C4'-P-C4' energy: -29.131
flat angles P-C4'-P energy: -24.504
tors. eta vs tors. theta energy: -46.435
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: 85
Temperature: 1.100000
Total energy: -571.099090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.099090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.396097 (E_RNA)
where:
Base-Base interactions energy: -418.390
where: short stacking energy: -168.356
Base-Backbone interact. energy: -0.331
local terms energy: -152.675321
where:
bonds (distance) C4'-P energy: -24.255
bonds (distance) P-C4' energy: -25.932
flat angles C4'-P-C4' energy: -30.995
flat angles P-C4'-P energy: -22.835
tors. eta vs tors. theta energy: -48.658
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: 9
=====================================
Write number: 85
Temperature: 1.150000
Total energy: -563.754798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.754798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.525167 (E_RNA)
where:
Base-Base interactions energy: -404.637
where: short stacking energy: -158.640
Base-Backbone interact. energy: -0.008
local terms energy: -160.018728
where:
bonds (distance) C4'-P energy: -23.336
bonds (distance) P-C4' energy: -30.379
flat angles C4'-P-C4' energy: -34.594
flat angles P-C4'-P energy: -22.824
tors. eta vs tors. theta energy: -48.886
Dist. restrs. and SS energy: 0.770 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 85
Temperature: 1.200000
Total energy: -544.054445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.054445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.629669 (E_RNA)
where:
Base-Base interactions energy: -406.471
where: short stacking energy: -166.139
Base-Backbone interact. energy: -0.486
local terms energy: -139.592738
where:
bonds (distance) C4'-P energy: -21.732
bonds (distance) P-C4' energy: -26.159
flat angles C4'-P-C4' energy: -27.965
flat angles P-C4'-P energy: -17.922
tors. eta vs tors. theta energy: -45.814
Dist. restrs. and SS energy: 0.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.920 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 85
Temperature: 1.250000
Total energy: -555.953410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.953410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.171608 (E_RNA)
where:
Base-Base interactions energy: -410.421
where: short stacking energy: -163.054
Base-Backbone interact. energy: -0.003
local terms energy: -145.747319
where:
bonds (distance) C4'-P energy: -24.665
bonds (distance) P-C4' energy: -21.089
flat angles C4'-P-C4' energy: -33.021
flat angles P-C4'-P energy: -19.216
tors. eta vs tors. theta energy: -47.756
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: 8
=====================================
Write number: 85
Temperature: 1.300000
Total energy: -482.212166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.212166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.240381 (E_RNA)
where:
Base-Base interactions energy: -347.277
where: short stacking energy: -131.737
Base-Backbone interact. energy: 2.153
local terms energy: -138.116601
where:
bonds (distance) C4'-P energy: -19.680
bonds (distance) P-C4' energy: -31.511
flat angles C4'-P-C4' energy: -25.444
flat angles P-C4'-P energy: -23.810
tors. eta vs tors. theta energy: -37.671
Dist. restrs. and SS energy: 1.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 85
Temperature: 1.350000
Total energy: -461.379423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.379423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.133149 (E_RNA)
where:
Base-Base interactions energy: -343.099
where: short stacking energy: -124.689
Base-Backbone interact. energy: 1.524
local terms energy: -125.557714
where:
bonds (distance) C4'-P energy: -22.888
bonds (distance) P-C4' energy: -24.595
flat angles C4'-P-C4' energy: -30.164
flat angles P-C4'-P energy: -13.108
tors. eta vs tors. theta energy: -34.803
Dist. restrs. and SS energy: 5.754 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 86
Temperature: 0.900000
Total energy: -591.628951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.628951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.751777 (E_RNA)
where:
Base-Base interactions energy: -427.950
where: short stacking energy: -168.425
Base-Backbone interact. energy: -0.005
local terms energy: -163.797031
where:
bonds (distance) C4'-P energy: -28.362
bonds (distance) P-C4' energy: -30.331
flat angles C4'-P-C4' energy: -30.519
flat angles P-C4'-P energy: -22.521
tors. eta vs tors. theta energy: -52.064
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: 3
=====================================
Write number: 86
Temperature: 0.950000
Total energy: -587.153547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.153547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.502116 (E_RNA)
where:
Base-Base interactions energy: -428.053
where: short stacking energy: -173.289
Base-Backbone interact. energy: -0.367
local terms energy: -159.081733
where:
bonds (distance) C4'-P energy: -22.426
bonds (distance) P-C4' energy: -34.156
flat angles C4'-P-C4' energy: -29.656
flat angles P-C4'-P energy: -23.585
tors. eta vs tors. theta energy: -49.260
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: 2
=====================================
Write number: 86
Temperature: 1.000000
Total energy: -572.459513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.459513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.847255 (E_RNA)
where:
Base-Base interactions energy: -415.863
where: short stacking energy: -165.946
Base-Backbone interact. energy: -0.046
local terms energy: -156.938465
where:
bonds (distance) C4'-P energy: -21.129
bonds (distance) P-C4' energy: -29.309
flat angles C4'-P-C4' energy: -33.740
flat angles P-C4'-P energy: -25.010
tors. eta vs tors. theta energy: -47.750
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 86
Temperature: 1.050000
Total energy: -565.394085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.394085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.632028 (E_RNA)
where:
Base-Base interactions energy: -408.494
where: short stacking energy: -160.512
Base-Backbone interact. energy: -0.001
local terms energy: -157.137801
where:
bonds (distance) C4'-P energy: -24.228
bonds (distance) P-C4' energy: -32.263
flat angles C4'-P-C4' energy: -28.391
flat angles P-C4'-P energy: -25.642
tors. eta vs tors. theta energy: -46.615
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 86
Temperature: 1.100000
Total energy: -562.264852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.264852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.412900 (E_RNA)
where:
Base-Base interactions energy: -409.544
where: short stacking energy: -161.521
Base-Backbone interact. energy: -0.241
local terms energy: -152.628277
where:
bonds (distance) C4'-P energy: -26.165
bonds (distance) P-C4' energy: -25.852
flat angles C4'-P-C4' energy: -32.285
flat angles P-C4'-P energy: -23.723
tors. eta vs tors. theta energy: -44.604
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: 6, replica: 4
=====================================
Write number: 86
Temperature: 1.150000
Total energy: -543.588265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.588265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.836147 (E_RNA)
where:
Base-Base interactions energy: -393.290
where: short stacking energy: -149.254
Base-Backbone interact. energy: -0.001
local terms energy: -150.680637
where:
bonds (distance) C4'-P energy: -22.663
bonds (distance) P-C4' energy: -24.686
flat angles C4'-P-C4' energy: -32.205
flat angles P-C4'-P energy: -21.969
tors. eta vs tors. theta energy: -49.158
Dist. restrs. and SS energy: 0.248 (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: 86
Temperature: 1.200000
Total energy: -546.541584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.541584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.978469 (E_RNA)
where:
Base-Base interactions energy: -406.924
where: short stacking energy: -160.931
Base-Backbone interact. energy: -0.172
local terms energy: -139.882468
where:
bonds (distance) C4'-P energy: -25.112
bonds (distance) P-C4' energy: -20.794
flat angles C4'-P-C4' energy: -24.741
flat angles P-C4'-P energy: -23.256
tors. eta vs tors. theta energy: -45.980
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: 7
=====================================
Write number: 86
Temperature: 1.250000
Total energy: -529.099702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.099702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.294704 (E_RNA)
where:
Base-Base interactions energy: -397.195
where: short stacking energy: -155.887
Base-Backbone interact. energy: -0.001
local terms energy: -134.135186
where:
bonds (distance) C4'-P energy: -22.652
bonds (distance) P-C4' energy: -23.474
flat angles C4'-P-C4' energy: -27.649
flat angles P-C4'-P energy: -14.685
tors. eta vs tors. theta energy: -45.676
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.036 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 86
Temperature: 1.300000
Total energy: -503.140838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.140838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.825810 (E_RNA)
where:
Base-Base interactions energy: -358.862
where: short stacking energy: -138.245
Base-Backbone interact. energy: 0.075
local terms energy: -146.038500
where:
bonds (distance) C4'-P energy: -28.763
bonds (distance) P-C4' energy: -27.363
flat angles C4'-P-C4' energy: -31.964
flat angles P-C4'-P energy: -20.307
tors. eta vs tors. theta energy: -37.642
Dist. restrs. and SS energy: 1.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 86
Temperature: 1.350000
Total energy: -454.248047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.248047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.467047 (E_RNA)
where:
Base-Base interactions energy: -354.205
where: short stacking energy: -129.261
Base-Backbone interact. energy: 2.719
local terms energy: -106.981295
where:
bonds (distance) C4'-P energy: -14.580
bonds (distance) P-C4' energy: -17.513
flat angles C4'-P-C4' energy: -23.844
flat angles P-C4'-P energy: -17.858
tors. eta vs tors. theta energy: -33.185
Dist. restrs. and SS energy: 4.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 87
Temperature: 0.900000
Total energy: -585.254099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.254099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.634963 (E_RNA)
where:
Base-Base interactions energy: -421.578
where: short stacking energy: -165.381
Base-Backbone interact. energy: -0.508
local terms energy: -163.581771
where:
bonds (distance) C4'-P energy: -28.235
bonds (distance) P-C4' energy: -29.093
flat angles C4'-P-C4' energy: -33.292
flat angles P-C4'-P energy: -22.061
tors. eta vs tors. theta energy: -50.901
Dist. restrs. and SS energy: 0.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 87
Temperature: 0.950000
Total energy: -582.848719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.848719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.201948 (E_RNA)
where:
Base-Base interactions energy: -424.085
where: short stacking energy: -173.307
Base-Backbone interact. energy: -0.001
local terms energy: -159.151806
where:
bonds (distance) C4'-P energy: -25.574
bonds (distance) P-C4' energy: -28.032
flat angles C4'-P-C4' energy: -33.462
flat angles P-C4'-P energy: -24.095
tors. eta vs tors. theta energy: -47.988
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 87
Temperature: 1.000000
Total energy: -573.289570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.289570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.544928 (E_RNA)
where:
Base-Base interactions energy: -418.441
where: short stacking energy: -168.318
Base-Backbone interact. energy: -0.242
local terms energy: -154.862304
where:
bonds (distance) C4'-P energy: -21.142
bonds (distance) P-C4' energy: -31.269
flat angles C4'-P-C4' energy: -29.269
flat angles P-C4'-P energy: -24.724
tors. eta vs tors. theta energy: -48.459
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: 4, replica: 9
=====================================
Write number: 87
Temperature: 1.050000
Total energy: -575.660033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.660033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.839568 (E_RNA)
where:
Base-Base interactions energy: -428.999
where: short stacking energy: -165.228
Base-Backbone interact. energy: -0.102
local terms energy: -146.738582
where:
bonds (distance) C4'-P energy: -24.959
bonds (distance) P-C4' energy: -18.824
flat angles C4'-P-C4' energy: -29.825
flat angles P-C4'-P energy: -26.177
tors. eta vs tors. theta energy: -46.953
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: 87
Temperature: 1.100000
Total energy: -557.962824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.962824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.534991 (E_RNA)
where:
Base-Base interactions energy: -411.869
where: short stacking energy: -166.828
Base-Backbone interact. energy: -0.001
local terms energy: -146.665254
where:
bonds (distance) C4'-P energy: -22.183
bonds (distance) P-C4' energy: -22.977
flat angles C4'-P-C4' energy: -28.069
flat angles P-C4'-P energy: -26.050
tors. eta vs tors. theta energy: -47.386
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: 1
=====================================
Write number: 87
Temperature: 1.150000
Total energy: -544.742059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.742059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.128429 (E_RNA)
where:
Base-Base interactions energy: -399.083
where: short stacking energy: -155.755
Base-Backbone interact. energy: -0.048
local terms energy: -147.351727
where:
bonds (distance) C4'-P energy: -23.888
bonds (distance) P-C4' energy: -27.146
flat angles C4'-P-C4' energy: -28.408
flat angles P-C4'-P energy: -21.322
tors. eta vs tors. theta energy: -46.588
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.353 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 87
Temperature: 1.200000
Total energy: -550.632820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.632820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.187455 (E_RNA)
where:
Base-Base interactions energy: -404.443
where: short stacking energy: -163.954
Base-Backbone interact. energy: -0.375
local terms energy: -146.369329
where:
bonds (distance) C4'-P energy: -23.288
bonds (distance) P-C4' energy: -22.731
flat angles C4'-P-C4' energy: -29.068
flat angles P-C4'-P energy: -24.088
tors. eta vs tors. theta energy: -47.195
Dist. restrs. and SS energy: 0.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 87
Temperature: 1.250000
Total energy: -541.698024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.698024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.478580 (E_RNA)
where:
Base-Base interactions energy: -399.952
where: short stacking energy: -166.084
Base-Backbone interact. energy: -0.008
local terms energy: -142.519053
where:
bonds (distance) C4'-P energy: -23.591
bonds (distance) P-C4' energy: -26.735
flat angles C4'-P-C4' energy: -28.894
flat angles P-C4'-P energy: -17.524
tors. eta vs tors. theta energy: -45.776
Dist. restrs. and SS energy: 0.781 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 87
Temperature: 1.300000
Total energy: -475.934261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.934261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.947119 (E_RNA)
where:
Base-Base interactions energy: -358.975
where: short stacking energy: -133.599
Base-Backbone interact. energy: 0.035
local terms energy: -118.007498
where:
bonds (distance) C4'-P energy: -17.990
bonds (distance) P-C4' energy: -25.579
flat angles C4'-P-C4' energy: -25.053
flat angles P-C4'-P energy: -13.966
tors. eta vs tors. theta energy: -35.420
Dist. restrs. and SS energy: 1.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 87
Temperature: 1.350000
Total energy: -453.143557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.143557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.038375 (E_RNA)
where:
Base-Base interactions energy: -341.639
where: short stacking energy: -124.722
Base-Backbone interact. energy: 2.805
local terms energy: -115.203635
where:
bonds (distance) C4'-P energy: -20.579
bonds (distance) P-C4' energy: -19.200
flat angles C4'-P-C4' energy: -27.109
flat angles P-C4'-P energy: -14.898
tors. eta vs tors. theta energy: -33.417
Dist. restrs. and SS energy: 0.895 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 88
Temperature: 0.900000
Total energy: -588.478853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.478853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.825046 (E_RNA)
where:
Base-Base interactions energy: -426.000
where: short stacking energy: -174.465
Base-Backbone interact. energy: -0.320
local terms energy: -162.504471
where:
bonds (distance) C4'-P energy: -30.410
bonds (distance) P-C4' energy: -30.028
flat angles C4'-P-C4' energy: -33.123
flat angles P-C4'-P energy: -21.726
tors. eta vs tors. theta energy: -47.217
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: 2, replica: 6
=====================================
Write number: 88
Temperature: 0.950000
Total energy: -577.704273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.704273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.945275 (E_RNA)
where:
Base-Base interactions energy: -419.386
where: short stacking energy: -174.514
Base-Backbone interact. energy: -0.013
local terms energy: -159.988426
where:
bonds (distance) C4'-P energy: -23.904
bonds (distance) P-C4' energy: -23.773
flat angles C4'-P-C4' energy: -31.769
flat angles P-C4'-P energy: -29.982
tors. eta vs tors. theta energy: -50.561
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.442 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 88
Temperature: 1.000000
Total energy: -575.367070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.367070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.591415 (E_RNA)
where:
Base-Base interactions energy: -425.583
where: short stacking energy: -168.453
Base-Backbone interact. energy: -0.004
local terms energy: -150.004210
where:
bonds (distance) C4'-P energy: -26.401
bonds (distance) P-C4' energy: -25.288
flat angles C4'-P-C4' energy: -29.897
flat angles P-C4'-P energy: -23.674
tors. eta vs tors. theta energy: -44.746
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 88
Temperature: 1.050000
Total energy: -577.698426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.698426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.116495 (E_RNA)
where:
Base-Base interactions energy: -423.027
where: short stacking energy: -171.590
Base-Backbone interact. energy: -0.042
local terms energy: -155.048246
where:
bonds (distance) C4'-P energy: -22.254
bonds (distance) P-C4' energy: -25.781
flat angles C4'-P-C4' energy: -29.888
flat angles P-C4'-P energy: -26.855
tors. eta vs tors. theta energy: -50.270
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 88
Temperature: 1.100000
Total energy: -564.844861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.844861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.638073 (E_RNA)
where:
Base-Base interactions energy: -412.603
where: short stacking energy: -164.063
Base-Backbone interact. energy: -0.487
local terms energy: -152.779738
where:
bonds (distance) C4'-P energy: -25.997
bonds (distance) P-C4' energy: -25.867
flat angles C4'-P-C4' energy: -31.164
flat angles P-C4'-P energy: -21.544
tors. eta vs tors. theta energy: -48.208
Dist. restrs. and SS energy: 0.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 88
Temperature: 1.150000
Total energy: -557.640973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.640973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.702068 (E_RNA)
where:
Base-Base interactions energy: -403.065
where: short stacking energy: -158.440
Base-Backbone interact. energy: -0.001
local terms energy: -154.636518
where:
bonds (distance) C4'-P energy: -21.793
bonds (distance) P-C4' energy: -31.416
flat angles C4'-P-C4' energy: -30.770
flat angles P-C4'-P energy: -22.904
tors. eta vs tors. theta energy: -47.752
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 88
Temperature: 1.200000
Total energy: -537.267665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.267665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.532885 (E_RNA)
where:
Base-Base interactions energy: -388.481
where: short stacking energy: -144.343
Base-Backbone interact. energy: -0.295
local terms energy: -148.756905
where:
bonds (distance) C4'-P energy: -20.919
bonds (distance) P-C4' energy: -33.148
flat angles C4'-P-C4' energy: -29.045
flat angles P-C4'-P energy: -23.253
tors. eta vs tors. theta energy: -42.392
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 88
Temperature: 1.250000
Total energy: -534.895122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.895122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.470692 (E_RNA)
where:
Base-Base interactions energy: -383.573
where: short stacking energy: -153.514
Base-Backbone interact. energy: -0.001
local terms energy: -151.896305
where:
bonds (distance) C4'-P energy: -26.834
bonds (distance) P-C4' energy: -26.956
flat angles C4'-P-C4' energy: -30.721
flat angles P-C4'-P energy: -22.584
tors. eta vs tors. theta energy: -44.801
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: 9, replica: 8
=====================================
Write number: 88
Temperature: 1.300000
Total energy: -471.120353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.120353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.856831 (E_RNA)
where:
Base-Base interactions energy: -342.841
where: short stacking energy: -134.146
Base-Backbone interact. energy: -0.719
local terms energy: -128.296839
where:
bonds (distance) C4'-P energy: -17.235
bonds (distance) P-C4' energy: -30.164
flat angles C4'-P-C4' energy: -28.271
flat angles P-C4'-P energy: -18.425
tors. eta vs tors. theta energy: -34.202
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: 10, replica: 10
=====================================
Write number: 88
Temperature: 1.350000
Total energy: -467.647231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.647231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.756830 (E_RNA)
where:
Base-Base interactions energy: -348.819
where: short stacking energy: -124.814
Base-Backbone interact. energy: -0.045
local terms energy: -122.892139
where:
bonds (distance) C4'-P energy: -17.263
bonds (distance) P-C4' energy: -16.408
flat angles C4'-P-C4' energy: -32.675
flat angles P-C4'-P energy: -20.114
tors. eta vs tors. theta energy: -36.432
Dist. restrs. and SS energy: 4.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 89
Temperature: 0.900000
Total energy: -591.730023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.730023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.823218 (E_RNA)
where:
Base-Base interactions energy: -425.282
where: short stacking energy: -173.055
Base-Backbone interact. energy: -0.058
local terms energy: -166.483383
where:
bonds (distance) C4'-P energy: -30.349
bonds (distance) P-C4' energy: -31.217
flat angles C4'-P-C4' energy: -31.382
flat angles P-C4'-P energy: -25.423
tors. eta vs tors. theta energy: -48.113
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: 9
=====================================
Write number: 89
Temperature: 0.950000
Total energy: -578.846964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.846964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.923188 (E_RNA)
where:
Base-Base interactions energy: -419.610
where: short stacking energy: -166.178
Base-Backbone interact. energy: -0.290
local terms energy: -159.023374
where:
bonds (distance) C4'-P energy: -27.262
bonds (distance) P-C4' energy: -28.011
flat angles C4'-P-C4' energy: -31.429
flat angles P-C4'-P energy: -23.723
tors. eta vs tors. theta energy: -48.599
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 89
Temperature: 1.000000
Total energy: -574.257508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.257508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.342267 (E_RNA)
where:
Base-Base interactions energy: -409.403
where: short stacking energy: -165.287
Base-Backbone interact. energy: -0.012
local terms energy: -165.119674
where:
bonds (distance) C4'-P energy: -28.260
bonds (distance) P-C4' energy: -32.007
flat angles C4'-P-C4' energy: -33.636
flat angles P-C4'-P energy: -23.946
tors. eta vs tors. theta energy: -47.271
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 89
Temperature: 1.050000
Total energy: -573.170488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.170488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.409633 (E_RNA)
where:
Base-Base interactions energy: -419.221
where: short stacking energy: -168.059
Base-Backbone interact. energy: -0.002
local terms energy: -154.186774
where:
bonds (distance) C4'-P energy: -29.667
bonds (distance) P-C4' energy: -24.515
flat angles C4'-P-C4' energy: -27.889
flat angles P-C4'-P energy: -24.077
tors. eta vs tors. theta energy: -48.039
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 89
Temperature: 1.100000
Total energy: -558.269827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.269827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.303984 (E_RNA)
where:
Base-Base interactions energy: -407.048
where: short stacking energy: -167.441
Base-Backbone interact. energy: -0.003
local terms energy: -152.252919
where:
bonds (distance) C4'-P energy: -25.630
bonds (distance) P-C4' energy: -27.402
flat angles C4'-P-C4' energy: -29.273
flat angles P-C4'-P energy: -24.082
tors. eta vs tors. theta energy: -45.865
Dist. restrs. and SS energy: 1.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 89
Temperature: 1.150000
Total energy: -547.416988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.416988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.679851 (E_RNA)
where:
Base-Base interactions energy: -407.505
where: short stacking energy: -160.592
Base-Backbone interact. energy: -0.007
local terms energy: -140.603658
where:
bonds (distance) C4'-P energy: -23.280
bonds (distance) P-C4' energy: -21.724
flat angles C4'-P-C4' energy: -26.756
flat angles P-C4'-P energy: -22.871
tors. eta vs tors. theta energy: -45.972
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 89
Temperature: 1.200000
Total energy: -550.207475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.207475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.768980 (E_RNA)
where:
Base-Base interactions energy: -399.329
where: short stacking energy: -160.504
Base-Backbone interact. energy: -0.042
local terms energy: -151.398609
where:
bonds (distance) C4'-P energy: -22.893
bonds (distance) P-C4' energy: -22.352
flat angles C4'-P-C4' energy: -33.959
flat angles P-C4'-P energy: -24.010
tors. eta vs tors. theta energy: -48.184
Dist. restrs. and SS energy: 0.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 89
Temperature: 1.250000
Total energy: -533.956879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.956879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.242270 (E_RNA)
where:
Base-Base interactions energy: -395.679
where: short stacking energy: -156.747
Base-Backbone interact. energy: -0.253
local terms energy: -138.309499
where:
bonds (distance) C4'-P energy: -21.941
bonds (distance) P-C4' energy: -20.065
flat angles C4'-P-C4' energy: -29.018
flat angles P-C4'-P energy: -22.355
tors. eta vs tors. theta energy: -44.931
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: 8
=====================================
Write number: 89
Temperature: 1.300000
Total energy: -469.786389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.786389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.035001 (E_RNA)
where:
Base-Base interactions energy: -355.050
where: short stacking energy: -137.124
Base-Backbone interact. energy: 0.534
local terms energy: -120.518667
where:
bonds (distance) C4'-P energy: -19.037
bonds (distance) P-C4' energy: -24.274
flat angles C4'-P-C4' energy: -25.491
flat angles P-C4'-P energy: -20.909
tors. eta vs tors. theta energy: -30.809
Dist. restrs. and SS energy: 5.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 89
Temperature: 1.350000
Total energy: -466.471054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.471054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.447388 (E_RNA)
where:
Base-Base interactions energy: -351.892
where: short stacking energy: -133.012
Base-Backbone interact. energy: 1.827
local terms energy: -117.382164
where:
bonds (distance) C4'-P energy: -20.966
bonds (distance) P-C4' energy: -21.778
flat angles C4'-P-C4' energy: -22.052
flat angles P-C4'-P energy: -15.567
tors. eta vs tors. theta energy: -37.019
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: 1, replica: 9
=====================================
Write number: 90
Temperature: 0.900000
Total energy: -588.515008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.515008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.674538 (E_RNA)
where:
Base-Base interactions energy: -422.493
where: short stacking energy: -169.147
Base-Backbone interact. energy: -0.000
local terms energy: -166.181236
where:
bonds (distance) C4'-P energy: -25.680
bonds (distance) P-C4' energy: -27.507
flat angles C4'-P-C4' energy: -34.336
flat angles P-C4'-P energy: -29.112
tors. eta vs tors. theta energy: -49.547
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 90
Temperature: 0.950000
Total energy: -577.274459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.274459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.363412 (E_RNA)
where:
Base-Base interactions energy: -427.254
where: short stacking energy: -175.825
Base-Backbone interact. energy: -0.173
local terms energy: -150.909550
where:
bonds (distance) C4'-P energy: -28.411
bonds (distance) P-C4' energy: -14.911
flat angles C4'-P-C4' energy: -33.344
flat angles P-C4'-P energy: -24.188
tors. eta vs tors. theta energy: -50.056
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.972 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 90
Temperature: 1.000000
Total energy: -579.265181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.265181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.473914 (E_RNA)
where:
Base-Base interactions energy: -421.720
where: short stacking energy: -172.783
Base-Backbone interact. energy: -0.042
local terms energy: -157.711388
where:
bonds (distance) C4'-P energy: -27.385
bonds (distance) P-C4' energy: -27.408
flat angles C4'-P-C4' energy: -29.117
flat angles P-C4'-P energy: -24.084
tors. eta vs tors. theta energy: -49.717
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 90
Temperature: 1.050000
Total energy: -572.188518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.188518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.231724 (E_RNA)
where:
Base-Base interactions energy: -416.675
where: short stacking energy: -164.054
Base-Backbone interact. energy: -0.043
local terms energy: -155.514139
where:
bonds (distance) C4'-P energy: -28.806
bonds (distance) P-C4' energy: -19.893
flat angles C4'-P-C4' energy: -34.598
flat angles P-C4'-P energy: -24.630
tors. eta vs tors. theta energy: -47.587
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: 5, replica: 1
=====================================
Write number: 90
Temperature: 1.100000
Total energy: -555.335802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.335802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.743710 (E_RNA)
where:
Base-Base interactions energy: -407.120
where: short stacking energy: -160.068
Base-Backbone interact. energy: 1.401
local terms energy: -150.025019
where:
bonds (distance) C4'-P energy: -29.059
bonds (distance) P-C4' energy: -27.201
flat angles C4'-P-C4' energy: -30.122
flat angles P-C4'-P energy: -20.168
tors. eta vs tors. theta energy: -43.476
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: 2
=====================================
Write number: 90
Temperature: 1.150000
Total energy: -553.502418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.502418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.799998 (E_RNA)
where:
Base-Base interactions energy: -403.243
where: short stacking energy: -155.322
Base-Backbone interact. energy: -0.576
local terms energy: -149.980732
where:
bonds (distance) C4'-P energy: -18.527
bonds (distance) P-C4' energy: -31.353
flat angles C4'-P-C4' energy: -30.655
flat angles P-C4'-P energy: -21.359
tors. eta vs tors. theta energy: -48.087
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: 7
=====================================
Write number: 90
Temperature: 1.200000
Total energy: -546.852311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.852311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.156649 (E_RNA)
where:
Base-Base interactions energy: -389.160
where: short stacking energy: -152.957
Base-Backbone interact. energy: -0.140
local terms energy: -157.857474
where:
bonds (distance) C4'-P energy: -26.809
bonds (distance) P-C4' energy: -29.365
flat angles C4'-P-C4' energy: -33.242
flat angles P-C4'-P energy: -23.098
tors. eta vs tors. theta energy: -45.344
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: 4
=====================================
Write number: 90
Temperature: 1.250000
Total energy: -555.021183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.021183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.352293 (E_RNA)
where:
Base-Base interactions energy: -405.420
where: short stacking energy: -167.051
Base-Backbone interact. energy: -0.096
local terms energy: -149.836044
where:
bonds (distance) C4'-P energy: -23.751
bonds (distance) P-C4' energy: -28.500
flat angles C4'-P-C4' energy: -27.510
flat angles P-C4'-P energy: -23.181
tors. eta vs tors. theta energy: -46.893
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: 8
=====================================
Write number: 90
Temperature: 1.300000
Total energy: -466.029146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.029146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.382501 (E_RNA)
where:
Base-Base interactions energy: -341.146
where: short stacking energy: -124.810
Base-Backbone interact. energy: 1.754
local terms energy: -127.990188
where:
bonds (distance) C4'-P energy: -24.562
bonds (distance) P-C4' energy: -28.179
flat angles C4'-P-C4' energy: -25.026
flat angles P-C4'-P energy: -18.797
tors. eta vs tors. theta energy: -31.427
Dist. restrs. and SS energy: 1.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 90
Temperature: 1.350000
Total energy: -459.757809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.757809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.234125 (E_RNA)
where:
Base-Base interactions energy: -345.676
where: short stacking energy: -128.134
Base-Backbone interact. energy: 0.585
local terms energy: -115.143174
where:
bonds (distance) C4'-P energy: -16.674
bonds (distance) P-C4' energy: -21.386
flat angles C4'-P-C4' energy: -28.500
flat angles P-C4'-P energy: -16.047
tors. eta vs tors. theta energy: -32.535
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: 9
=====================================
Write number: 91
Temperature: 0.900000
Total energy: -599.094786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.094786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.268635 (E_RNA)
where:
Base-Base interactions energy: -426.587
where: short stacking energy: -171.683
Base-Backbone interact. energy: -0.126
local terms energy: -172.867380
where:
bonds (distance) C4'-P energy: -25.184
bonds (distance) P-C4' energy: -34.466
flat angles C4'-P-C4' energy: -34.892
flat angles P-C4'-P energy: -26.918
tors. eta vs tors. theta energy: -51.408
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 91
Temperature: 0.950000
Total energy: -568.389503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.389503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.790281 (E_RNA)
where:
Base-Base interactions energy: -423.755
where: short stacking energy: -172.490
Base-Backbone interact. energy: -0.283
local terms energy: -144.752493
where:
bonds (distance) C4'-P energy: -22.655
bonds (distance) P-C4' energy: -25.010
flat angles C4'-P-C4' energy: -29.336
flat angles P-C4'-P energy: -16.814
tors. eta vs tors. theta energy: -50.939
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: 3
=====================================
Write number: 91
Temperature: 1.000000
Total energy: -585.087655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.087655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.234530 (E_RNA)
where:
Base-Base interactions energy: -417.575
where: short stacking energy: -172.374
Base-Backbone interact. energy: -0.016
local terms energy: -167.642668
where:
bonds (distance) C4'-P energy: -23.456
bonds (distance) P-C4' energy: -32.401
flat angles C4'-P-C4' energy: -34.470
flat angles P-C4'-P energy: -25.315
tors. eta vs tors. theta energy: -52.000
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: 1
=====================================
Write number: 91
Temperature: 1.050000
Total energy: -558.623289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.623289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.046792 (E_RNA)
where:
Base-Base interactions energy: -413.896
where: short stacking energy: -164.722
Base-Backbone interact. energy: -0.733
local terms energy: -145.004806
where:
bonds (distance) C4'-P energy: -26.554
bonds (distance) P-C4' energy: -24.540
flat angles C4'-P-C4' energy: -30.048
flat angles P-C4'-P energy: -19.066
tors. eta vs tors. theta energy: -44.797
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 91
Temperature: 1.100000
Total energy: -579.530104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.530104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.766559 (E_RNA)
where:
Base-Base interactions energy: -428.125
where: short stacking energy: -168.210
Base-Backbone interact. energy: -0.017
local terms energy: -151.830404
where:
bonds (distance) C4'-P energy: -27.097
bonds (distance) P-C4' energy: -22.809
flat angles C4'-P-C4' energy: -29.325
flat angles P-C4'-P energy: -23.167
tors. eta vs tors. theta energy: -49.433
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 91
Temperature: 1.150000
Total energy: -551.789138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.789138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.752952 (E_RNA)
where:
Base-Base interactions energy: -412.231
where: short stacking energy: -165.661
Base-Backbone interact. energy: -0.577
local terms energy: -139.944671
where:
bonds (distance) C4'-P energy: -20.355
bonds (distance) P-C4' energy: -20.339
flat angles C4'-P-C4' energy: -30.950
flat angles P-C4'-P energy: -20.035
tors. eta vs tors. theta energy: -48.265
Dist. restrs. and SS energy: 0.964 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 91
Temperature: 1.200000
Total energy: -544.404660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.404660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.641012 (E_RNA)
where:
Base-Base interactions energy: -392.424
where: short stacking energy: -152.033
Base-Backbone interact. energy: -0.001
local terms energy: -152.216724
where:
bonds (distance) C4'-P energy: -28.395
bonds (distance) P-C4' energy: -25.400
flat angles C4'-P-C4' energy: -29.620
flat angles P-C4'-P energy: -24.910
tors. eta vs tors. theta energy: -43.891
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: 8
=====================================
Write number: 91
Temperature: 1.250000
Total energy: -487.776891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.776891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.235609 (E_RNA)
where:
Base-Base interactions energy: -354.974
where: short stacking energy: -131.528
Base-Backbone interact. energy: 1.530
local terms energy: -134.792145
where:
bonds (distance) C4'-P energy: -24.146
bonds (distance) P-C4' energy: -24.478
flat angles C4'-P-C4' energy: -26.551
flat angles P-C4'-P energy: -21.576
tors. eta vs tors. theta energy: -38.041
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: 9, replica: 4
=====================================
Write number: 91
Temperature: 1.300000
Total energy: -534.458724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.458724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.724024 (E_RNA)
where:
Base-Base interactions energy: -395.302
where: short stacking energy: -154.520
Base-Backbone interact. energy: -0.239
local terms energy: -139.183427
where:
bonds (distance) C4'-P energy: -20.586
bonds (distance) P-C4' energy: -22.892
flat angles C4'-P-C4' energy: -27.937
flat angles P-C4'-P energy: -19.880
tors. eta vs tors. theta energy: -47.889
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 91
Temperature: 1.350000
Total energy: -480.856743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.856743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.194771 (E_RNA)
where:
Base-Base interactions energy: -355.843
where: short stacking energy: -136.623
Base-Backbone interact. energy: 0.090
local terms energy: -126.441411
where:
bonds (distance) C4'-P energy: -22.335
bonds (distance) P-C4' energy: -22.782
flat angles C4'-P-C4' energy: -29.184
flat angles P-C4'-P energy: -16.104
tors. eta vs tors. theta energy: -36.036
Dist. restrs. and SS energy: 1.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 92
Temperature: 0.900000
Total energy: -591.951134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.951134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.002999 (E_RNA)
where:
Base-Base interactions energy: -424.808
where: short stacking energy: -170.319
Base-Backbone interact. energy: -0.125
local terms energy: -167.070512
where:
bonds (distance) C4'-P energy: -27.411
bonds (distance) P-C4' energy: -31.281
flat angles C4'-P-C4' energy: -35.101
flat angles P-C4'-P energy: -27.169
tors. eta vs tors. theta energy: -46.110
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 92
Temperature: 0.950000
Total energy: -589.880422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.880422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.089491 (E_RNA)
where:
Base-Base interactions energy: -431.777
where: short stacking energy: -172.781
Base-Backbone interact. energy: -0.043
local terms energy: -158.270142
where:
bonds (distance) C4'-P energy: -27.713
bonds (distance) P-C4' energy: -27.242
flat angles C4'-P-C4' energy: -33.596
flat angles P-C4'-P energy: -22.161
tors. eta vs tors. theta energy: -47.558
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 92
Temperature: 1.000000
Total energy: -581.928028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.928028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.102860 (E_RNA)
where:
Base-Base interactions energy: -416.017
where: short stacking energy: -168.299
Base-Backbone interact. energy: -0.001
local terms energy: -166.085168
where:
bonds (distance) C4'-P energy: -30.229
bonds (distance) P-C4' energy: -28.801
flat angles C4'-P-C4' energy: -32.283
flat angles P-C4'-P energy: -25.758
tors. eta vs tors. theta energy: -49.014
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: 1
=====================================
Write number: 92
Temperature: 1.050000
Total energy: -562.304161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.304161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.565649 (E_RNA)
where:
Base-Base interactions energy: -409.597
where: short stacking energy: -163.791
Base-Backbone interact. energy: 0.011
local terms energy: -152.979489
where:
bonds (distance) C4'-P energy: -22.642
bonds (distance) P-C4' energy: -25.523
flat angles C4'-P-C4' energy: -34.093
flat angles P-C4'-P energy: -21.133
tors. eta vs tors. theta energy: -49.590
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 92
Temperature: 1.100000
Total energy: -565.926979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.926979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.167212 (E_RNA)
where:
Base-Base interactions energy: -405.863
where: short stacking energy: -162.527
Base-Backbone interact. energy: -0.790
local terms energy: -159.514140
where:
bonds (distance) C4'-P energy: -26.442
bonds (distance) P-C4' energy: -27.404
flat angles C4'-P-C4' energy: -32.551
flat angles P-C4'-P energy: -21.759
tors. eta vs tors. theta energy: -51.358
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 92
Temperature: 1.150000
Total energy: -546.436189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.436189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.618390 (E_RNA)
where:
Base-Base interactions energy: -413.309
where: short stacking energy: -155.935
Base-Backbone interact. energy: -0.177
local terms energy: -133.132086
where:
bonds (distance) C4'-P energy: -15.714
bonds (distance) P-C4' energy: -24.400
flat angles C4'-P-C4' energy: -25.390
flat angles P-C4'-P energy: -21.503
tors. eta vs tors. theta energy: -46.124
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: 8
=====================================
Write number: 92
Temperature: 1.200000
Total energy: -507.723342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.723342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.797362 (E_RNA)
where:
Base-Base interactions energy: -375.390
where: short stacking energy: -142.762
Base-Backbone interact. energy: -0.039
local terms energy: -133.368264
where:
bonds (distance) C4'-P energy: -21.209
bonds (distance) P-C4' energy: -26.644
flat angles C4'-P-C4' energy: -27.434
flat angles P-C4'-P energy: -18.138
tors. eta vs tors. theta energy: -39.943
Dist. restrs. and SS energy: 1.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 92
Temperature: 1.250000
Total energy: -532.152978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.152978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.966380 (E_RNA)
where:
Base-Base interactions energy: -391.337
where: short stacking energy: -154.582
Base-Backbone interact. energy: -0.042
local terms energy: -141.587453
where:
bonds (distance) C4'-P energy: -17.667
bonds (distance) P-C4' energy: -28.172
flat angles C4'-P-C4' energy: -29.413
flat angles P-C4'-P energy: -20.245
tors. eta vs tors. theta energy: -46.090
Dist. restrs. and SS energy: 0.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 92
Temperature: 1.300000
Total energy: -514.628988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.628988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.139310 (E_RNA)
where:
Base-Base interactions energy: -392.562
where: short stacking energy: -150.129
Base-Backbone interact. energy: -0.594
local terms energy: -121.982827
where:
bonds (distance) C4'-P energy: -15.087
bonds (distance) P-C4' energy: -19.383
flat angles C4'-P-C4' energy: -22.886
flat angles P-C4'-P energy: -22.489
tors. eta vs tors. theta energy: -42.138
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: 10, replica: 10
=====================================
Write number: 92
Temperature: 1.350000
Total energy: -489.864195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.864195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.604961 (E_RNA)
where:
Base-Base interactions energy: -373.117
where: short stacking energy: -150.548
Base-Backbone interact. energy: 0.056
local terms energy: -117.543889
where:
bonds (distance) C4'-P energy: -17.848
bonds (distance) P-C4' energy: -17.487
flat angles C4'-P-C4' energy: -26.084
flat angles P-C4'-P energy: -20.812
tors. eta vs tors. theta energy: -35.313
Dist. restrs. and SS energy: 0.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 93
Temperature: 0.900000
Total energy: -592.524821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.524821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.641611 (E_RNA)
where:
Base-Base interactions energy: -429.415
where: short stacking energy: -173.303
Base-Backbone interact. energy: -0.000
local terms energy: -163.226423
where:
bonds (distance) C4'-P energy: -23.929
bonds (distance) P-C4' energy: -31.898
flat angles C4'-P-C4' energy: -33.301
flat angles P-C4'-P energy: -27.616
tors. eta vs tors. theta energy: -46.483
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: 93
Temperature: 0.950000
Total energy: -581.587850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.587850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.132549 (E_RNA)
where:
Base-Base interactions energy: -414.267
where: short stacking energy: -167.847
Base-Backbone interact. energy: -0.003
local terms energy: -167.861795
where:
bonds (distance) C4'-P energy: -26.183
bonds (distance) P-C4' energy: -28.900
flat angles C4'-P-C4' energy: -34.802
flat angles P-C4'-P energy: -26.029
tors. eta vs tors. theta energy: -51.948
Dist. restrs. and SS energy: 0.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 93
Temperature: 1.000000
Total energy: -582.119424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.119424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.291840 (E_RNA)
where:
Base-Base interactions energy: -411.833
where: short stacking energy: -163.029
Base-Backbone interact. energy: -0.001
local terms energy: -171.261820
where:
bonds (distance) C4'-P energy: -31.803
bonds (distance) P-C4' energy: -31.290
flat angles C4'-P-C4' energy: -31.390
flat angles P-C4'-P energy: -26.826
tors. eta vs tors. theta energy: -49.953
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.804 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 93
Temperature: 1.050000
Total energy: -569.052625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.052625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.403151 (E_RNA)
where:
Base-Base interactions energy: -418.244
where: short stacking energy: -163.343
Base-Backbone interact. energy: -0.005
local terms energy: -151.154015
where:
bonds (distance) C4'-P energy: -29.509
bonds (distance) P-C4' energy: -22.179
flat angles C4'-P-C4' energy: -33.491
flat angles P-C4'-P energy: -19.555
tors. eta vs tors. theta energy: -46.419
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 93
Temperature: 1.100000
Total energy: -561.330789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.330789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.611623 (E_RNA)
where:
Base-Base interactions energy: -403.866
where: short stacking energy: -156.677
Base-Backbone interact. energy: -0.013
local terms energy: -157.871938
where:
bonds (distance) C4'-P energy: -32.196
bonds (distance) P-C4' energy: -23.011
flat angles C4'-P-C4' energy: -28.515
flat angles P-C4'-P energy: -27.276
tors. eta vs tors. theta energy: -46.874
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 93
Temperature: 1.150000
Total energy: -548.149616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.149616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.310514 (E_RNA)
where:
Base-Base interactions energy: -405.437
where: short stacking energy: -160.961
Base-Backbone interact. energy: -0.100
local terms energy: -142.774411
where:
bonds (distance) C4'-P energy: -29.128
bonds (distance) P-C4' energy: -26.261
flat angles C4'-P-C4' energy: -26.911
flat angles P-C4'-P energy: -15.696
tors. eta vs tors. theta energy: -44.779
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: 7, replica: 8
=====================================
Write number: 93
Temperature: 1.200000
Total energy: -506.117049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.117049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.416391 (E_RNA)
where:
Base-Base interactions energy: -372.652
where: short stacking energy: -144.098
Base-Backbone interact. energy: 0.979
local terms energy: -135.743809
where:
bonds (distance) C4'-P energy: -25.002
bonds (distance) P-C4' energy: -25.376
flat angles C4'-P-C4' energy: -29.099
flat angles P-C4'-P energy: -18.277
tors. eta vs tors. theta energy: -37.989
Dist. restrs. and SS energy: 1.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 93
Temperature: 1.250000
Total energy: -530.370115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.370115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.518403 (E_RNA)
where:
Base-Base interactions energy: -398.942
where: short stacking energy: -152.776
Base-Backbone interact. energy: -0.075
local terms energy: -131.501275
where:
bonds (distance) C4'-P energy: -15.632
bonds (distance) P-C4' energy: -27.936
flat angles C4'-P-C4' energy: -24.486
flat angles P-C4'-P energy: -19.808
tors. eta vs tors. theta energy: -43.638
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: 9, replica: 2
=====================================
Write number: 93
Temperature: 1.300000
Total energy: -533.540101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.540101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.002262 (E_RNA)
where:
Base-Base interactions energy: -380.792
where: short stacking energy: -149.800
Base-Backbone interact. energy: -0.240
local terms energy: -152.970771
where:
bonds (distance) C4'-P energy: -24.793
bonds (distance) P-C4' energy: -28.151
flat angles C4'-P-C4' energy: -31.832
flat angles P-C4'-P energy: -20.387
tors. eta vs tors. theta energy: -47.807
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: 10, replica: 10
=====================================
Write number: 93
Temperature: 1.350000
Total energy: -470.045556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.045556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.891154 (E_RNA)
where:
Base-Base interactions energy: -357.096
where: short stacking energy: -133.019
Base-Backbone interact. energy: 2.141
local terms energy: -115.936776
where:
bonds (distance) C4'-P energy: -18.778
bonds (distance) P-C4' energy: -22.798
flat angles C4'-P-C4' energy: -28.386
flat angles P-C4'-P energy: -12.649
tors. eta vs tors. theta energy: -33.326
Dist. restrs. and SS energy: 0.846 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 94
Temperature: 0.900000
Total energy: -580.194206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.194206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.467893 (E_RNA)
where:
Base-Base interactions energy: -431.954
where: short stacking energy: -173.842
Base-Backbone interact. energy: -0.054
local terms energy: -148.460207
where:
bonds (distance) C4'-P energy: -26.488
bonds (distance) P-C4' energy: -26.053
flat angles C4'-P-C4' energy: -28.245
flat angles P-C4'-P energy: -21.238
tors. eta vs tors. theta energy: -46.435
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: 2, replica: 3
=====================================
Write number: 94
Temperature: 0.950000
Total energy: -590.363109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.363109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.458595 (E_RNA)
where:
Base-Base interactions energy: -418.484
where: short stacking energy: -165.507
Base-Backbone interact. energy: -0.477
local terms energy: -171.497681
where:
bonds (distance) C4'-P energy: -32.077
bonds (distance) P-C4' energy: -33.324
flat angles C4'-P-C4' energy: -32.768
flat angles P-C4'-P energy: -25.729
tors. eta vs tors. theta energy: -47.600
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: 94
Temperature: 1.000000
Total energy: -574.776834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.776834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.275514 (E_RNA)
where:
Base-Base interactions energy: -419.659
where: short stacking energy: -168.469
Base-Backbone interact. energy: -0.000
local terms energy: -155.616257
where:
bonds (distance) C4'-P energy: -26.213
bonds (distance) P-C4' energy: -31.297
flat angles C4'-P-C4' energy: -31.755
flat angles P-C4'-P energy: -18.622
tors. eta vs tors. theta energy: -47.728
Dist. restrs. and SS energy: 0.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 94
Temperature: 1.050000
Total energy: -574.658112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.658112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.901353 (E_RNA)
where:
Base-Base interactions energy: -420.984
where: short stacking energy: -167.450
Base-Backbone interact. energy: -0.612
local terms energy: -153.305797
where:
bonds (distance) C4'-P energy: -25.743
bonds (distance) P-C4' energy: -27.645
flat angles C4'-P-C4' energy: -32.535
flat angles P-C4'-P energy: -20.721
tors. eta vs tors. theta energy: -46.662
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 94
Temperature: 1.100000
Total energy: -552.569745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.569745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.081484 (E_RNA)
where:
Base-Base interactions energy: -411.235
where: short stacking energy: -165.213
Base-Backbone interact. energy: -0.177
local terms energy: -141.668898
where:
bonds (distance) C4'-P energy: -22.535
bonds (distance) P-C4' energy: -24.989
flat angles C4'-P-C4' energy: -29.633
flat angles P-C4'-P energy: -19.372
tors. eta vs tors. theta energy: -45.140
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: 6, replica: 1
=====================================
Write number: 94
Temperature: 1.150000
Total energy: -561.449825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.449825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.553767 (E_RNA)
where:
Base-Base interactions energy: -415.682
where: short stacking energy: -169.152
Base-Backbone interact. energy: -0.016
local terms energy: -145.855630
where:
bonds (distance) C4'-P energy: -25.494
bonds (distance) P-C4' energy: -25.683
flat angles C4'-P-C4' energy: -29.635
flat angles P-C4'-P energy: -17.221
tors. eta vs tors. theta energy: -47.823
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: 4
=====================================
Write number: 94
Temperature: 1.200000
Total energy: -553.607821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.607821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.895361 (E_RNA)
where:
Base-Base interactions energy: -402.184
where: short stacking energy: -158.159
Base-Backbone interact. energy: -0.000
local terms energy: -151.711477
where:
bonds (distance) C4'-P energy: -24.112
bonds (distance) P-C4' energy: -28.264
flat angles C4'-P-C4' energy: -30.548
flat angles P-C4'-P energy: -24.494
tors. eta vs tors. theta energy: -44.293
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: 8
=====================================
Write number: 94
Temperature: 1.250000
Total energy: -507.879329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.879329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.188512 (E_RNA)
where:
Base-Base interactions energy: -371.845
where: short stacking energy: -138.899
Base-Backbone interact. energy: 1.277
local terms energy: -138.619952
where:
bonds (distance) C4'-P energy: -24.974
bonds (distance) P-C4' energy: -23.551
flat angles C4'-P-C4' energy: -28.793
flat angles P-C4'-P energy: -21.232
tors. eta vs tors. theta energy: -40.070
Dist. restrs. and SS energy: 1.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 94
Temperature: 1.300000
Total energy: -528.015128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.015128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.337051 (E_RNA)
where:
Base-Base interactions energy: -383.933
where: short stacking energy: -152.897
Base-Backbone interact. energy: -0.177
local terms energy: -144.227450
where:
bonds (distance) C4'-P energy: -24.546
bonds (distance) P-C4' energy: -24.428
flat angles C4'-P-C4' energy: -28.226
flat angles P-C4'-P energy: -22.067
tors. eta vs tors. theta energy: -44.960
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: 10
=====================================
Write number: 94
Temperature: 1.350000
Total energy: -474.691594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.691594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.842583 (E_RNA)
where:
Base-Base interactions energy: -355.987
where: short stacking energy: -135.602
Base-Backbone interact. energy: -1.952
local terms energy: -117.903528
where:
bonds (distance) C4'-P energy: -20.517
bonds (distance) P-C4' energy: -24.254
flat angles C4'-P-C4' energy: -25.682
flat angles P-C4'-P energy: -15.888
tors. eta vs tors. theta energy: -31.563
Dist. restrs. and SS energy: 1.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 95
Temperature: 0.900000
Total energy: -587.207087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.207087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.531145 (E_RNA)
where:
Base-Base interactions energy: -426.961
where: short stacking energy: -169.778
Base-Backbone interact. energy: -0.436
local terms energy: -160.133365
where:
bonds (distance) C4'-P energy: -28.138
bonds (distance) P-C4' energy: -31.217
flat angles C4'-P-C4' energy: -30.294
flat angles P-C4'-P energy: -22.976
tors. eta vs tors. theta energy: -47.508
Dist. restrs. and SS energy: 0.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 95
Temperature: 0.950000
Total energy: -589.059544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.059544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.458432 (E_RNA)
where:
Base-Base interactions energy: -424.206
where: short stacking energy: -167.211
Base-Backbone interact. energy: -0.591
local terms energy: -165.739378
where:
bonds (distance) C4'-P energy: -26.921
bonds (distance) P-C4' energy: -32.976
flat angles C4'-P-C4' energy: -33.104
flat angles P-C4'-P energy: -23.341
tors. eta vs tors. theta energy: -49.397
Dist. restrs. and SS energy: 0.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.078 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 95
Temperature: 1.000000
Total energy: -569.308340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.308340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.438395 (E_RNA)
where:
Base-Base interactions energy: -415.889
where: short stacking energy: -167.215
Base-Backbone interact. energy: -0.021
local terms energy: -154.460670
where:
bonds (distance) C4'-P energy: -23.032
bonds (distance) P-C4' energy: -32.417
flat angles C4'-P-C4' energy: -28.628
flat angles P-C4'-P energy: -25.358
tors. eta vs tors. theta energy: -45.026
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.932 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 95
Temperature: 1.050000
Total energy: -576.620965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.620965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.762887 (E_RNA)
where:
Base-Base interactions energy: -417.301
where: short stacking energy: -164.558
Base-Backbone interact. energy: -0.006
local terms energy: -159.455922
where:
bonds (distance) C4'-P energy: -29.895
bonds (distance) P-C4' energy: -26.435
flat angles C4'-P-C4' energy: -32.208
flat angles P-C4'-P energy: -20.060
tors. eta vs tors. theta energy: -50.859
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: 6
=====================================
Write number: 95
Temperature: 1.100000
Total energy: -554.625035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.625035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.742451 (E_RNA)
where:
Base-Base interactions energy: -412.406
where: short stacking energy: -162.505
Base-Backbone interact. energy: 0.151
local terms energy: -142.487672
where:
bonds (distance) C4'-P energy: -23.268
bonds (distance) P-C4' energy: -27.915
flat angles C4'-P-C4' energy: -25.359
flat angles P-C4'-P energy: -22.164
tors. eta vs tors. theta energy: -43.781
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 95
Temperature: 1.150000
Total energy: -546.572994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.572994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.039992 (E_RNA)
where:
Base-Base interactions energy: -407.369
where: short stacking energy: -169.069
Base-Backbone interact. energy: -0.298
local terms energy: -141.332827
where:
bonds (distance) C4'-P energy: -17.591
bonds (distance) P-C4' energy: -28.959
flat angles C4'-P-C4' energy: -31.697
flat angles P-C4'-P energy: -19.049
tors. eta vs tors. theta energy: -44.036
Dist. restrs. and SS energy: 0.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.959 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 95
Temperature: 1.200000
Total energy: -551.399916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.399916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.660232 (E_RNA)
where:
Base-Base interactions energy: -397.234
where: short stacking energy: -161.865
Base-Backbone interact. energy: 1.516
local terms energy: -155.942666
where:
bonds (distance) C4'-P energy: -24.133
bonds (distance) P-C4' energy: -31.859
flat angles C4'-P-C4' energy: -31.184
flat angles P-C4'-P energy: -19.411
tors. eta vs tors. theta energy: -49.356
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: 8, replica: 2
=====================================
Write number: 95
Temperature: 1.250000
Total energy: -534.618901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.618901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.707198 (E_RNA)
where:
Base-Base interactions energy: -397.350
where: short stacking energy: -157.403
Base-Backbone interact. energy: -0.001
local terms energy: -137.356334
where:
bonds (distance) C4'-P energy: -23.638
bonds (distance) P-C4' energy: -17.205
flat angles C4'-P-C4' energy: -32.388
flat angles P-C4'-P energy: -18.662
tors. eta vs tors. theta energy: -45.463
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: 9, replica: 8
=====================================
Write number: 95
Temperature: 1.300000
Total energy: -484.679550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.679550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.375591 (E_RNA)
where:
Base-Base interactions energy: -369.504
where: short stacking energy: -136.871
Base-Backbone interact. energy: -0.397
local terms energy: -115.474443
where:
bonds (distance) C4'-P energy: -19.919
bonds (distance) P-C4' energy: -21.018
flat angles C4'-P-C4' energy: -22.702
flat angles P-C4'-P energy: -17.623
tors. eta vs tors. theta energy: -34.213
Dist. restrs. and SS energy: 0.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 95
Temperature: 1.350000
Total energy: -459.368932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.368932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.907006 (E_RNA)
where:
Base-Base interactions energy: -342.339
where: short stacking energy: -116.290
Base-Backbone interact. energy: -0.867
local terms energy: -116.700467
where:
bonds (distance) C4'-P energy: -21.759
bonds (distance) P-C4' energy: -18.593
flat angles C4'-P-C4' energy: -24.261
flat angles P-C4'-P energy: -17.768
tors. eta vs tors. theta energy: -34.320
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: 3
=====================================
Write number: 96
Temperature: 0.900000
Total energy: -590.802332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.802332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.850514 (E_RNA)
where:
Base-Base interactions energy: -427.231
where: short stacking energy: -168.767
Base-Backbone interact. energy: -0.002
local terms energy: -164.328663
where:
bonds (distance) C4'-P energy: -29.692
bonds (distance) P-C4' energy: -32.193
flat angles C4'-P-C4' energy: -30.321
flat angles P-C4'-P energy: -25.297
tors. eta vs tors. theta energy: -46.826
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.711 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 96
Temperature: 0.950000
Total energy: -579.114396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.114396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.184213 (E_RNA)
where:
Base-Base interactions energy: -419.745
where: short stacking energy: -167.058
Base-Backbone interact. energy: -0.042
local terms energy: -159.774042
where:
bonds (distance) C4'-P energy: -24.435
bonds (distance) P-C4' energy: -30.807
flat angles C4'-P-C4' energy: -30.125
flat angles P-C4'-P energy: -26.396
tors. eta vs tors. theta energy: -48.011
Dist. restrs. and SS energy: 0.070 (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: 7
=====================================
Write number: 96
Temperature: 1.000000
Total energy: -580.069578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.069578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.240281 (E_RNA)
where:
Base-Base interactions energy: -426.874
where: short stacking energy: -176.196
Base-Backbone interact. energy: -0.284
local terms energy: -153.082134
where:
bonds (distance) C4'-P energy: -23.565
bonds (distance) P-C4' energy: -27.466
flat angles C4'-P-C4' energy: -29.508
flat angles P-C4'-P energy: -25.725
tors. eta vs tors. theta energy: -46.818
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: 9
=====================================
Write number: 96
Temperature: 1.050000
Total energy: -579.782030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.782030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.878996 (E_RNA)
where:
Base-Base interactions energy: -426.239
where: short stacking energy: -169.452
Base-Backbone interact. energy: -0.006
local terms energy: -153.634598
where:
bonds (distance) C4'-P energy: -26.396
bonds (distance) P-C4' energy: -24.428
flat angles C4'-P-C4' energy: -29.725
flat angles P-C4'-P energy: -23.863
tors. eta vs tors. theta energy: -49.223
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 96
Temperature: 1.100000
Total energy: -567.198903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.198903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.514642 (E_RNA)
where:
Base-Base interactions energy: -410.949
where: short stacking energy: -165.286
Base-Backbone interact. energy: -0.001
local terms energy: -156.564824
where:
bonds (distance) C4'-P energy: -22.786
bonds (distance) P-C4' energy: -31.146
flat angles C4'-P-C4' energy: -33.632
flat angles P-C4'-P energy: -19.896
tors. eta vs tors. theta energy: -49.105
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 96
Temperature: 1.150000
Total energy: -546.183708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.183708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.220728 (E_RNA)
where:
Base-Base interactions energy: -398.582
where: short stacking energy: -154.550
Base-Backbone interact. energy: -0.011
local terms energy: -148.421635
where:
bonds (distance) C4'-P energy: -24.256
bonds (distance) P-C4' energy: -27.884
flat angles C4'-P-C4' energy: -31.249
flat angles P-C4'-P energy: -20.020
tors. eta vs tors. theta energy: -45.013
Dist. restrs. and SS energy: 0.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.794 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 96
Temperature: 1.200000
Total energy: -554.088870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.088870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.585580 (E_RNA)
where:
Base-Base interactions energy: -408.138
where: short stacking energy: -166.119
Base-Backbone interact. energy: -0.101
local terms energy: -146.346447
where:
bonds (distance) C4'-P energy: -29.204
bonds (distance) P-C4' energy: -23.663
flat angles C4'-P-C4' energy: -27.315
flat angles P-C4'-P energy: -19.681
tors. eta vs tors. theta energy: -46.483
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: 1
=====================================
Write number: 96
Temperature: 1.250000
Total energy: -551.591293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.591293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.938967 (E_RNA)
where:
Base-Base interactions energy: -404.918
where: short stacking energy: -160.208
Base-Backbone interact. energy: 0.628
local terms energy: -147.649641
where:
bonds (distance) C4'-P energy: -22.094
bonds (distance) P-C4' energy: -29.099
flat angles C4'-P-C4' energy: -29.121
flat angles P-C4'-P energy: -19.092
tors. eta vs tors. theta energy: -48.243
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 96
Temperature: 1.300000
Total energy: -504.194018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.194018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.753664 (E_RNA)
where:
Base-Base interactions energy: -381.047
where: short stacking energy: -151.387
Base-Backbone interact. energy: 1.098
local terms energy: -124.804244
where:
bonds (distance) C4'-P energy: -8.287
bonds (distance) P-C4' energy: -26.500
flat angles C4'-P-C4' energy: -29.555
flat angles P-C4'-P energy: -21.843
tors. eta vs tors. theta energy: -38.619
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: 10, replica: 10
=====================================
Write number: 96
Temperature: 1.350000
Total energy: -455.603124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.603124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.354536 (E_RNA)
where:
Base-Base interactions energy: -343.538
where: short stacking energy: -125.824
Base-Backbone interact. energy: 1.002
local terms energy: -113.940398
where:
bonds (distance) C4'-P energy: -21.420
bonds (distance) P-C4' energy: -19.457
flat angles C4'-P-C4' energy: -29.576
flat angles P-C4'-P energy: -12.389
tors. eta vs tors. theta energy: -31.099
Dist. restrs. and SS energy: 0.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 97
Temperature: 0.900000
Total energy: -591.296693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.296693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.735086 (E_RNA)
where:
Base-Base interactions energy: -430.159
where: short stacking energy: -179.216
Base-Backbone interact. energy: -0.059
local terms energy: -161.631688
where:
bonds (distance) C4'-P energy: -31.087
bonds (distance) P-C4' energy: -27.582
flat angles C4'-P-C4' energy: -33.642
flat angles P-C4'-P energy: -18.350
tors. eta vs tors. theta energy: -50.972
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 97
Temperature: 0.950000
Total energy: -575.647098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.647098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.726060 (E_RNA)
where:
Base-Base interactions energy: -417.060
where: short stacking energy: -169.232
Base-Backbone interact. energy: -0.731
local terms energy: -157.935245
where:
bonds (distance) C4'-P energy: -26.523
bonds (distance) P-C4' energy: -24.678
flat angles C4'-P-C4' energy: -32.681
flat angles P-C4'-P energy: -26.511
tors. eta vs tors. theta energy: -47.542
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 97
Temperature: 1.000000
Total energy: -579.063603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.063603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.375628 (E_RNA)
where:
Base-Base interactions energy: -424.048
where: short stacking energy: -172.555
Base-Backbone interact. energy: -0.005
local terms energy: -155.322888
where:
bonds (distance) C4'-P energy: -19.927
bonds (distance) P-C4' energy: -28.248
flat angles C4'-P-C4' energy: -32.099
flat angles P-C4'-P energy: -24.214
tors. eta vs tors. theta energy: -50.836
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: 4, replica: 9
=====================================
Write number: 97
Temperature: 1.050000
Total energy: -578.106512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.106512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.501050 (E_RNA)
where:
Base-Base interactions energy: -427.963
where: short stacking energy: -172.834
Base-Backbone interact. energy: -0.001
local terms energy: -150.537481
where:
bonds (distance) C4'-P energy: -33.371
bonds (distance) P-C4' energy: -20.385
flat angles C4'-P-C4' energy: -29.797
flat angles P-C4'-P energy: -20.198
tors. eta vs tors. theta energy: -46.787
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 97
Temperature: 1.100000
Total energy: -559.775493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.775493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.893740 (E_RNA)
where:
Base-Base interactions energy: -422.705
where: short stacking energy: -166.119
Base-Backbone interact. energy: -0.041
local terms energy: -137.147474
where:
bonds (distance) C4'-P energy: -21.304
bonds (distance) P-C4' energy: -21.636
flat angles C4'-P-C4' energy: -31.768
flat angles P-C4'-P energy: -13.493
tors. eta vs tors. theta energy: -48.946
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 97
Temperature: 1.150000
Total energy: -552.834775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.834775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.012846 (E_RNA)
where:
Base-Base interactions energy: -404.988
where: short stacking energy: -162.387
Base-Backbone interact. energy: -0.002
local terms energy: -148.100141
where:
bonds (distance) C4'-P energy: -29.224
bonds (distance) P-C4' energy: -20.131
flat angles C4'-P-C4' energy: -32.306
flat angles P-C4'-P energy: -18.817
tors. eta vs tors. theta energy: -47.621
Dist. restrs. and SS energy: 0.178 (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: 2
=====================================
Write number: 97
Temperature: 1.200000
Total energy: -543.369507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.369507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.812115 (E_RNA)
where:
Base-Base interactions energy: -404.430
where: short stacking energy: -157.320
Base-Backbone interact. energy: -0.006
local terms energy: -139.376616
where:
bonds (distance) C4'-P energy: -21.658
bonds (distance) P-C4' energy: -24.285
flat angles C4'-P-C4' energy: -30.771
flat angles P-C4'-P energy: -19.268
tors. eta vs tors. theta energy: -43.394
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: 1
=====================================
Write number: 97
Temperature: 1.250000
Total energy: -536.365599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.365599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.834033 (E_RNA)
where:
Base-Base interactions energy: -394.623
where: short stacking energy: -158.042
Base-Backbone interact. energy: -0.021
local terms energy: -142.229670
where:
bonds (distance) C4'-P energy: -16.786
bonds (distance) P-C4' energy: -20.804
flat angles C4'-P-C4' energy: -30.801
flat angles P-C4'-P energy: -25.791
tors. eta vs tors. theta energy: -48.048
Dist. restrs. and SS energy: 0.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 97
Temperature: 1.300000
Total energy: -502.118345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.118345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.683206 (E_RNA)
where:
Base-Base interactions energy: -372.004
where: short stacking energy: -141.422
Base-Backbone interact. energy: -0.913
local terms energy: -129.945916
where:
bonds (distance) C4'-P energy: -20.307
bonds (distance) P-C4' energy: -21.983
flat angles C4'-P-C4' energy: -31.098
flat angles P-C4'-P energy: -17.954
tors. eta vs tors. theta energy: -38.604
Dist. restrs. and SS energy: 0.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 97
Temperature: 1.350000
Total energy: -462.469971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.469971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.031569 (E_RNA)
where:
Base-Base interactions energy: -345.756
where: short stacking energy: -126.125
Base-Backbone interact. energy: -0.906
local terms energy: -119.369397
where:
bonds (distance) C4'-P energy: -14.646
bonds (distance) P-C4' energy: -27.281
flat angles C4'-P-C4' energy: -31.930
flat angles P-C4'-P energy: -9.989
tors. eta vs tors. theta energy: -35.524
Dist. restrs. and SS energy: 3.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 98
Temperature: 0.900000
Total energy: -593.709093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.709093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.709093 (E_RNA)
where:
Base-Base interactions energy: -423.524
where: short stacking energy: -162.309
Base-Backbone interact. energy: -0.004
local terms energy: -170.181253
where:
bonds (distance) C4'-P energy: -26.435
bonds (distance) P-C4' energy: -31.101
flat angles C4'-P-C4' energy: -36.026
flat angles P-C4'-P energy: -29.776
tors. eta vs tors. theta energy: -46.843
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: 2, replica: 5
=====================================
Write number: 98
Temperature: 0.950000
Total energy: -572.878022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.878022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.986912 (E_RNA)
where:
Base-Base interactions energy: -420.301
where: short stacking energy: -165.172
Base-Backbone interact. energy: -0.001
local terms energy: -152.684597
where:
bonds (distance) C4'-P energy: -26.681
bonds (distance) P-C4' energy: -27.377
flat angles C4'-P-C4' energy: -30.003
flat angles P-C4'-P energy: -25.356
tors. eta vs tors. theta energy: -43.268
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: 9
=====================================
Write number: 98
Temperature: 1.000000
Total energy: -583.793938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.793938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.125879 (E_RNA)
where:
Base-Base interactions energy: -419.989
where: short stacking energy: -171.064
Base-Backbone interact. energy: -0.007
local terms energy: -164.129490
where:
bonds (distance) C4'-P energy: -27.674
bonds (distance) P-C4' energy: -31.623
flat angles C4'-P-C4' energy: -33.596
flat angles P-C4'-P energy: -20.594
tors. eta vs tors. theta energy: -50.643
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: 4, replica: 7
=====================================
Write number: 98
Temperature: 1.050000
Total energy: -565.658978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.658978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.286873 (E_RNA)
where:
Base-Base interactions energy: -415.868
where: short stacking energy: -168.533
Base-Backbone interact. energy: -0.000
local terms energy: -150.418932
where:
bonds (distance) C4'-P energy: -25.914
bonds (distance) P-C4' energy: -21.765
flat angles C4'-P-C4' energy: -32.220
flat angles P-C4'-P energy: -24.821
tors. eta vs tors. theta energy: -45.698
Dist. restrs. and SS energy: 0.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 98
Temperature: 1.100000
Total energy: -556.466153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.466153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.758579 (E_RNA)
where:
Base-Base interactions energy: -407.871
where: short stacking energy: -161.703
Base-Backbone interact. energy: -0.001
local terms energy: -148.885914
where:
bonds (distance) C4'-P energy: -24.232
bonds (distance) P-C4' energy: -26.258
flat angles C4'-P-C4' energy: -27.902
flat angles P-C4'-P energy: -23.095
tors. eta vs tors. theta energy: -47.399
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: 6
=====================================
Write number: 98
Temperature: 1.150000
Total energy: -556.486451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.486451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.802603 (E_RNA)
where:
Base-Base interactions energy: -405.969
where: short stacking energy: -162.865
Base-Backbone interact. energy: -0.231
local terms energy: -150.602480
where:
bonds (distance) C4'-P energy: -25.397
bonds (distance) P-C4' energy: -26.656
flat angles C4'-P-C4' energy: -30.109
flat angles P-C4'-P energy: -22.808
tors. eta vs tors. theta energy: -45.633
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: 1
=====================================
Write number: 98
Temperature: 1.200000
Total energy: -548.844523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.844523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.194865 (E_RNA)
where:
Base-Base interactions energy: -401.759
where: short stacking energy: -155.328
Base-Backbone interact. energy: -0.038
local terms energy: -147.695254
where:
bonds (distance) C4'-P energy: -24.405
bonds (distance) P-C4' energy: -22.959
flat angles C4'-P-C4' energy: -29.732
flat angles P-C4'-P energy: -21.906
tors. eta vs tors. theta energy: -48.693
Dist. restrs. and SS energy: 0.350 (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: 2
=====================================
Write number: 98
Temperature: 1.250000
Total energy: -539.272633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.272633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.543547 (E_RNA)
where:
Base-Base interactions energy: -398.789
where: short stacking energy: -152.917
Base-Backbone interact. energy: -0.001
local terms energy: -140.752693
where:
bonds (distance) C4'-P energy: -27.043
bonds (distance) P-C4' energy: -20.558
flat angles C4'-P-C4' energy: -29.694
flat angles P-C4'-P energy: -17.780
tors. eta vs tors. theta energy: -45.678
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: 10
=====================================
Write number: 98
Temperature: 1.300000
Total energy: -470.589079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.589079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.374212 (E_RNA)
where:
Base-Base interactions energy: -349.878
where: short stacking energy: -134.285
Base-Backbone interact. energy: -1.368
local terms energy: -120.128012
where:
bonds (distance) C4'-P energy: -17.820
bonds (distance) P-C4' energy: -21.825
flat angles C4'-P-C4' energy: -28.357
flat angles P-C4'-P energy: -16.493
tors. eta vs tors. theta energy: -35.633
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: 8
=====================================
Write number: 98
Temperature: 1.350000
Total energy: -487.387514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.387514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.116241 (E_RNA)
where:
Base-Base interactions energy: -368.848
where: short stacking energy: -143.597
Base-Backbone interact. energy: 3.765
local terms energy: -123.033804
where:
bonds (distance) C4'-P energy: -24.494
bonds (distance) P-C4' energy: -13.909
flat angles C4'-P-C4' energy: -29.008
flat angles P-C4'-P energy: -18.528
tors. eta vs tors. theta energy: -37.093
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: 1, replica: 3
=====================================
Write number: 99
Temperature: 0.900000
Total energy: -580.860288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.860288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.961008 (E_RNA)
where:
Base-Base interactions energy: -428.009
where: short stacking energy: -171.959
Base-Backbone interact. energy: -0.280
local terms energy: -155.103092
where:
bonds (distance) C4'-P energy: -23.418
bonds (distance) P-C4' energy: -26.682
flat angles C4'-P-C4' energy: -30.870
flat angles P-C4'-P energy: -27.284
tors. eta vs tors. theta energy: -46.849
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.432 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 99
Temperature: 0.950000
Total energy: -582.554411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.554411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.862044 (E_RNA)
where:
Base-Base interactions energy: -410.953
where: short stacking energy: -162.192
Base-Backbone interact. energy: -0.012
local terms energy: -171.897125
where:
bonds (distance) C4'-P energy: -30.027
bonds (distance) P-C4' energy: -31.738
flat angles C4'-P-C4' energy: -34.249
flat angles P-C4'-P energy: -26.681
tors. eta vs tors. theta energy: -49.202
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 99
Temperature: 1.000000
Total energy: -587.231943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.231943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.386900 (E_RNA)
where:
Base-Base interactions energy: -422.518
where: short stacking energy: -167.473
Base-Backbone interact. energy: -0.048
local terms energy: -165.005585
where:
bonds (distance) C4'-P energy: -31.638
bonds (distance) P-C4' energy: -33.967
flat angles C4'-P-C4' energy: -29.677
flat angles P-C4'-P energy: -21.220
tors. eta vs tors. theta energy: -48.504
Dist. restrs. and SS energy: 0.155 (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: 4
=====================================
Write number: 99
Temperature: 1.050000
Total energy: -565.815553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.815553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.214582 (E_RNA)
where:
Base-Base interactions energy: -402.570
where: short stacking energy: -159.922
Base-Backbone interact. energy: -0.002
local terms energy: -163.642506
where:
bonds (distance) C4'-P energy: -29.142
bonds (distance) P-C4' energy: -34.499
flat angles C4'-P-C4' energy: -31.104
flat angles P-C4'-P energy: -22.019
tors. eta vs tors. theta energy: -46.879
Dist. restrs. and SS energy: 0.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 99
Temperature: 1.100000
Total energy: -560.895789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.895789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.006374 (E_RNA)
where:
Base-Base interactions energy: -414.756
where: short stacking energy: -157.923
Base-Backbone interact. energy: -0.002
local terms energy: -146.249203
where:
bonds (distance) C4'-P energy: -21.388
bonds (distance) P-C4' energy: -29.499
flat angles C4'-P-C4' energy: -28.811
flat angles P-C4'-P energy: -20.899
tors. eta vs tors. theta energy: -45.651
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 99
Temperature: 1.150000
Total energy: -545.179938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.179938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.184840 (E_RNA)
where:
Base-Base interactions energy: -407.030
where: short stacking energy: -158.411
Base-Backbone interact. energy: -0.198
local terms energy: -138.001681
where:
bonds (distance) C4'-P energy: -17.572
bonds (distance) P-C4' energy: -26.627
flat angles C4'-P-C4' energy: -29.506
flat angles P-C4'-P energy: -21.557
tors. eta vs tors. theta energy: -42.739
Dist. restrs. and SS energy: 0.005 (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: 1
=====================================
Write number: 99
Temperature: 1.200000
Total energy: -541.860401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.860401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.147323 (E_RNA)
where:
Base-Base interactions energy: -401.122
where: short stacking energy: -151.013
Base-Backbone interact. energy: -0.007
local terms energy: -141.445401
where:
bonds (distance) C4'-P energy: -24.058
bonds (distance) P-C4' energy: -23.896
flat angles C4'-P-C4' energy: -25.836
flat angles P-C4'-P energy: -22.478
tors. eta vs tors. theta energy: -45.178
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 99
Temperature: 1.250000
Total energy: -483.962252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.962252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.152802 (E_RNA)
where:
Base-Base interactions energy: -351.115
where: short stacking energy: -131.608
Base-Backbone interact. energy: 1.370
local terms energy: -135.407538
where:
bonds (distance) C4'-P energy: -29.742
bonds (distance) P-C4' energy: -28.281
flat angles C4'-P-C4' energy: -26.273
flat angles P-C4'-P energy: -15.786
tors. eta vs tors. theta energy: -35.325
Dist. restrs. and SS energy: 1.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 99
Temperature: 1.300000
Total energy: -533.337034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.337034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.489800 (E_RNA)
where:
Base-Base interactions energy: -394.747
where: short stacking energy: -155.600
Base-Backbone interact. energy: -0.006
local terms energy: -138.735869
where:
bonds (distance) C4'-P energy: -16.272
bonds (distance) P-C4' energy: -23.255
flat angles C4'-P-C4' energy: -33.202
flat angles P-C4'-P energy: -21.199
tors. eta vs tors. theta energy: -44.806
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: 10, replica: 8
=====================================
Write number: 99
Temperature: 1.350000
Total energy: -480.608522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.608522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.453550 (E_RNA)
where:
Base-Base interactions energy: -357.397
where: short stacking energy: -128.250
Base-Backbone interact. energy: 2.528
local terms energy: -126.584036
where:
bonds (distance) C4'-P energy: -25.216
bonds (distance) P-C4' energy: -19.899
flat angles C4'-P-C4' energy: -29.218
flat angles P-C4'-P energy: -17.766
tors. eta vs tors. theta energy: -34.485
Dist. restrs. and SS energy: 0.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 100
Temperature: 0.900000
Total energy: -589.899203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.899203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.160726 (E_RNA)
where:
Base-Base interactions energy: -429.092
where: short stacking energy: -177.307
Base-Backbone interact. energy: -0.123
local terms energy: -160.945781
where:
bonds (distance) C4'-P energy: -29.895
bonds (distance) P-C4' energy: -29.316
flat angles C4'-P-C4' energy: -29.473
flat angles P-C4'-P energy: -23.269
tors. eta vs tors. theta energy: -48.992
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 100
Temperature: 0.950000
Total energy: -583.715074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.715074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.811794 (E_RNA)
where:
Base-Base interactions energy: -420.829
where: short stacking energy: -165.826
Base-Backbone interact. energy: -0.338
local terms energy: -164.195660
where:
bonds (distance) C4'-P energy: -29.727
bonds (distance) P-C4' energy: -25.146
flat angles C4'-P-C4' energy: -34.442
flat angles P-C4'-P energy: -25.679
tors. eta vs tors. theta energy: -49.201
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.551 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 100
Temperature: 1.000000
Total energy: -568.750145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.750145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.038086 (E_RNA)
where:
Base-Base interactions energy: -421.479
where: short stacking energy: -172.249
Base-Backbone interact. energy: -0.363
local terms energy: -147.195785
where:
bonds (distance) C4'-P energy: -17.547
bonds (distance) P-C4' energy: -26.403
flat angles C4'-P-C4' energy: -31.349
flat angles P-C4'-P energy: -23.294
tors. eta vs tors. theta energy: -48.603
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: 5
=====================================
Write number: 100
Temperature: 1.050000
Total energy: -565.283000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.283000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.491382 (E_RNA)
where:
Base-Base interactions energy: -404.832
where: short stacking energy: -157.759
Base-Backbone interact. energy: -0.001
local terms energy: -161.792955
where:
bonds (distance) C4'-P energy: -29.653
bonds (distance) P-C4' energy: -27.315
flat angles C4'-P-C4' energy: -33.172
flat angles P-C4'-P energy: -23.738
tors. eta vs tors. theta energy: -47.914
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.134 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 100
Temperature: 1.100000
Total energy: -567.474204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.474204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.723833 (E_RNA)
where:
Base-Base interactions energy: -409.896
where: short stacking energy: -159.986
Base-Backbone interact. energy: -0.125
local terms energy: -157.702628
where:
bonds (distance) C4'-P energy: -27.065
bonds (distance) P-C4' energy: -23.726
flat angles C4'-P-C4' energy: -32.266
flat angles P-C4'-P energy: -24.134
tors. eta vs tors. theta energy: -50.512
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 100
Temperature: 1.150000
Total energy: -548.010637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.010637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.256296 (E_RNA)
where:
Base-Base interactions energy: -402.309
where: short stacking energy: -154.702
Base-Backbone interact. energy: -0.079
local terms energy: -145.867884
where:
bonds (distance) C4'-P energy: -17.476
bonds (distance) P-C4' energy: -33.391
flat angles C4'-P-C4' energy: -24.815
flat angles P-C4'-P energy: -24.412
tors. eta vs tors. theta energy: -45.773
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: 1
=====================================
Write number: 100
Temperature: 1.200000
Total energy: -532.216074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.216074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.450846 (E_RNA)
where:
Base-Base interactions energy: -390.271
where: short stacking energy: -151.032
Base-Backbone interact. energy: -0.152
local terms energy: -142.661650
where:
bonds (distance) C4'-P energy: -26.379
bonds (distance) P-C4' energy: -20.306
flat angles C4'-P-C4' energy: -29.804
flat angles P-C4'-P energy: -23.467
tors. eta vs tors. theta energy: -42.706
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 100
Temperature: 1.250000
Total energy: -480.708052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.708052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.711621 (E_RNA)
where:
Base-Base interactions energy: -352.439
where: short stacking energy: -134.855
Base-Backbone interact. energy: 0.551
local terms energy: -129.823788
where:
bonds (distance) C4'-P energy: -20.374
bonds (distance) P-C4' energy: -24.940
flat angles C4'-P-C4' energy: -31.348
flat angles P-C4'-P energy: -18.686
tors. eta vs tors. theta energy: -34.476
Dist. restrs. and SS energy: 1.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 100
Temperature: 1.300000
Total energy: -525.761429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.761429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.024735 (E_RNA)
where:
Base-Base interactions energy: -388.163
where: short stacking energy: -155.294
Base-Backbone interact. energy: -0.001
local terms energy: -137.861506
where:
bonds (distance) C4'-P energy: -26.577
bonds (distance) P-C4' energy: -22.038
flat angles C4'-P-C4' energy: -22.479
flat angles P-C4'-P energy: -18.361
tors. eta vs tors. theta energy: -48.407
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 100
Temperature: 1.350000
Total energy: -483.031363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.031363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.382779 (E_RNA)
where:
Base-Base interactions energy: -357.667
where: short stacking energy: -131.882
Base-Backbone interact. energy: -0.911
local terms energy: -125.805412
where:
bonds (distance) C4'-P energy: -20.190
bonds (distance) P-C4' energy: -23.000
flat angles C4'-P-C4' energy: -28.722
flat angles P-C4'-P energy: -17.424
tors. eta vs tors. theta energy: -36.470
Dist. restrs. and SS energy: 1.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 101
Temperature: 0.900000
Total energy: -584.270883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.270883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.495850 (E_RNA)
where:
Base-Base interactions energy: -426.256
where: short stacking energy: -170.141
Base-Backbone interact. energy: -0.823
local terms energy: -157.417344
where:
bonds (distance) C4'-P energy: -25.847
bonds (distance) P-C4' energy: -29.037
flat angles C4'-P-C4' energy: -30.541
flat angles P-C4'-P energy: -23.112
tors. eta vs tors. theta energy: -48.880
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: 3
=====================================
Write number: 101
Temperature: 0.950000
Total energy: -593.100619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.100619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.284528 (E_RNA)
where:
Base-Base interactions energy: -425.685
where: short stacking energy: -173.517
Base-Backbone interact. energy: -0.001
local terms energy: -167.598625
where:
bonds (distance) C4'-P energy: -29.369
bonds (distance) P-C4' energy: -26.691
flat angles C4'-P-C4' energy: -34.298
flat angles P-C4'-P energy: -26.457
tors. eta vs tors. theta energy: -50.784
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: 4
=====================================
Write number: 101
Temperature: 1.000000
Total energy: -573.771566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.771566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.014005 (E_RNA)
where:
Base-Base interactions energy: -418.096
where: short stacking energy: -168.509
Base-Backbone interact. energy: -0.002
local terms energy: -155.915906
where:
bonds (distance) C4'-P energy: -21.999
bonds (distance) P-C4' energy: -30.206
flat angles C4'-P-C4' energy: -32.567
flat angles P-C4'-P energy: -22.549
tors. eta vs tors. theta energy: -48.595
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: 7
=====================================
Write number: 101
Temperature: 1.050000
Total energy: -570.694297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.694297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.742630 (E_RNA)
where:
Base-Base interactions energy: -408.097
where: short stacking energy: -160.518
Base-Backbone interact. energy: 3.318
local terms energy: -165.963940
where:
bonds (distance) C4'-P energy: -31.558
bonds (distance) P-C4' energy: -31.318
flat angles C4'-P-C4' energy: -32.844
flat angles P-C4'-P energy: -21.379
tors. eta vs tors. theta energy: -48.864
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 101
Temperature: 1.100000
Total energy: -550.732158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.732158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.258241 (E_RNA)
where:
Base-Base interactions energy: -402.941
where: short stacking energy: -167.905
Base-Backbone interact. energy: -0.007
local terms energy: -150.510853
where:
bonds (distance) C4'-P energy: -29.369
bonds (distance) P-C4' energy: -25.406
flat angles C4'-P-C4' energy: -27.957
flat angles P-C4'-P energy: -20.197
tors. eta vs tors. theta energy: -47.582
Dist. restrs. and SS energy: 0.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.201 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 101
Temperature: 1.150000
Total energy: -547.455895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.455895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.558771 (E_RNA)
where:
Base-Base interactions energy: -411.427
where: short stacking energy: -160.217
Base-Backbone interact. energy: -0.002
local terms energy: -136.129795
where:
bonds (distance) C4'-P energy: -14.387
bonds (distance) P-C4' energy: -27.754
flat angles C4'-P-C4' energy: -24.631
flat angles P-C4'-P energy: -22.983
tors. eta vs tors. theta energy: -46.375
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: 6
=====================================
Write number: 101
Temperature: 1.200000
Total energy: -540.324428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.324428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.481841 (E_RNA)
where:
Base-Base interactions energy: -397.281
where: short stacking energy: -159.981
Base-Backbone interact. energy: -0.286
local terms energy: -142.915429
where:
bonds (distance) C4'-P energy: -21.477
bonds (distance) P-C4' energy: -26.966
flat angles C4'-P-C4' energy: -29.945
flat angles P-C4'-P energy: -18.503
tors. eta vs tors. theta energy: -46.025
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: 101
Temperature: 1.250000
Total energy: -546.325939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.325939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.891993 (E_RNA)
where:
Base-Base interactions energy: -394.294
where: short stacking energy: -151.150
Base-Backbone interact. energy: -0.008
local terms energy: -152.589936
where:
bonds (distance) C4'-P energy: -25.869
bonds (distance) P-C4' energy: -26.924
flat angles C4'-P-C4' energy: -30.387
flat angles P-C4'-P energy: -24.092
tors. eta vs tors. theta energy: -45.318
Dist. restrs. and SS energy: 0.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 101
Temperature: 1.300000
Total energy: -473.075696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.075696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.775883 (E_RNA)
where:
Base-Base interactions energy: -349.864
where: short stacking energy: -133.210
Base-Backbone interact. energy: -0.398
local terms energy: -123.513791
where:
bonds (distance) C4'-P energy: -20.712
bonds (distance) P-C4' energy: -27.843
flat angles C4'-P-C4' energy: -23.656
flat angles P-C4'-P energy: -18.719
tors. eta vs tors. theta energy: -32.584
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: 10, replica: 8
=====================================
Write number: 101
Temperature: 1.350000
Total energy: -482.969507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.969507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.402499 (E_RNA)
where:
Base-Base interactions energy: -360.685
where: short stacking energy: -137.857
Base-Backbone interact. energy: -0.737
local terms energy: -122.980311
where:
bonds (distance) C4'-P energy: -24.411
bonds (distance) P-C4' energy: -21.027
flat angles C4'-P-C4' energy: -24.397
flat angles P-C4'-P energy: -17.305
tors. eta vs tors. theta energy: -35.839
Dist. restrs. and SS energy: 1.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 102
Temperature: 0.900000
Total energy: -587.246782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.246782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.443225 (E_RNA)
where:
Base-Base interactions energy: -421.335
where: short stacking energy: -164.953
Base-Backbone interact. energy: -0.002
local terms energy: -166.653562
where:
bonds (distance) C4'-P energy: -28.236
bonds (distance) P-C4' energy: -29.821
flat angles C4'-P-C4' energy: -33.400
flat angles P-C4'-P energy: -26.261
tors. eta vs tors. theta energy: -48.935
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 102
Temperature: 0.950000
Total energy: -582.962968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.962968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.286655 (E_RNA)
where:
Base-Base interactions energy: -428.164
where: short stacking energy: -168.629
Base-Backbone interact. energy: -0.193
local terms energy: -154.929856
where:
bonds (distance) C4'-P energy: -23.275
bonds (distance) P-C4' energy: -24.069
flat angles C4'-P-C4' energy: -33.360
flat angles P-C4'-P energy: -25.053
tors. eta vs tors. theta energy: -49.173
Dist. restrs. and SS energy: 0.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 102
Temperature: 1.000000
Total energy: -581.552891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.552891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.743584 (E_RNA)
where:
Base-Base interactions energy: -427.452
where: short stacking energy: -170.605
Base-Backbone interact. energy: -0.008
local terms energy: -154.284430
where:
bonds (distance) C4'-P energy: -27.517
bonds (distance) P-C4' energy: -23.834
flat angles C4'-P-C4' energy: -30.651
flat angles P-C4'-P energy: -22.579
tors. eta vs tors. theta energy: -49.704
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: 4
=====================================
Write number: 102
Temperature: 1.050000
Total energy: -566.234618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.234618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.991137 (E_RNA)
where:
Base-Base interactions energy: -411.092
where: short stacking energy: -165.102
Base-Backbone interact. energy: -0.215
local terms energy: -155.684431
where:
bonds (distance) C4'-P energy: -27.016
bonds (distance) P-C4' energy: -26.175
flat angles C4'-P-C4' energy: -31.489
flat angles P-C4'-P energy: -22.420
tors. eta vs tors. theta energy: -48.585
Dist. restrs. and SS energy: 0.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 102
Temperature: 1.100000
Total energy: -564.657124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.657124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.963296 (E_RNA)
where:
Base-Base interactions energy: -405.117
where: short stacking energy: -158.682
Base-Backbone interact. energy: -0.002
local terms energy: -159.844443
where:
bonds (distance) C4'-P energy: -30.852
bonds (distance) P-C4' energy: -32.410
flat angles C4'-P-C4' energy: -30.223
flat angles P-C4'-P energy: -16.700
tors. eta vs tors. theta energy: -49.659
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: 6, replica: 5
=====================================
Write number: 102
Temperature: 1.150000
Total energy: -551.883669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.883669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.423650 (E_RNA)
where:
Base-Base interactions energy: -402.586
where: short stacking energy: -163.790
Base-Backbone interact. energy: -0.012
local terms energy: -150.663006
where:
bonds (distance) C4'-P energy: -25.565
bonds (distance) P-C4' energy: -27.600
flat angles C4'-P-C4' energy: -27.962
flat angles P-C4'-P energy: -19.608
tors. eta vs tors. theta energy: -49.929
Dist. restrs. and SS energy: 0.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.837 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 102
Temperature: 1.200000
Total energy: -549.523348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.523348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.714090 (E_RNA)
where:
Base-Base interactions energy: -407.177
where: short stacking energy: -162.295
Base-Backbone interact. energy: -0.001
local terms energy: -142.536460
where:
bonds (distance) C4'-P energy: -22.925
bonds (distance) P-C4' energy: -23.057
flat angles C4'-P-C4' energy: -25.965
flat angles P-C4'-P energy: -24.033
tors. eta vs tors. theta energy: -46.557
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: 8, replica: 6
=====================================
Write number: 102
Temperature: 1.250000
Total energy: -512.076718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.076718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.386037 (E_RNA)
where:
Base-Base interactions energy: -382.412
where: short stacking energy: -142.200
Base-Backbone interact. energy: -0.399
local terms energy: -129.574822
where:
bonds (distance) C4'-P energy: -19.893
bonds (distance) P-C4' energy: -25.212
flat angles C4'-P-C4' energy: -22.180
flat angles P-C4'-P energy: -18.849
tors. eta vs tors. theta energy: -43.441
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: 9, replica: 10
=====================================
Write number: 102
Temperature: 1.300000
Total energy: -491.485866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.485866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.876095 (E_RNA)
where:
Base-Base interactions energy: -355.960
where: short stacking energy: -136.054
Base-Backbone interact. energy: 0.551
local terms energy: -138.883255
where:
bonds (distance) C4'-P energy: -22.443
bonds (distance) P-C4' energy: -25.485
flat angles C4'-P-C4' energy: -29.698
flat angles P-C4'-P energy: -21.340
tors. eta vs tors. theta energy: -39.917
Dist. restrs. and SS energy: 1.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.416 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 102
Temperature: 1.350000
Total energy: -460.899406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.899406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.776237 (E_RNA)
where:
Base-Base interactions energy: -351.820
where: short stacking energy: -136.704
Base-Backbone interact. energy: 1.363
local terms energy: -111.319344
where:
bonds (distance) C4'-P energy: -8.559
bonds (distance) P-C4' energy: -17.192
flat angles C4'-P-C4' energy: -26.678
flat angles P-C4'-P energy: -19.801
tors. eta vs tors. theta energy: -39.090
Dist. restrs. and SS energy: 0.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 103
Temperature: 0.900000
Total energy: -593.109380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.109380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.299484 (E_RNA)
where:
Base-Base interactions energy: -432.905
where: short stacking energy: -173.609
Base-Backbone interact. energy: -0.087
local terms energy: -160.307265
where:
bonds (distance) C4'-P energy: -27.029
bonds (distance) P-C4' energy: -30.247
flat angles C4'-P-C4' energy: -31.077
flat angles P-C4'-P energy: -22.961
tors. eta vs tors. theta energy: -48.994
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 103
Temperature: 0.950000
Total energy: -575.440603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.440603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.652233 (E_RNA)
where:
Base-Base interactions energy: -420.332
where: short stacking energy: -166.174
Base-Backbone interact. energy: -0.042
local terms energy: -155.278521
where:
bonds (distance) C4'-P energy: -25.394
bonds (distance) P-C4' energy: -26.158
flat angles C4'-P-C4' energy: -29.732
flat angles P-C4'-P energy: -26.521
tors. eta vs tors. theta energy: -47.474
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 103
Temperature: 1.000000
Total energy: -572.828949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.828949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.200248 (E_RNA)
where:
Base-Base interactions energy: -416.840
where: short stacking energy: -167.656
Base-Backbone interact. energy: -0.252
local terms energy: -156.108101
where:
bonds (distance) C4'-P energy: -27.853
bonds (distance) P-C4' energy: -29.725
flat angles C4'-P-C4' energy: -28.612
flat angles P-C4'-P energy: -18.925
tors. eta vs tors. theta energy: -50.993
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: 4
=====================================
Write number: 103
Temperature: 1.050000
Total energy: -573.131865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.131865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.236063 (E_RNA)
where:
Base-Base interactions energy: -419.345
where: short stacking energy: -165.682
Base-Backbone interact. energy: -0.001
local terms energy: -153.889949
where:
bonds (distance) C4'-P energy: -31.951
bonds (distance) P-C4' energy: -27.855
flat angles C4'-P-C4' energy: -29.895
flat angles P-C4'-P energy: -16.889
tors. eta vs tors. theta energy: -47.301
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: 1
=====================================
Write number: 103
Temperature: 1.100000
Total energy: -562.580950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.580950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.831619 (E_RNA)
where:
Base-Base interactions energy: -402.465
where: short stacking energy: -158.939
Base-Backbone interact. energy: -0.609
local terms energy: -159.758032
where:
bonds (distance) C4'-P energy: -29.233
bonds (distance) P-C4' energy: -29.188
flat angles C4'-P-C4' energy: -32.215
flat angles P-C4'-P energy: -22.758
tors. eta vs tors. theta energy: -46.364
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: 2
=====================================
Write number: 103
Temperature: 1.150000
Total energy: -541.417653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.417653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.264548 (E_RNA)
where:
Base-Base interactions energy: -400.226
where: short stacking energy: -157.122
Base-Backbone interact. energy: -0.022
local terms energy: -142.016592
where:
bonds (distance) C4'-P energy: -27.607
bonds (distance) P-C4' energy: -19.748
flat angles C4'-P-C4' energy: -28.731
flat angles P-C4'-P energy: -22.155
tors. eta vs tors. theta energy: -43.776
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: 5
=====================================
Write number: 103
Temperature: 1.200000
Total energy: -542.077789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.077789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.220069 (E_RNA)
where:
Base-Base interactions energy: -416.104
where: short stacking energy: -159.127
Base-Backbone interact. energy: -0.170
local terms energy: -126.711060
where:
bonds (distance) C4'-P energy: -15.896
bonds (distance) P-C4' energy: -28.042
flat angles C4'-P-C4' energy: -28.572
flat angles P-C4'-P energy: -10.730
tors. eta vs tors. theta energy: -43.472
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.765 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 103
Temperature: 1.250000
Total energy: -536.070168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.070168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.361390 (E_RNA)
where:
Base-Base interactions energy: -388.651
where: short stacking energy: -152.392
Base-Backbone interact. energy: -0.578
local terms energy: -147.132197
where:
bonds (distance) C4'-P energy: -22.881
bonds (distance) P-C4' energy: -25.377
flat angles C4'-P-C4' energy: -34.340
flat angles P-C4'-P energy: -21.354
tors. eta vs tors. theta energy: -43.180
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: 9, replica: 10
=====================================
Write number: 103
Temperature: 1.300000
Total energy: -474.042312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.042312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.928404 (E_RNA)
where:
Base-Base interactions energy: -349.399
where: short stacking energy: -128.442
Base-Backbone interact. energy: -0.696
local terms energy: -124.833808
where:
bonds (distance) C4'-P energy: -17.751
bonds (distance) P-C4' energy: -27.121
flat angles C4'-P-C4' energy: -28.426
flat angles P-C4'-P energy: -19.704
tors. eta vs tors. theta energy: -31.831
Dist. restrs. and SS energy: 0.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 103
Temperature: 1.350000
Total energy: -478.767578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.767578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.954371 (E_RNA)
where:
Base-Base interactions energy: -368.906
where: short stacking energy: -138.631
Base-Backbone interact. energy: 1.026
local terms energy: -111.074315
where:
bonds (distance) C4'-P energy: -22.387
bonds (distance) P-C4' energy: -14.442
flat angles C4'-P-C4' energy: -22.998
flat angles P-C4'-P energy: -18.462
tors. eta vs tors. theta energy: -32.786
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: 1, replica: 7
=====================================
Write number: 104
Temperature: 0.900000
Total energy: -587.474701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.474701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.672693 (E_RNA)
where:
Base-Base interactions energy: -430.917
where: short stacking energy: -171.247
Base-Backbone interact. energy: -0.042
local terms energy: -156.713866
where:
bonds (distance) C4'-P energy: -25.121
bonds (distance) P-C4' energy: -23.561
flat angles C4'-P-C4' energy: -33.936
flat angles P-C4'-P energy: -23.652
tors. eta vs tors. theta energy: -50.443
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: 2, replica: 3
=====================================
Write number: 104
Temperature: 0.950000
Total energy: -585.160888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.160888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.509138 (E_RNA)
where:
Base-Base interactions energy: -427.617
where: short stacking energy: -175.046
Base-Backbone interact. energy: -0.588
local terms energy: -158.012333
where:
bonds (distance) C4'-P energy: -22.691
bonds (distance) P-C4' energy: -28.977
flat angles C4'-P-C4' energy: -32.585
flat angles P-C4'-P energy: -23.370
tors. eta vs tors. theta energy: -50.390
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.708 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 104
Temperature: 1.000000
Total energy: -577.710579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.710579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.899990 (E_RNA)
where:
Base-Base interactions energy: -416.226
where: short stacking energy: -166.449
Base-Backbone interact. energy: 0.071
local terms energy: -161.744109
where:
bonds (distance) C4'-P energy: -24.255
bonds (distance) P-C4' energy: -29.768
flat angles C4'-P-C4' energy: -32.107
flat angles P-C4'-P energy: -27.262
tors. eta vs tors. theta energy: -48.352
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 104
Temperature: 1.050000
Total energy: -578.224276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.224276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.648022 (E_RNA)
where:
Base-Base interactions energy: -419.490
where: short stacking energy: -176.903
Base-Backbone interact. energy: -0.025
local terms energy: -159.132204
where:
bonds (distance) C4'-P energy: -27.886
bonds (distance) P-C4' energy: -25.515
flat angles C4'-P-C4' energy: -35.194
flat angles P-C4'-P energy: -22.341
tors. eta vs tors. theta energy: -48.195
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: 1
=====================================
Write number: 104
Temperature: 1.100000
Total energy: -561.299901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.299901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.777243 (E_RNA)
where:
Base-Base interactions energy: -412.782
where: short stacking energy: -168.115
Base-Backbone interact. energy: -0.219
local terms energy: -148.775868
where:
bonds (distance) C4'-P energy: -22.208
bonds (distance) P-C4' energy: -29.840
flat angles C4'-P-C4' energy: -32.438
flat angles P-C4'-P energy: -17.978
tors. eta vs tors. theta energy: -46.311
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: 2
=====================================
Write number: 104
Temperature: 1.150000
Total energy: -552.655274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.655274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.095841 (E_RNA)
where:
Base-Base interactions energy: -402.008
where: short stacking energy: -158.723
Base-Backbone interact. energy: -0.043
local terms energy: -151.044729
where:
bonds (distance) C4'-P energy: -26.843
bonds (distance) P-C4' energy: -26.682
flat angles C4'-P-C4' energy: -29.239
flat angles P-C4'-P energy: -20.783
tors. eta vs tors. theta energy: -47.499
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: 6
=====================================
Write number: 104
Temperature: 1.200000
Total energy: -550.443138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.443138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.619302 (E_RNA)
where:
Base-Base interactions energy: -407.047
where: short stacking energy: -156.542
Base-Backbone interact. energy: -0.052
local terms energy: -143.520720
where:
bonds (distance) C4'-P energy: -18.271
bonds (distance) P-C4' energy: -22.072
flat angles C4'-P-C4' energy: -32.152
flat angles P-C4'-P energy: -27.719
tors. eta vs tors. theta energy: -43.307
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 104
Temperature: 1.250000
Total energy: -530.946364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.946364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.384362 (E_RNA)
where:
Base-Base interactions energy: -388.406
where: short stacking energy: -151.156
Base-Backbone interact. energy: -0.017
local terms energy: -142.960904
where:
bonds (distance) C4'-P energy: -20.079
bonds (distance) P-C4' energy: -23.745
flat angles C4'-P-C4' energy: -33.773
flat angles P-C4'-P energy: -21.528
tors. eta vs tors. theta energy: -43.837
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 104
Temperature: 1.300000
Total energy: -477.550310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.550310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.913441 (E_RNA)
where:
Base-Base interactions energy: -360.681
where: short stacking energy: -131.681
Base-Backbone interact. energy: 3.290
local terms energy: -121.521875
where:
bonds (distance) C4'-P energy: -24.242
bonds (distance) P-C4' energy: -19.998
flat angles C4'-P-C4' energy: -22.882
flat angles P-C4'-P energy: -20.624
tors. eta vs tors. theta energy: -33.775
Dist. restrs. and SS energy: 1.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 104
Temperature: 1.350000
Total energy: -491.911048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.911048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.593565 (E_RNA)
where:
Base-Base interactions energy: -363.695
where: short stacking energy: -138.828
Base-Backbone interact. energy: -0.455
local terms energy: -128.536825
where:
bonds (distance) C4'-P energy: -17.086
bonds (distance) P-C4' energy: -26.336
flat angles C4'-P-C4' energy: -32.005
flat angles P-C4'-P energy: -19.875
tors. eta vs tors. theta energy: -33.234
Dist. restrs. and SS energy: 0.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 105
Temperature: 0.900000
Total energy: -585.475672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.475672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.614240 (E_RNA)
where:
Base-Base interactions energy: -417.885
where: short stacking energy: -165.475
Base-Backbone interact. energy: -0.912
local terms energy: -166.816851
where:
bonds (distance) C4'-P energy: -27.827
bonds (distance) P-C4' energy: -31.873
flat angles C4'-P-C4' energy: -33.307
flat angles P-C4'-P energy: -24.539
tors. eta vs tors. theta energy: -49.272
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 105
Temperature: 0.950000
Total energy: -587.565881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.565881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.705768 (E_RNA)
where:
Base-Base interactions energy: -422.574
where: short stacking energy: -166.635
Base-Backbone interact. energy: -0.400
local terms energy: -164.732038
where:
bonds (distance) C4'-P energy: -26.815
bonds (distance) P-C4' energy: -30.345
flat angles C4'-P-C4' energy: -32.708
flat angles P-C4'-P energy: -26.438
tors. eta vs tors. theta energy: -48.426
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 105
Temperature: 1.000000
Total energy: -574.250471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.250471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.412366 (E_RNA)
where:
Base-Base interactions energy: -417.856
where: short stacking energy: -171.341
Base-Backbone interact. energy: -0.205
local terms energy: -156.351172
where:
bonds (distance) C4'-P energy: -25.298
bonds (distance) P-C4' energy: -30.773
flat angles C4'-P-C4' energy: -34.566
flat angles P-C4'-P energy: -16.566
tors. eta vs tors. theta energy: -49.149
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: 105
Temperature: 1.050000
Total energy: -565.937869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.937869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.079684 (E_RNA)
where:
Base-Base interactions energy: -405.205
where: short stacking energy: -163.136
Base-Backbone interact. energy: -0.003
local terms energy: -160.871913
where:
bonds (distance) C4'-P energy: -28.488
bonds (distance) P-C4' energy: -33.335
flat angles C4'-P-C4' energy: -28.319
flat angles P-C4'-P energy: -22.439
tors. eta vs tors. theta energy: -48.291
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: 9
=====================================
Write number: 105
Temperature: 1.100000
Total energy: -572.654614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.654614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.290174 (E_RNA)
where:
Base-Base interactions energy: -421.503
where: short stacking energy: -168.135
Base-Backbone interact. energy: -0.032
local terms energy: -151.755250
where:
bonds (distance) C4'-P energy: -25.258
bonds (distance) P-C4' energy: -27.248
flat angles C4'-P-C4' energy: -30.603
flat angles P-C4'-P energy: -19.317
tors. eta vs tors. theta energy: -49.329
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: 6
=====================================
Write number: 105
Temperature: 1.150000
Total energy: -556.386179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.386179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.468786 (E_RNA)
where:
Base-Base interactions energy: -403.953
where: short stacking energy: -157.833
Base-Backbone interact. energy: -0.280
local terms energy: -154.249808
where:
bonds (distance) C4'-P energy: -28.410
bonds (distance) P-C4' energy: -23.208
flat angles C4'-P-C4' energy: -31.645
flat angles P-C4'-P energy: -24.485
tors. eta vs tors. theta energy: -46.503
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.014 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 105
Temperature: 1.200000
Total energy: -545.352261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.352261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.594085 (E_RNA)
where:
Base-Base interactions energy: -392.096
where: short stacking energy: -156.670
Base-Backbone interact. energy: -0.001
local terms energy: -153.496357
where:
bonds (distance) C4'-P energy: -25.884
bonds (distance) P-C4' energy: -28.263
flat angles C4'-P-C4' energy: -29.230
flat angles P-C4'-P energy: -24.319
tors. eta vs tors. theta energy: -45.800
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: 5
=====================================
Write number: 105
Temperature: 1.250000
Total energy: -531.932887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.932887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.229285 (E_RNA)
where:
Base-Base interactions energy: -382.351
where: short stacking energy: -154.309
Base-Backbone interact. energy: -0.259
local terms energy: -150.445681
where:
bonds (distance) C4'-P energy: -25.787
bonds (distance) P-C4' energy: -29.180
flat angles C4'-P-C4' energy: -28.439
flat angles P-C4'-P energy: -20.504
tors. eta vs tors. theta energy: -46.535
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.826 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 105
Temperature: 1.300000
Total energy: -494.283185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.283185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.379530 (E_RNA)
where:
Base-Base interactions energy: -368.611
where: short stacking energy: -138.033
Base-Backbone interact. energy: 4.673
local terms energy: -131.897956
where:
bonds (distance) C4'-P energy: -20.788
bonds (distance) P-C4' energy: -28.912
flat angles C4'-P-C4' energy: -28.715
flat angles P-C4'-P energy: -16.716
tors. eta vs tors. theta energy: -36.768
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.457 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 105
Temperature: 1.350000
Total energy: -459.610114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.610114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.209898 (E_RNA)
where:
Base-Base interactions energy: -334.033
where: short stacking energy: -121.614
Base-Backbone interact. energy: 2.814
local terms energy: -128.991230
where:
bonds (distance) C4'-P energy: -24.703
bonds (distance) P-C4' energy: -27.049
flat angles C4'-P-C4' energy: -20.514
flat angles P-C4'-P energy: -20.957
tors. eta vs tors. theta energy: -35.767
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: 1, replica: 7
=====================================
Write number: 106
Temperature: 0.900000
Total energy: -589.995800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.995800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.127311 (E_RNA)
where:
Base-Base interactions energy: -423.350
where: short stacking energy: -167.598
Base-Backbone interact. energy: -0.123
local terms energy: -166.654635
where:
bonds (distance) C4'-P energy: -28.397
bonds (distance) P-C4' energy: -31.761
flat angles C4'-P-C4' energy: -31.300
flat angles P-C4'-P energy: -25.087
tors. eta vs tors. theta energy: -50.109
Dist. restrs. and SS energy: 0.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 106
Temperature: 0.950000
Total energy: -585.356481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.356481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.419959 (E_RNA)
where:
Base-Base interactions energy: -422.477
where: short stacking energy: -167.752
Base-Backbone interact. energy: -0.000
local terms energy: -162.942226
where:
bonds (distance) C4'-P energy: -26.396
bonds (distance) P-C4' energy: -28.264
flat angles C4'-P-C4' energy: -31.453
flat angles P-C4'-P energy: -25.656
tors. eta vs tors. theta energy: -51.173
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 106
Temperature: 1.000000
Total energy: -580.226315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.226315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.478848 (E_RNA)
where:
Base-Base interactions energy: -419.294
where: short stacking energy: -167.079
Base-Backbone interact. energy: -0.000
local terms energy: -161.184363
where:
bonds (distance) C4'-P energy: -30.415
bonds (distance) P-C4' energy: -27.789
flat angles C4'-P-C4' energy: -30.742
flat angles P-C4'-P energy: -27.209
tors. eta vs tors. theta energy: -45.030
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: 106
Temperature: 1.050000
Total energy: -570.670450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.670450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.744033 (E_RNA)
where:
Base-Base interactions energy: -419.436
where: short stacking energy: -167.108
Base-Backbone interact. energy: -0.416
local terms energy: -150.891284
where:
bonds (distance) C4'-P energy: -20.371
bonds (distance) P-C4' energy: -33.061
flat angles C4'-P-C4' energy: -31.141
flat angles P-C4'-P energy: -16.640
tors. eta vs tors. theta energy: -49.679
Dist. restrs. and SS energy: 0.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 106
Temperature: 1.100000
Total energy: -564.591047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.591047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.020375 (E_RNA)
where:
Base-Base interactions energy: -414.511
where: short stacking energy: -168.744
Base-Backbone interact. energy: -0.001
local terms energy: -150.507477
where:
bonds (distance) C4'-P energy: -19.556
bonds (distance) P-C4' energy: -26.486
flat angles C4'-P-C4' energy: -34.485
flat angles P-C4'-P energy: -23.146
tors. eta vs tors. theta energy: -46.835
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: 6, replica: 6
=====================================
Write number: 106
Temperature: 1.150000
Total energy: -543.592685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.592685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.859093 (E_RNA)
where:
Base-Base interactions energy: -401.079
where: short stacking energy: -157.700
Base-Backbone interact. energy: -0.002
local terms energy: -142.778697
where:
bonds (distance) C4'-P energy: -17.669
bonds (distance) P-C4' energy: -20.942
flat angles C4'-P-C4' energy: -30.908
flat angles P-C4'-P energy: -24.272
tors. eta vs tors. theta energy: -48.989
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 106
Temperature: 1.200000
Total energy: -547.836897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.836897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.215490 (E_RNA)
where:
Base-Base interactions energy: -405.483
where: short stacking energy: -153.389
Base-Backbone interact. energy: -0.097
local terms energy: -142.635246
where:
bonds (distance) C4'-P energy: -25.060
bonds (distance) P-C4' energy: -22.313
flat angles C4'-P-C4' energy: -28.532
flat angles P-C4'-P energy: -21.202
tors. eta vs tors. theta energy: -45.528
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: 8, replica: 2
=====================================
Write number: 106
Temperature: 1.250000
Total energy: -538.356810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.356810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.153437 (E_RNA)
where:
Base-Base interactions energy: -405.338
where: short stacking energy: -161.050
Base-Backbone interact. energy: -0.592
local terms energy: -133.222492
where:
bonds (distance) C4'-P energy: -27.415
bonds (distance) P-C4' energy: -16.963
flat angles C4'-P-C4' energy: -28.278
flat angles P-C4'-P energy: -14.518
tors. eta vs tors. theta energy: -46.048
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: 8
=====================================
Write number: 106
Temperature: 1.300000
Total energy: -480.658190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.658190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.275563 (E_RNA)
where:
Base-Base interactions energy: -356.900
where: short stacking energy: -127.572
Base-Backbone interact. energy: 0.910
local terms energy: -127.284944
where:
bonds (distance) C4'-P energy: -26.572
bonds (distance) P-C4' energy: -19.791
flat angles C4'-P-C4' energy: -29.660
flat angles P-C4'-P energy: -18.048
tors. eta vs tors. theta energy: -33.215
Dist. restrs. and SS energy: 2.617 (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: 10
=====================================
Write number: 106
Temperature: 1.350000
Total energy: -473.538930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.538930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.894115 (E_RNA)
where:
Base-Base interactions energy: -349.495
where: short stacking energy: -132.341
Base-Backbone interact. energy: -0.535
local terms energy: -127.948041
where:
bonds (distance) C4'-P energy: -20.086
bonds (distance) P-C4' energy: -27.641
flat angles C4'-P-C4' energy: -26.024
flat angles P-C4'-P energy: -20.815
tors. eta vs tors. theta energy: -33.382
Dist. restrs. and SS energy: 2.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.083 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 107
Temperature: 0.900000
Total energy: -585.941394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.941394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.015963 (E_RNA)
where:
Base-Base interactions energy: -417.662
where: short stacking energy: -165.906
Base-Backbone interact. energy: -0.608
local terms energy: -168.116431
where:
bonds (distance) C4'-P energy: -29.121
bonds (distance) P-C4' energy: -29.844
flat angles C4'-P-C4' energy: -32.426
flat angles P-C4'-P energy: -29.428
tors. eta vs tors. theta energy: -47.297
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 107
Temperature: 0.950000
Total energy: -579.832589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.832589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.051934 (E_RNA)
where:
Base-Base interactions energy: -419.059
where: short stacking energy: -168.357
Base-Backbone interact. energy: -0.011
local terms energy: -160.982644
where:
bonds (distance) C4'-P energy: -26.520
bonds (distance) P-C4' energy: -29.732
flat angles C4'-P-C4' energy: -28.399
flat angles P-C4'-P energy: -27.073
tors. eta vs tors. theta energy: -49.257
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 107
Temperature: 1.000000
Total energy: -574.462651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.462651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.633391 (E_RNA)
where:
Base-Base interactions energy: -413.511
where: short stacking energy: -165.341
Base-Backbone interact. energy: -0.004
local terms energy: -161.118373
where:
bonds (distance) C4'-P energy: -30.579
bonds (distance) P-C4' energy: -25.542
flat angles C4'-P-C4' energy: -31.299
flat angles P-C4'-P energy: -24.603
tors. eta vs tors. theta energy: -49.096
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: 9
=====================================
Write number: 107
Temperature: 1.050000
Total energy: -563.154594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.154594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.309230 (E_RNA)
where:
Base-Base interactions energy: -411.675
where: short stacking energy: -161.680
Base-Backbone interact. energy: -0.240
local terms energy: -151.394100
where:
bonds (distance) C4'-P energy: -24.638
bonds (distance) P-C4' energy: -25.336
flat angles C4'-P-C4' energy: -33.784
flat angles P-C4'-P energy: -23.887
tors. eta vs tors. theta energy: -43.749
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: 3
=====================================
Write number: 107
Temperature: 1.100000
Total energy: -553.337248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.337248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.853989 (E_RNA)
where:
Base-Base interactions energy: -404.179
where: short stacking energy: -159.313
Base-Backbone interact. energy: -0.288
local terms energy: -149.387355
where:
bonds (distance) C4'-P energy: -25.846
bonds (distance) P-C4' energy: -25.070
flat angles C4'-P-C4' energy: -30.713
flat angles P-C4'-P energy: -21.095
tors. eta vs tors. theta energy: -46.663
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: 5
=====================================
Write number: 107
Temperature: 1.150000
Total energy: -573.183262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.183262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.504566 (E_RNA)
where:
Base-Base interactions energy: -417.156
where: short stacking energy: -166.033
Base-Backbone interact. energy: -0.079
local terms energy: -158.157077
where:
bonds (distance) C4'-P energy: -26.442
bonds (distance) P-C4' energy: -26.853
flat angles C4'-P-C4' energy: -32.090
flat angles P-C4'-P energy: -23.521
tors. eta vs tors. theta energy: -49.252
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.887 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 107
Temperature: 1.200000
Total energy: -551.813307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.813307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.078327 (E_RNA)
where:
Base-Base interactions energy: -399.422
where: short stacking energy: -156.456
Base-Backbone interact. energy: -0.410
local terms energy: -152.246742
where:
bonds (distance) C4'-P energy: -22.568
bonds (distance) P-C4' energy: -28.051
flat angles C4'-P-C4' energy: -33.327
flat angles P-C4'-P energy: -20.765
tors. eta vs tors. theta energy: -47.536
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 107
Temperature: 1.250000
Total energy: -556.300899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.300899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.687731 (E_RNA)
where:
Base-Base interactions energy: -409.571
where: short stacking energy: -162.569
Base-Backbone interact. energy: -0.014
local terms energy: -147.102745
where:
bonds (distance) C4'-P energy: -28.093
bonds (distance) P-C4' energy: -18.054
flat angles C4'-P-C4' energy: -30.425
flat angles P-C4'-P energy: -22.706
tors. eta vs tors. theta energy: -47.825
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: 9, replica: 8
=====================================
Write number: 107
Temperature: 1.300000
Total energy: -484.210277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.210277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.697953 (E_RNA)
where:
Base-Base interactions energy: -358.118
where: short stacking energy: -137.315
Base-Backbone interact. energy: 1.895
local terms energy: -128.475003
where:
bonds (distance) C4'-P energy: -22.397
bonds (distance) P-C4' energy: -26.748
flat angles C4'-P-C4' energy: -27.377
flat angles P-C4'-P energy: -16.455
tors. eta vs tors. theta energy: -35.498
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: 10, replica: 10
=====================================
Write number: 107
Temperature: 1.350000
Total energy: -459.323774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.323774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.442948 (E_RNA)
where:
Base-Base interactions energy: -341.757
where: short stacking energy: -130.139
Base-Backbone interact. energy: -0.742
local terms energy: -122.944117
where:
bonds (distance) C4'-P energy: -23.484
bonds (distance) P-C4' energy: -16.828
flat angles C4'-P-C4' energy: -27.372
flat angles P-C4'-P energy: -21.671
tors. eta vs tors. theta energy: -33.588
Dist. restrs. and SS energy: 6.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 108
Temperature: 0.900000
Total energy: -589.730332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.730332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.762232 (E_RNA)
where:
Base-Base interactions energy: -432.521
where: short stacking energy: -169.245
Base-Backbone interact. energy: -0.004
local terms energy: -157.237543
where:
bonds (distance) C4'-P energy: -28.750
bonds (distance) P-C4' energy: -31.185
flat angles C4'-P-C4' energy: -28.050
flat angles P-C4'-P energy: -20.320
tors. eta vs tors. theta energy: -48.933
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: 7
=====================================
Write number: 108
Temperature: 0.950000
Total energy: -585.462447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.462447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.567015 (E_RNA)
where:
Base-Base interactions energy: -422.664
where: short stacking energy: -165.536
Base-Backbone interact. energy: -0.002
local terms energy: -162.901382
where:
bonds (distance) C4'-P energy: -28.738
bonds (distance) P-C4' energy: -27.868
flat angles C4'-P-C4' energy: -33.011
flat angles P-C4'-P energy: -25.018
tors. eta vs tors. theta energy: -48.267
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 108
Temperature: 1.000000
Total energy: -582.786618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.786618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.141868 (E_RNA)
where:
Base-Base interactions energy: -419.125
where: short stacking energy: -166.525
Base-Backbone interact. energy: -0.002
local terms energy: -164.014842
where:
bonds (distance) C4'-P energy: -31.297
bonds (distance) P-C4' energy: -27.151
flat angles C4'-P-C4' energy: -33.493
flat angles P-C4'-P energy: -23.718
tors. eta vs tors. theta energy: -48.357
Dist. restrs. and SS energy: 0.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 108
Temperature: 1.050000
Total energy: -563.959750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.959750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.271789 (E_RNA)
where:
Base-Base interactions energy: -416.352
where: short stacking energy: -161.801
Base-Backbone interact. energy: -0.107
local terms energy: -147.813513
where:
bonds (distance) C4'-P energy: -22.799
bonds (distance) P-C4' energy: -24.021
flat angles C4'-P-C4' energy: -30.940
flat angles P-C4'-P energy: -22.083
tors. eta vs tors. theta energy: -47.970
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 108
Temperature: 1.100000
Total energy: -572.826561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.826561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.149992 (E_RNA)
where:
Base-Base interactions energy: -414.008
where: short stacking energy: -169.239
Base-Backbone interact. energy: -0.043
local terms energy: -160.684850
where:
bonds (distance) C4'-P energy: -27.299
bonds (distance) P-C4' energy: -27.685
flat angles C4'-P-C4' energy: -32.527
flat angles P-C4'-P energy: -21.219
tors. eta vs tors. theta energy: -51.955
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.587 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 108
Temperature: 1.150000
Total energy: -559.346926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.346926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.696565 (E_RNA)
where:
Base-Base interactions energy: -408.417
where: short stacking energy: -158.551
Base-Backbone interact. energy: -0.005
local terms energy: -151.274061
where:
bonds (distance) C4'-P energy: -29.087
bonds (distance) P-C4' energy: -23.275
flat angles C4'-P-C4' energy: -28.148
flat angles P-C4'-P energy: -24.893
tors. eta vs tors. theta energy: -45.871
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 108
Temperature: 1.200000
Total energy: -552.380734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.380734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.767775 (E_RNA)
where:
Base-Base interactions energy: -400.581
where: short stacking energy: -155.051
Base-Backbone interact. energy: 1.474
local terms energy: -153.660475
where:
bonds (distance) C4'-P energy: -28.673
bonds (distance) P-C4' energy: -30.660
flat angles C4'-P-C4' energy: -28.294
flat angles P-C4'-P energy: -20.737
tors. eta vs tors. theta energy: -45.296
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: 8, replica: 2
=====================================
Write number: 108
Temperature: 1.250000
Total energy: -532.503676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.503676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.860053 (E_RNA)
where:
Base-Base interactions energy: -383.633
where: short stacking energy: -147.992
Base-Backbone interact. energy: -0.217
local terms energy: -149.010377
where:
bonds (distance) C4'-P energy: -29.402
bonds (distance) P-C4' energy: -19.355
flat angles C4'-P-C4' energy: -32.684
flat angles P-C4'-P energy: -21.424
tors. eta vs tors. theta energy: -46.145
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: 10
=====================================
Write number: 108
Temperature: 1.300000
Total energy: -432.303137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.303137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.698165 (E_RNA)
where:
Base-Base interactions energy: -330.191
where: short stacking energy: -119.946
Base-Backbone interact. energy: -0.274
local terms energy: -105.385739
where:
bonds (distance) C4'-P energy: -24.769
bonds (distance) P-C4' energy: -18.395
flat angles C4'-P-C4' energy: -27.680
flat angles P-C4'-P energy: -6.677
tors. eta vs tors. theta energy: -27.865
Dist. restrs. and SS energy: 2.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.152 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 108
Temperature: 1.350000
Total energy: -474.194889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.194889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.079727 (E_RNA)
where:
Base-Base interactions energy: -353.749
where: short stacking energy: -134.513
Base-Backbone interact. energy: 1.802
local terms energy: -123.133159
where:
bonds (distance) C4'-P energy: -21.832
bonds (distance) P-C4' energy: -24.801
flat angles C4'-P-C4' energy: -29.782
flat angles P-C4'-P energy: -18.567
tors. eta vs tors. theta energy: -28.152
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: 1, replica: 4
=====================================
Write number: 109
Temperature: 0.900000
Total energy: -587.391474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.391474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.532372 (E_RNA)
where:
Base-Base interactions energy: -423.805
where: short stacking energy: -167.564
Base-Backbone interact. energy: -0.003
local terms energy: -163.724647
where:
bonds (distance) C4'-P energy: -27.828
bonds (distance) P-C4' energy: -31.702
flat angles C4'-P-C4' energy: -33.854
flat angles P-C4'-P energy: -21.292
tors. eta vs tors. theta energy: -49.049
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: 1
=====================================
Write number: 109
Temperature: 0.950000
Total energy: -592.724857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.724857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.926705 (E_RNA)
where:
Base-Base interactions energy: -422.856
where: short stacking energy: -168.193
Base-Backbone interact. energy: -0.592
local terms energy: -169.658605
where:
bonds (distance) C4'-P energy: -32.399
bonds (distance) P-C4' energy: -32.594
flat angles C4'-P-C4' energy: -32.391
flat angles P-C4'-P energy: -23.140
tors. eta vs tors. theta energy: -49.135
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 109
Temperature: 1.000000
Total energy: -578.944037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.944037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.467798 (E_RNA)
where:
Base-Base interactions energy: -425.337
where: short stacking energy: -172.035
Base-Backbone interact. energy: -0.636
local terms energy: -154.065113
where:
bonds (distance) C4'-P energy: -23.105
bonds (distance) P-C4' energy: -24.667
flat angles C4'-P-C4' energy: -31.859
flat angles P-C4'-P energy: -27.161
tors. eta vs tors. theta energy: -47.273
Dist. restrs. and SS energy: 0.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 109
Temperature: 1.050000
Total energy: -576.202882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.202882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.529690 (E_RNA)
where:
Base-Base interactions energy: -414.028
where: short stacking energy: -166.577
Base-Backbone interact. energy: -0.253
local terms energy: -162.248233
where:
bonds (distance) C4'-P energy: -25.058
bonds (distance) P-C4' energy: -29.580
flat angles C4'-P-C4' energy: -33.982
flat angles P-C4'-P energy: -23.353
tors. eta vs tors. theta energy: -50.275
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: 9
=====================================
Write number: 109
Temperature: 1.100000
Total energy: -552.700067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.700067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.904705 (E_RNA)
where:
Base-Base interactions energy: -417.432
where: short stacking energy: -166.171
Base-Backbone interact. energy: -0.001
local terms energy: -135.472443
where:
bonds (distance) C4'-P energy: -22.748
bonds (distance) P-C4' energy: -26.625
flat angles C4'-P-C4' energy: -23.779
flat angles P-C4'-P energy: -19.807
tors. eta vs tors. theta energy: -42.514
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 109
Temperature: 1.150000
Total energy: -538.833360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.833360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.037175 (E_RNA)
where:
Base-Base interactions energy: -400.699
where: short stacking energy: -160.529
Base-Backbone interact. energy: -0.027
local terms energy: -138.381911
where:
bonds (distance) C4'-P energy: -20.946
bonds (distance) P-C4' energy: -24.135
flat angles C4'-P-C4' energy: -28.341
flat angles P-C4'-P energy: -19.765
tors. eta vs tors. theta energy: -45.194
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 109
Temperature: 1.200000
Total energy: -549.767819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.767819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.064372 (E_RNA)
where:
Base-Base interactions energy: -400.234
where: short stacking energy: -163.255
Base-Backbone interact. energy: -0.577
local terms energy: -149.253663
where:
bonds (distance) C4'-P energy: -30.787
bonds (distance) P-C4' energy: -25.811
flat angles C4'-P-C4' energy: -26.878
flat angles P-C4'-P energy: -14.947
tors. eta vs tors. theta energy: -50.831
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 109
Temperature: 1.250000
Total energy: -534.197500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.197500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.439627 (E_RNA)
where:
Base-Base interactions energy: -399.930
where: short stacking energy: -154.905
Base-Backbone interact. energy: 0.061
local terms energy: -134.571378
where:
bonds (distance) C4'-P energy: -21.028
bonds (distance) P-C4' energy: -22.785
flat angles C4'-P-C4' energy: -25.181
flat angles P-C4'-P energy: -18.451
tors. eta vs tors. theta energy: -47.127
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: 9, replica: 10
=====================================
Write number: 109
Temperature: 1.300000
Total energy: -453.968496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.968496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.384777 (E_RNA)
where:
Base-Base interactions energy: -329.994
where: short stacking energy: -115.605
Base-Backbone interact. energy: -1.251
local terms energy: -124.442069
where:
bonds (distance) C4'-P energy: -25.351
bonds (distance) P-C4' energy: -23.956
flat angles C4'-P-C4' energy: -26.047
flat angles P-C4'-P energy: -18.749
tors. eta vs tors. theta energy: -30.339
Dist. restrs. and SS energy: 1.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 109
Temperature: 1.350000
Total energy: -460.003267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.003267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.995726 (E_RNA)
where:
Base-Base interactions energy: -340.141
where: short stacking energy: -127.567
Base-Backbone interact. energy: 0.283
local terms energy: -126.137694
where:
bonds (distance) C4'-P energy: -17.508
bonds (distance) P-C4' energy: -27.006
flat angles C4'-P-C4' energy: -30.515
flat angles P-C4'-P energy: -19.944
tors. eta vs tors. theta energy: -31.163
Dist. restrs. and SS energy: 5.992 (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: 1
=====================================
Write number: 110
Temperature: 0.900000
Total energy: -592.968683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.968683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.193603 (E_RNA)
where:
Base-Base interactions energy: -428.501
where: short stacking energy: -173.804
Base-Backbone interact. energy: -0.030
local terms energy: -164.662376
where:
bonds (distance) C4'-P energy: -26.736
bonds (distance) P-C4' energy: -30.177
flat angles C4'-P-C4' energy: -37.910
flat angles P-C4'-P energy: -19.906
tors. eta vs tors. theta energy: -49.933
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: 4
=====================================
Write number: 110
Temperature: 0.950000
Total energy: -580.156339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.156339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.528031 (E_RNA)
where:
Base-Base interactions energy: -420.411
where: short stacking energy: -168.206
Base-Backbone interact. energy: -0.043
local terms energy: -160.073901
where:
bonds (distance) C4'-P energy: -25.304
bonds (distance) P-C4' energy: -32.813
flat angles C4'-P-C4' energy: -31.813
flat angles P-C4'-P energy: -23.836
tors. eta vs tors. theta energy: -46.308
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 110
Temperature: 1.000000
Total energy: -569.699286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.699286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.778261 (E_RNA)
where:
Base-Base interactions energy: -413.812
where: short stacking energy: -161.765
Base-Backbone interact. energy: -0.003
local terms energy: -156.529639
where:
bonds (distance) C4'-P energy: -28.276
bonds (distance) P-C4' energy: -24.199
flat angles C4'-P-C4' energy: -32.535
flat angles P-C4'-P energy: -22.988
tors. eta vs tors. theta energy: -48.532
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 110
Temperature: 1.050000
Total energy: -565.007299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.007299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.286161 (E_RNA)
where:
Base-Base interactions energy: -416.068
where: short stacking energy: -160.275
Base-Backbone interact. energy: -0.159
local terms energy: -149.059237
where:
bonds (distance) C4'-P energy: -22.020
bonds (distance) P-C4' energy: -26.112
flat angles C4'-P-C4' energy: -32.679
flat angles P-C4'-P energy: -21.340
tors. eta vs tors. theta energy: -46.908
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 110
Temperature: 1.100000
Total energy: -557.689725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.689725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.056229 (E_RNA)
where:
Base-Base interactions energy: -399.430
where: short stacking energy: -161.751
Base-Backbone interact. energy: -0.002
local terms energy: -159.223269
where:
bonds (distance) C4'-P energy: -28.322
bonds (distance) P-C4' energy: -27.744
flat angles C4'-P-C4' energy: -34.008
flat angles P-C4'-P energy: -22.081
tors. eta vs tors. theta energy: -47.069
Dist. restrs. and SS energy: 0.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 110
Temperature: 1.150000
Total energy: -547.751396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.751396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.153993 (E_RNA)
where:
Base-Base interactions energy: -412.453
where: short stacking energy: -167.222
Base-Backbone interact. energy: -0.002
local terms energy: -135.699187
where:
bonds (distance) C4'-P energy: -21.233
bonds (distance) P-C4' energy: -20.376
flat angles C4'-P-C4' energy: -31.579
flat angles P-C4'-P energy: -19.155
tors. eta vs tors. theta energy: -43.357
Dist. restrs. and SS energy: 0.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 110
Temperature: 1.200000
Total energy: -548.033202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.033202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.205129 (E_RNA)
where:
Base-Base interactions energy: -406.331
where: short stacking energy: -157.437
Base-Backbone interact. energy: -1.356
local terms energy: -140.517884
where:
bonds (distance) C4'-P energy: -21.521
bonds (distance) P-C4' energy: -26.209
flat angles C4'-P-C4' energy: -24.844
flat angles P-C4'-P energy: -20.100
tors. eta vs tors. theta energy: -47.843
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 110
Temperature: 1.250000
Total energy: -536.757655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.757655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.169155 (E_RNA)
where:
Base-Base interactions energy: -400.783
where: short stacking energy: -152.911
Base-Backbone interact. energy: -0.026
local terms energy: -136.360134
where:
bonds (distance) C4'-P energy: -22.700
bonds (distance) P-C4' energy: -24.029
flat angles C4'-P-C4' energy: -28.708
flat angles P-C4'-P energy: -15.891
tors. eta vs tors. theta energy: -45.032
Dist. restrs. and SS energy: 0.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 110
Temperature: 1.300000
Total energy: -465.726938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.726938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.448519 (E_RNA)
where:
Base-Base interactions energy: -346.136
where: short stacking energy: -125.782
Base-Backbone interact. energy: -0.181
local terms energy: -120.131251
where:
bonds (distance) C4'-P energy: -13.126
bonds (distance) P-C4' energy: -21.783
flat angles C4'-P-C4' energy: -29.894
flat angles P-C4'-P energy: -21.379
tors. eta vs tors. theta energy: -33.949
Dist. restrs. and SS energy: 0.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 110
Temperature: 1.350000
Total energy: -466.257270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.257270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.280535 (E_RNA)
where:
Base-Base interactions energy: -341.083
where: short stacking energy: -123.050
Base-Backbone interact. energy: 0.278
local terms energy: -130.474966
where:
bonds (distance) C4'-P energy: -27.794
bonds (distance) P-C4' energy: -26.134
flat angles C4'-P-C4' energy: -23.342
flat angles P-C4'-P energy: -17.555
tors. eta vs tors. theta energy: -35.650
Dist. restrs. and SS energy: 5.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 111
Temperature: 0.900000
Total energy: -592.595118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.595118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.801989 (E_RNA)
where:
Base-Base interactions energy: -429.257
where: short stacking energy: -173.316
Base-Backbone interact. energy: -0.590
local terms energy: -163.133039
where:
bonds (distance) C4'-P energy: -25.758
bonds (distance) P-C4' energy: -28.946
flat angles C4'-P-C4' energy: -34.717
flat angles P-C4'-P energy: -25.085
tors. eta vs tors. theta energy: -48.628
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 111
Temperature: 0.950000
Total energy: -584.010815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.010815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.198308 (E_RNA)
where:
Base-Base interactions energy: -427.410
where: short stacking energy: -167.586
Base-Backbone interact. energy: -0.359
local terms energy: -156.429108
where:
bonds (distance) C4'-P energy: -28.235
bonds (distance) P-C4' energy: -24.781
flat angles C4'-P-C4' energy: -33.127
flat angles P-C4'-P energy: -24.443
tors. eta vs tors. theta energy: -45.843
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 111
Temperature: 1.000000
Total energy: -565.198283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.198283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.363400 (E_RNA)
where:
Base-Base interactions energy: -414.320
where: short stacking energy: -165.856
Base-Backbone interact. energy: -0.413
local terms energy: -150.630095
where:
bonds (distance) C4'-P energy: -19.423
bonds (distance) P-C4' energy: -31.527
flat angles C4'-P-C4' energy: -33.097
flat angles P-C4'-P energy: -21.465
tors. eta vs tors. theta energy: -45.118
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: 4, replica: 7
=====================================
Write number: 111
Temperature: 1.050000
Total energy: -560.948863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.948863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.045120 (E_RNA)
where:
Base-Base interactions energy: -415.316
where: short stacking energy: -161.730
Base-Backbone interact. energy: -0.280
local terms energy: -145.449386
where:
bonds (distance) C4'-P energy: -21.831
bonds (distance) P-C4' energy: -22.783
flat angles C4'-P-C4' energy: -31.152
flat angles P-C4'-P energy: -24.095
tors. eta vs tors. theta energy: -45.589
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: 5, replica: 6
=====================================
Write number: 111
Temperature: 1.100000
Total energy: -577.765100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.765100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.910647 (E_RNA)
where:
Base-Base interactions energy: -418.432
where: short stacking energy: -167.149
Base-Backbone interact. energy: -0.217
local terms energy: -159.494219
where:
bonds (distance) C4'-P energy: -27.079
bonds (distance) P-C4' energy: -30.981
flat angles C4'-P-C4' energy: -30.615
flat angles P-C4'-P energy: -21.327
tors. eta vs tors. theta energy: -49.493
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 111
Temperature: 1.150000
Total energy: -536.752756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.752756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.910419 (E_RNA)
where:
Base-Base interactions energy: -402.522
where: short stacking energy: -157.805
Base-Backbone interact. energy: -0.013
local terms energy: -134.375940
where:
bonds (distance) C4'-P energy: -15.428
bonds (distance) P-C4' energy: -19.880
flat angles C4'-P-C4' energy: -29.756
flat angles P-C4'-P energy: -23.631
tors. eta vs tors. theta energy: -45.680
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: 2
=====================================
Write number: 111
Temperature: 1.200000
Total energy: -540.430159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.430159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.690905 (E_RNA)
where:
Base-Base interactions energy: -403.811
where: short stacking energy: -160.769
Base-Backbone interact. energy: -0.065
local terms energy: -136.814605
where:
bonds (distance) C4'-P energy: -17.785
bonds (distance) P-C4' energy: -23.979
flat angles C4'-P-C4' energy: -29.527
flat angles P-C4'-P energy: -20.181
tors. eta vs tors. theta energy: -45.343
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: 8, replica: 3
=====================================
Write number: 111
Temperature: 1.250000
Total energy: -528.399335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.399335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.732260 (E_RNA)
where:
Base-Base interactions energy: -397.039
where: short stacking energy: -151.764
Base-Backbone interact. energy: -0.013
local terms energy: -132.553250
where:
bonds (distance) C4'-P energy: -22.214
bonds (distance) P-C4' energy: -20.225
flat angles C4'-P-C4' energy: -24.930
flat angles P-C4'-P energy: -23.597
tors. eta vs tors. theta energy: -41.587
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.873 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 111
Temperature: 1.300000
Total energy: -482.022940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.022940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.752391 (E_RNA)
where:
Base-Base interactions energy: -355.641
where: short stacking energy: -125.212
Base-Backbone interact. energy: 0.545
local terms energy: -127.656434
where:
bonds (distance) C4'-P energy: -26.232
bonds (distance) P-C4' energy: -20.869
flat angles C4'-P-C4' energy: -28.067
flat angles P-C4'-P energy: -20.293
tors. eta vs tors. theta energy: -32.196
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: 10, replica: 10
=====================================
Write number: 111
Temperature: 1.350000
Total energy: -478.652206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.652206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.266402 (E_RNA)
where:
Base-Base interactions energy: -343.147
where: short stacking energy: -120.145
Base-Backbone interact. energy: 0.429
local terms energy: -136.548507
where:
bonds (distance) C4'-P energy: -24.852
bonds (distance) P-C4' energy: -30.290
flat angles C4'-P-C4' energy: -27.421
flat angles P-C4'-P energy: -24.247
tors. eta vs tors. theta energy: -29.738
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: 1, replica: 4
=====================================
Write number: 112
Temperature: 0.900000
Total energy: -593.573622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.573622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.645496 (E_RNA)
where:
Base-Base interactions energy: -423.427
where: short stacking energy: -174.164
Base-Backbone interact. energy: -0.239
local terms energy: -169.979959
where:
bonds (distance) C4'-P energy: -28.609
bonds (distance) P-C4' energy: -33.542
flat angles C4'-P-C4' energy: -30.897
flat angles P-C4'-P energy: -25.753
tors. eta vs tors. theta energy: -51.178
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 112
Temperature: 0.950000
Total energy: -584.503318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.503318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.628031 (E_RNA)
where:
Base-Base interactions energy: -422.091
where: short stacking energy: -171.125
Base-Backbone interact. energy: -0.007
local terms energy: -162.530708
where:
bonds (distance) C4'-P energy: -25.647
bonds (distance) P-C4' energy: -32.351
flat angles C4'-P-C4' energy: -34.507
flat angles P-C4'-P energy: -22.710
tors. eta vs tors. theta energy: -47.316
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: 7
=====================================
Write number: 112
Temperature: 1.000000
Total energy: -567.394296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.394296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.765378 (E_RNA)
where:
Base-Base interactions energy: -415.127
where: short stacking energy: -164.165
Base-Backbone interact. energy: -0.406
local terms energy: -152.232287
where:
bonds (distance) C4'-P energy: -20.975
bonds (distance) P-C4' energy: -32.514
flat angles C4'-P-C4' energy: -30.780
flat angles P-C4'-P energy: -21.579
tors. eta vs tors. theta energy: -46.385
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: 5
=====================================
Write number: 112
Temperature: 1.050000
Total energy: -563.357098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.357098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.611402 (E_RNA)
where:
Base-Base interactions energy: -411.205
where: short stacking energy: -163.634
Base-Backbone interact. energy: -0.166
local terms energy: -152.337745
where:
bonds (distance) C4'-P energy: -25.303
bonds (distance) P-C4' energy: -25.976
flat angles C4'-P-C4' energy: -29.914
flat angles P-C4'-P energy: -25.126
tors. eta vs tors. theta energy: -46.019
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 112
Temperature: 1.100000
Total energy: -561.979132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.979132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.439279 (E_RNA)
where:
Base-Base interactions energy: -406.694
where: short stacking energy: -157.481
Base-Backbone interact. energy: -0.000
local terms energy: -155.744493
where:
bonds (distance) C4'-P energy: -27.548
bonds (distance) P-C4' energy: -22.252
flat angles C4'-P-C4' energy: -32.414
flat angles P-C4'-P energy: -25.632
tors. eta vs tors. theta energy: -47.899
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 112
Temperature: 1.150000
Total energy: -548.547530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.547530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.947673 (E_RNA)
where:
Base-Base interactions energy: -396.686
where: short stacking energy: -157.404
Base-Backbone interact. energy: -0.070
local terms energy: -152.191724
where:
bonds (distance) C4'-P energy: -23.845
bonds (distance) P-C4' energy: -29.821
flat angles C4'-P-C4' energy: -30.421
flat angles P-C4'-P energy: -20.652
tors. eta vs tors. theta energy: -47.452
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: 112
Temperature: 1.200000
Total energy: -559.809114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.809114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.933098 (E_RNA)
where:
Base-Base interactions energy: -411.177
where: short stacking energy: -161.752
Base-Backbone interact. energy: -0.559
local terms energy: -148.197251
where:
bonds (distance) C4'-P energy: -20.420
bonds (distance) P-C4' energy: -26.117
flat angles C4'-P-C4' energy: -30.279
flat angles P-C4'-P energy: -22.870
tors. eta vs tors. theta energy: -48.511
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: 8, replica: 2
=====================================
Write number: 112
Temperature: 1.250000
Total energy: -534.787018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.787018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.007496 (E_RNA)
where:
Base-Base interactions energy: -387.174
where: short stacking energy: -151.703
Base-Backbone interact. energy: -0.024
local terms energy: -147.809541
where:
bonds (distance) C4'-P energy: -24.420
bonds (distance) P-C4' energy: -28.988
flat angles C4'-P-C4' energy: -31.740
flat angles P-C4'-P energy: -21.340
tors. eta vs tors. theta energy: -41.322
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: 9, replica: 10
=====================================
Write number: 112
Temperature: 1.300000
Total energy: -485.339167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.339167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.874902 (E_RNA)
where:
Base-Base interactions energy: -360.936
where: short stacking energy: -125.933
Base-Backbone interact. energy: -0.294
local terms energy: -124.644962
where:
bonds (distance) C4'-P energy: -21.692
bonds (distance) P-C4' energy: -24.296
flat angles C4'-P-C4' energy: -26.637
flat angles P-C4'-P energy: -21.322
tors. eta vs tors. theta energy: -30.699
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: 10, replica: 8
=====================================
Write number: 112
Temperature: 1.350000
Total energy: -458.674811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.674811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.321878 (E_RNA)
where:
Base-Base interactions energy: -345.160
where: short stacking energy: -132.883
Base-Backbone interact. energy: 0.626
local terms energy: -114.788337
where:
bonds (distance) C4'-P energy: -12.476
bonds (distance) P-C4' energy: -22.634
flat angles C4'-P-C4' energy: -27.917
flat angles P-C4'-P energy: -19.699
tors. eta vs tors. theta energy: -32.062
Dist. restrs. and SS energy: 0.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 113
Temperature: 0.900000
Total energy: -588.040014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.040014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.372736 (E_RNA)
where:
Base-Base interactions energy: -422.822
where: short stacking energy: -171.695
Base-Backbone interact. energy: -0.027
local terms energy: -165.588393
where:
bonds (distance) C4'-P energy: -29.369
bonds (distance) P-C4' energy: -25.597
flat angles C4'-P-C4' energy: -34.191
flat angles P-C4'-P energy: -27.480
tors. eta vs tors. theta energy: -48.952
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 113
Temperature: 0.950000
Total energy: -575.105800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.105800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.419106 (E_RNA)
where:
Base-Base interactions energy: -421.015
where: short stacking energy: -167.661
Base-Backbone interact. energy: -0.001
local terms energy: -154.403589
where:
bonds (distance) C4'-P energy: -25.505
bonds (distance) P-C4' energy: -27.825
flat angles C4'-P-C4' energy: -31.188
flat angles P-C4'-P energy: -22.794
tors. eta vs tors. theta energy: -47.091
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 113
Temperature: 1.000000
Total energy: -571.887528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.887528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.523302 (E_RNA)
where:
Base-Base interactions energy: -411.743
where: short stacking energy: -168.194
Base-Backbone interact. energy: -0.216
local terms energy: -160.564373
where:
bonds (distance) C4'-P energy: -23.519
bonds (distance) P-C4' energy: -32.347
flat angles C4'-P-C4' energy: -34.319
flat angles P-C4'-P energy: -21.595
tors. eta vs tors. theta energy: -48.784
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: 4, replica: 5
=====================================
Write number: 113
Temperature: 1.050000
Total energy: -553.983717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.983717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.141766 (E_RNA)
where:
Base-Base interactions energy: -403.059
where: short stacking energy: -157.305
Base-Backbone interact. energy: -0.029
local terms energy: -151.053557
where:
bonds (distance) C4'-P energy: -29.394
bonds (distance) P-C4' energy: -23.743
flat angles C4'-P-C4' energy: -33.157
flat angles P-C4'-P energy: -19.676
tors. eta vs tors. theta energy: -45.084
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 113
Temperature: 1.100000
Total energy: -560.850580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.850580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.079548 (E_RNA)
where:
Base-Base interactions energy: -404.234
where: short stacking energy: -154.011
Base-Backbone interact. energy: -0.146
local terms energy: -156.698859
where:
bonds (distance) C4'-P energy: -26.302
bonds (distance) P-C4' energy: -30.394
flat angles C4'-P-C4' energy: -28.379
flat angles P-C4'-P energy: -27.235
tors. eta vs tors. theta energy: -44.388
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: 6, replica: 3
=====================================
Write number: 113
Temperature: 1.150000
Total energy: -542.849417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.849417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.134552 (E_RNA)
where:
Base-Base interactions energy: -396.429
where: short stacking energy: -146.748
Base-Backbone interact. energy: -0.043
local terms energy: -147.193842
where:
bonds (distance) C4'-P energy: -27.004
bonds (distance) P-C4' energy: -22.047
flat angles C4'-P-C4' energy: -30.813
flat angles P-C4'-P energy: -23.280
tors. eta vs tors. theta energy: -44.049
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 113
Temperature: 1.200000
Total energy: -542.422749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.422749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.564067 (E_RNA)
where:
Base-Base interactions energy: -397.972
where: short stacking energy: -152.558
Base-Backbone interact. energy: 0.593
local terms energy: -145.608183
where:
bonds (distance) C4'-P energy: -23.460
bonds (distance) P-C4' energy: -25.793
flat angles C4'-P-C4' energy: -32.843
flat angles P-C4'-P energy: -19.248
tors. eta vs tors. theta energy: -44.265
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 113
Temperature: 1.250000
Total energy: -488.618685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.618685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.318757 (E_RNA)
where:
Base-Base interactions energy: -367.787
where: short stacking energy: -133.710
Base-Backbone interact. energy: 0.236
local terms energy: -121.767462
where:
bonds (distance) C4'-P energy: -23.191
bonds (distance) P-C4' energy: -25.277
flat angles C4'-P-C4' energy: -23.010
flat angles P-C4'-P energy: -18.350
tors. eta vs tors. theta energy: -31.940
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: 113
Temperature: 1.300000
Total energy: -527.328366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.328366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.813638 (E_RNA)
where:
Base-Base interactions energy: -390.909
where: short stacking energy: -156.750
Base-Backbone interact. energy: -0.122
local terms energy: -136.781907
where:
bonds (distance) C4'-P energy: -18.578
bonds (distance) P-C4' energy: -23.168
flat angles C4'-P-C4' energy: -26.732
flat angles P-C4'-P energy: -20.643
tors. eta vs tors. theta energy: -47.660
Dist. restrs. and SS energy: 0.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 113
Temperature: 1.350000
Total energy: -462.217356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.217356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.812883 (E_RNA)
where:
Base-Base interactions energy: -353.900
where: short stacking energy: -128.359
Base-Backbone interact. energy: -0.428
local terms energy: -108.484734
where:
bonds (distance) C4'-P energy: -16.051
bonds (distance) P-C4' energy: -20.590
flat angles C4'-P-C4' energy: -22.225
flat angles P-C4'-P energy: -16.857
tors. eta vs tors. theta energy: -32.762
Dist. restrs. and SS energy: 0.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 114
Temperature: 0.900000
Total energy: -589.869247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.869247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.033596 (E_RNA)
where:
Base-Base interactions energy: -427.209
where: short stacking energy: -171.249
Base-Backbone interact. energy: -0.001
local terms energy: -163.143818
where:
bonds (distance) C4'-P energy: -21.668
bonds (distance) P-C4' energy: -32.707
flat angles C4'-P-C4' energy: -36.113
flat angles P-C4'-P energy: -22.857
tors. eta vs tors. theta energy: -49.798
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 114
Temperature: 0.950000
Total energy: -589.642061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.642061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.731564 (E_RNA)
where:
Base-Base interactions energy: -422.924
where: short stacking energy: -168.109
Base-Backbone interact. energy: -0.003
local terms energy: -166.804627
where:
bonds (distance) C4'-P energy: -25.117
bonds (distance) P-C4' energy: -30.516
flat angles C4'-P-C4' energy: -33.676
flat angles P-C4'-P energy: -26.760
tors. eta vs tors. theta energy: -50.736
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: 5
=====================================
Write number: 114
Temperature: 1.000000
Total energy: -572.337558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.337558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.460748 (E_RNA)
where:
Base-Base interactions energy: -413.960
where: short stacking energy: -163.374
Base-Backbone interact. energy: -0.022
local terms energy: -158.479362
where:
bonds (distance) C4'-P energy: -29.791
bonds (distance) P-C4' energy: -24.721
flat angles C4'-P-C4' energy: -35.882
flat angles P-C4'-P energy: -20.031
tors. eta vs tors. theta energy: -48.054
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 114
Temperature: 1.050000
Total energy: -566.786002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.786002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.943576 (E_RNA)
where:
Base-Base interactions energy: -414.904
where: short stacking energy: -168.736
Base-Backbone interact. energy: -0.082
local terms energy: -151.956724
where:
bonds (distance) C4'-P energy: -24.941
bonds (distance) P-C4' energy: -22.065
flat angles C4'-P-C4' energy: -33.196
flat angles P-C4'-P energy: -24.269
tors. eta vs tors. theta energy: -47.485
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 114
Temperature: 1.100000
Total energy: -556.271407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.271407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.677518 (E_RNA)
where:
Base-Base interactions energy: -410.019
where: short stacking energy: -165.234
Base-Backbone interact. energy: -0.004
local terms energy: -146.654030
where:
bonds (distance) C4'-P energy: -19.781
bonds (distance) P-C4' energy: -29.807
flat angles C4'-P-C4' energy: -30.445
flat angles P-C4'-P energy: -20.266
tors. eta vs tors. theta energy: -46.355
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: 9
=====================================
Write number: 114
Temperature: 1.150000
Total energy: -550.276518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.276518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.621355 (E_RNA)
where:
Base-Base interactions energy: -402.735
where: short stacking energy: -163.106
Base-Backbone interact. energy: -0.212
local terms energy: -147.673803
where:
bonds (distance) C4'-P energy: -28.603
bonds (distance) P-C4' energy: -22.785
flat angles C4'-P-C4' energy: -27.140
flat angles P-C4'-P energy: -21.628
tors. eta vs tors. theta energy: -47.518
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: 6
=====================================
Write number: 114
Temperature: 1.200000
Total energy: -540.594611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.594611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.007446 (E_RNA)
where:
Base-Base interactions energy: -404.121
where: short stacking energy: -159.649
Base-Backbone interact. energy: -0.592
local terms energy: -136.295379
where:
bonds (distance) C4'-P energy: -24.072
bonds (distance) P-C4' energy: -20.467
flat angles C4'-P-C4' energy: -27.245
flat angles P-C4'-P energy: -22.499
tors. eta vs tors. theta energy: -42.013
Dist. restrs. and SS energy: 0.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 114
Temperature: 1.250000
Total energy: -470.004269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.004269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.864241 (E_RNA)
where:
Base-Base interactions energy: -352.282
where: short stacking energy: -131.082
Base-Backbone interact. energy: 4.718
local terms energy: -127.300403
where:
bonds (distance) C4'-P energy: -21.415
bonds (distance) P-C4' energy: -27.782
flat angles C4'-P-C4' energy: -28.884
flat angles P-C4'-P energy: -19.070
tors. eta vs tors. theta energy: -30.149
Dist. restrs. and SS energy: 4.860 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 114
Temperature: 1.300000
Total energy: -485.021339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.021339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.596384 (E_RNA)
where:
Base-Base interactions energy: -363.479
where: short stacking energy: -135.703
Base-Backbone interact. energy: -0.313
local terms energy: -121.804224
where:
bonds (distance) C4'-P energy: -23.027
bonds (distance) P-C4' energy: -20.562
flat angles C4'-P-C4' energy: -26.575
flat angles P-C4'-P energy: -17.482
tors. eta vs tors. theta energy: -34.159
Dist. restrs. and SS energy: 0.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 114
Temperature: 1.350000
Total energy: -507.855787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.855787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.507017 (E_RNA)
where:
Base-Base interactions energy: -381.733
where: short stacking energy: -145.334
Base-Backbone interact. energy: -0.200
local terms energy: -126.573490
where:
bonds (distance) C4'-P energy: -22.690
bonds (distance) P-C4' energy: -16.934
flat angles C4'-P-C4' energy: -25.623
flat angles P-C4'-P energy: -18.451
tors. eta vs tors. theta energy: -42.876
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: 4
=====================================
Write number: 115
Temperature: 0.900000
Total energy: -589.516754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.516754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.081091 (E_RNA)
where:
Base-Base interactions energy: -421.501
where: short stacking energy: -167.409
Base-Backbone interact. energy: -0.124
local terms energy: -168.859816
where:
bonds (distance) C4'-P energy: -27.998
bonds (distance) P-C4' energy: -27.583
flat angles C4'-P-C4' energy: -33.882
flat angles P-C4'-P energy: -27.736
tors. eta vs tors. theta energy: -51.661
Dist. restrs. and SS energy: 0.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 115
Temperature: 0.950000
Total energy: -578.310560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.310560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.429476 (E_RNA)
where:
Base-Base interactions energy: -416.068
where: short stacking energy: -169.100
Base-Backbone interact. energy: -0.001
local terms energy: -162.803515
where:
bonds (distance) C4'-P energy: -28.712
bonds (distance) P-C4' energy: -30.865
flat angles C4'-P-C4' energy: -30.097
flat angles P-C4'-P energy: -25.089
tors. eta vs tors. theta energy: -48.040
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 115
Temperature: 1.000000
Total energy: -573.419433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.419433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.730767 (E_RNA)
where:
Base-Base interactions energy: -424.245
where: short stacking energy: -173.955
Base-Backbone interact. energy: -0.011
local terms energy: -149.474760
where:
bonds (distance) C4'-P energy: -20.565
bonds (distance) P-C4' energy: -26.241
flat angles C4'-P-C4' energy: -32.273
flat angles P-C4'-P energy: -20.825
tors. eta vs tors. theta energy: -49.570
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: 1
=====================================
Write number: 115
Temperature: 1.050000
Total energy: -572.333266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.333266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.422807 (E_RNA)
where:
Base-Base interactions energy: -409.969
where: short stacking energy: -163.313
Base-Backbone interact. energy: -0.518
local terms energy: -161.935978
where:
bonds (distance) C4'-P energy: -26.772
bonds (distance) P-C4' energy: -28.787
flat angles C4'-P-C4' energy: -33.202
flat angles P-C4'-P energy: -24.405
tors. eta vs tors. theta energy: -48.770
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: 115
Temperature: 1.100000
Total energy: -554.194867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.194867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.568198 (E_RNA)
where:
Base-Base interactions energy: -401.602
where: short stacking energy: -165.538
Base-Backbone interact. energy: -0.248
local terms energy: -152.937700
where:
bonds (distance) C4'-P energy: -26.396
bonds (distance) P-C4' energy: -25.357
flat angles C4'-P-C4' energy: -32.546
flat angles P-C4'-P energy: -20.672
tors. eta vs tors. theta energy: -47.967
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 115
Temperature: 1.150000
Total energy: -526.171979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.171979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.256280 (E_RNA)
where:
Base-Base interactions energy: -399.812
where: short stacking energy: -153.889
Base-Backbone interact. energy: -0.045
local terms energy: -126.398868
where:
bonds (distance) C4'-P energy: -14.956
bonds (distance) P-C4' energy: -25.749
flat angles C4'-P-C4' energy: -29.548
flat angles P-C4'-P energy: -19.125
tors. eta vs tors. theta energy: -37.020
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 115
Temperature: 1.200000
Total energy: -557.678005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.678005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.969676 (E_RNA)
where:
Base-Base interactions energy: -406.477
where: short stacking energy: -159.587
Base-Backbone interact. energy: -0.075
local terms energy: -151.418379
where:
bonds (distance) C4'-P energy: -23.820
bonds (distance) P-C4' energy: -22.426
flat angles C4'-P-C4' energy: -31.541
flat angles P-C4'-P energy: -25.987
tors. eta vs tors. theta energy: -47.645
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: 8
=====================================
Write number: 115
Temperature: 1.250000
Total energy: -491.843576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.843576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.704915 (E_RNA)
where:
Base-Base interactions energy: -366.938
where: short stacking energy: -139.165
Base-Backbone interact. energy: -1.241
local terms energy: -124.525951
where:
bonds (distance) C4'-P energy: -23.386
bonds (distance) P-C4' energy: -19.892
flat angles C4'-P-C4' energy: -23.827
flat angles P-C4'-P energy: -23.708
tors. eta vs tors. theta energy: -33.713
Dist. restrs. and SS energy: 0.861 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 115
Temperature: 1.300000
Total energy: -455.911580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.911580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.595363 (E_RNA)
where:
Base-Base interactions energy: -339.914
where: short stacking energy: -117.600
Base-Backbone interact. energy: 2.902
local terms energy: -119.583217
where:
bonds (distance) C4'-P energy: -12.695
bonds (distance) P-C4' energy: -23.703
flat angles C4'-P-C4' energy: -30.585
flat angles P-C4'-P energy: -25.176
tors. eta vs tors. theta energy: -27.424
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: 2
=====================================
Write number: 115
Temperature: 1.350000
Total energy: -527.614636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.614636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.282964 (E_RNA)
where:
Base-Base interactions energy: -402.263
where: short stacking energy: -162.225
Base-Backbone interact. energy: -0.641
local terms energy: -125.379264
where:
bonds (distance) C4'-P energy: -15.654
bonds (distance) P-C4' energy: -11.159
flat angles C4'-P-C4' energy: -30.588
flat angles P-C4'-P energy: -19.652
tors. eta vs tors. theta energy: -48.325
Dist. restrs. and SS energy: 0.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 116
Temperature: 0.900000
Total energy: -591.986008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.986008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.065616 (E_RNA)
where:
Base-Base interactions energy: -425.712
where: short stacking energy: -171.989
Base-Backbone interact. energy: -0.125
local terms energy: -166.436913
where:
bonds (distance) C4'-P energy: -27.199
bonds (distance) P-C4' energy: -33.570
flat angles C4'-P-C4' energy: -33.297
flat angles P-C4'-P energy: -24.834
tors. eta vs tors. theta energy: -47.536
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 116
Temperature: 0.950000
Total energy: -576.710053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.710053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.775106 (E_RNA)
where:
Base-Base interactions energy: -413.332
where: short stacking energy: -161.119
Base-Backbone interact. energy: -0.335
local terms energy: -163.108288
where:
bonds (distance) C4'-P energy: -27.348
bonds (distance) P-C4' energy: -30.521
flat angles C4'-P-C4' energy: -34.300
flat angles P-C4'-P energy: -23.524
tors. eta vs tors. theta energy: -47.415
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: 3, replica: 1
=====================================
Write number: 116
Temperature: 1.000000
Total energy: -578.293941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.293941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.512236 (E_RNA)
where:
Base-Base interactions energy: -416.597
where: short stacking energy: -167.674
Base-Backbone interact. energy: -0.001
local terms energy: -162.660954
where:
bonds (distance) C4'-P energy: -31.514
bonds (distance) P-C4' energy: -21.770
flat angles C4'-P-C4' energy: -32.230
flat angles P-C4'-P energy: -28.144
tors. eta vs tors. theta energy: -49.002
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.747 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 116
Temperature: 1.050000
Total energy: -570.818820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.818820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.076900 (E_RNA)
where:
Base-Base interactions energy: -412.172
where: short stacking energy: -163.278
Base-Backbone interact. energy: -0.004
local terms energy: -158.900978
where:
bonds (distance) C4'-P energy: -28.515
bonds (distance) P-C4' energy: -28.329
flat angles C4'-P-C4' energy: -31.105
flat angles P-C4'-P energy: -24.533
tors. eta vs tors. theta energy: -46.420
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 116
Temperature: 1.100000
Total energy: -563.627761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.627761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.072976 (E_RNA)
where:
Base-Base interactions energy: -423.487
where: short stacking energy: -167.986
Base-Backbone interact. energy: -0.198
local terms energy: -140.387321
where:
bonds (distance) C4'-P energy: -18.089
bonds (distance) P-C4' energy: -25.541
flat angles C4'-P-C4' energy: -29.331
flat angles P-C4'-P energy: -24.591
tors. eta vs tors. theta energy: -42.835
Dist. restrs. and SS energy: 0.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 116
Temperature: 1.150000
Total energy: -551.078247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.078247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.329920 (E_RNA)
where:
Base-Base interactions energy: -411.107
where: short stacking energy: -160.809
Base-Backbone interact. energy: -0.002
local terms energy: -141.757637
where:
bonds (distance) C4'-P energy: -23.633
bonds (distance) P-C4' energy: -25.555
flat angles C4'-P-C4' energy: -27.001
flat angles P-C4'-P energy: -20.140
tors. eta vs tors. theta energy: -45.429
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.536 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 116
Temperature: 1.200000
Total energy: -508.633670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.633670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.054168 (E_RNA)
where:
Base-Base interactions energy: -382.851
where: short stacking energy: -144.301
Base-Backbone interact. energy: 0.834
local terms energy: -127.037323
where:
bonds (distance) C4'-P energy: -19.747
bonds (distance) P-C4' energy: -26.722
flat angles C4'-P-C4' energy: -24.819
flat angles P-C4'-P energy: -19.401
tors. eta vs tors. theta energy: -36.348
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: 9
=====================================
Write number: 116
Temperature: 1.250000
Total energy: -548.443109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.443109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.036066 (E_RNA)
where:
Base-Base interactions energy: -393.128
where: short stacking energy: -160.344
Base-Backbone interact. energy: -0.002
local terms energy: -155.905382
where:
bonds (distance) C4'-P energy: -20.601
bonds (distance) P-C4' energy: -28.096
flat angles C4'-P-C4' energy: -34.028
flat angles P-C4'-P energy: -22.745
tors. eta vs tors. theta energy: -50.435
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: 2
=====================================
Write number: 116
Temperature: 1.300000
Total energy: -533.507010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.507010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.738494 (E_RNA)
where:
Base-Base interactions energy: -401.732
where: short stacking energy: -158.172
Base-Backbone interact. energy: -0.001
local terms energy: -132.005299
where:
bonds (distance) C4'-P energy: -20.798
bonds (distance) P-C4' energy: -17.906
flat angles C4'-P-C4' energy: -29.619
flat angles P-C4'-P energy: -19.401
tors. eta vs tors. theta energy: -44.282
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: 10, replica: 10
=====================================
Write number: 116
Temperature: 1.350000
Total energy: -454.182461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.182461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.103042 (E_RNA)
where:
Base-Base interactions energy: -347.580
where: short stacking energy: -129.739
Base-Backbone interact. energy: 0.978
local terms energy: -112.738638
where:
bonds (distance) C4'-P energy: -24.899
bonds (distance) P-C4' energy: -18.151
flat angles C4'-P-C4' energy: -22.191
flat angles P-C4'-P energy: -14.283
tors. eta vs tors. theta energy: -33.215
Dist. restrs. and SS energy: 0.921 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.237 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 117
Temperature: 0.900000
Total energy: -580.015768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.015768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.349162 (E_RNA)
where:
Base-Base interactions energy: -414.821
where: short stacking energy: -165.503
Base-Backbone interact. energy: -0.136
local terms energy: -165.582661
where:
bonds (distance) C4'-P energy: -29.745
bonds (distance) P-C4' energy: -30.580
flat angles C4'-P-C4' energy: -30.804
flat angles P-C4'-P energy: -23.144
tors. eta vs tors. theta energy: -51.308
Dist. restrs. and SS energy: 0.333 (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: 117
Temperature: 0.950000
Total energy: -589.729866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.729866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.989641 (E_RNA)
where:
Base-Base interactions energy: -423.383
where: short stacking energy: -171.286
Base-Backbone interact. energy: -0.122
local terms energy: -166.484006
where:
bonds (distance) C4'-P energy: -27.076
bonds (distance) P-C4' energy: -29.381
flat angles C4'-P-C4' energy: -34.459
flat angles P-C4'-P energy: -26.437
tors. eta vs tors. theta energy: -49.131
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: 5
=====================================
Write number: 117
Temperature: 1.000000
Total energy: -564.150446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.150446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.310361 (E_RNA)
where:
Base-Base interactions energy: -413.734
where: short stacking energy: -163.361
Base-Backbone interact. energy: -0.294
local terms energy: -150.282366
where:
bonds (distance) C4'-P energy: -26.364
bonds (distance) P-C4' energy: -32.295
flat angles C4'-P-C4' energy: -23.880
flat angles P-C4'-P energy: -21.186
tors. eta vs tors. theta energy: -46.557
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: 6
=====================================
Write number: 117
Temperature: 1.050000
Total energy: -564.651544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.651544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.973456 (E_RNA)
where:
Base-Base interactions energy: -425.045
where: short stacking energy: -169.570
Base-Backbone interact. energy: -0.048
local terms energy: -139.890394
where:
bonds (distance) C4'-P energy: -21.845
bonds (distance) P-C4' energy: -21.522
flat angles C4'-P-C4' energy: -31.003
flat angles P-C4'-P energy: -22.469
tors. eta vs tors. theta energy: -43.052
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 117
Temperature: 1.100000
Total energy: -559.952052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.952052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.091179 (E_RNA)
where:
Base-Base interactions energy: -405.797
where: short stacking energy: -165.440
Base-Backbone interact. energy: -0.165
local terms energy: -154.129474
where:
bonds (distance) C4'-P energy: -32.367
bonds (distance) P-C4' energy: -18.027
flat angles C4'-P-C4' energy: -31.332
flat angles P-C4'-P energy: -23.644
tors. eta vs tors. theta energy: -48.759
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 117
Temperature: 1.150000
Total energy: -546.334671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.334671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.577574 (E_RNA)
where:
Base-Base interactions energy: -395.982
where: short stacking energy: -149.597
Base-Backbone interact. energy: -0.008
local terms energy: -150.670395
where:
bonds (distance) C4'-P energy: -24.596
bonds (distance) P-C4' energy: -29.398
flat angles C4'-P-C4' energy: -33.221
flat angles P-C4'-P energy: -19.333
tors. eta vs tors. theta energy: -44.122
Dist. restrs. and SS energy: 0.243 (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: 117
Temperature: 1.200000
Total energy: -497.154457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.154457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.681401 (E_RNA)
where:
Base-Base interactions energy: -367.149
where: short stacking energy: -138.470
Base-Backbone interact. energy: -0.620
local terms energy: -129.912709
where:
bonds (distance) C4'-P energy: -29.316
bonds (distance) P-C4' energy: -19.506
flat angles C4'-P-C4' energy: -26.012
flat angles P-C4'-P energy: -19.486
tors. eta vs tors. theta energy: -35.592
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: 8, replica: 2
=====================================
Write number: 117
Temperature: 1.250000
Total energy: -523.541373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.541373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.968659 (E_RNA)
where:
Base-Base interactions energy: -389.615
where: short stacking energy: -149.273
Base-Backbone interact. energy: -0.595
local terms energy: -133.759468
where:
bonds (distance) C4'-P energy: -22.509
bonds (distance) P-C4' energy: -21.064
flat angles C4'-P-C4' energy: -28.150
flat angles P-C4'-P energy: -21.975
tors. eta vs tors. theta energy: -40.062
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: 9
=====================================
Write number: 117
Temperature: 1.300000
Total energy: -521.436575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.436575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.889506 (E_RNA)
where:
Base-Base interactions energy: -386.411
where: short stacking energy: -147.643
Base-Backbone interact. energy: -0.590
local terms energy: -134.889166
where:
bonds (distance) C4'-P energy: -21.524
bonds (distance) P-C4' energy: -19.959
flat angles C4'-P-C4' energy: -34.033
flat angles P-C4'-P energy: -15.180
tors. eta vs tors. theta energy: -44.193
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: 10, replica: 10
=====================================
Write number: 117
Temperature: 1.350000
Total energy: -422.930505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.930505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.104802 (E_RNA)
where:
Base-Base interactions energy: -312.875
where: short stacking energy: -123.993
Base-Backbone interact. energy: 2.000
local terms energy: -116.230177
where:
bonds (distance) C4'-P energy: -23.596
bonds (distance) P-C4' energy: -23.435
flat angles C4'-P-C4' energy: -23.691
flat angles P-C4'-P energy: -12.646
tors. eta vs tors. theta energy: -32.863
Dist. restrs. and SS energy: 4.174 (S_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: 118
Temperature: 0.900000
Total energy: -591.282201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.282201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.567329 (E_RNA)
where:
Base-Base interactions energy: -423.737
where: short stacking energy: -172.777
Base-Backbone interact. energy: -0.309
local terms energy: -167.998480
where:
bonds (distance) C4'-P energy: -25.814
bonds (distance) P-C4' energy: -29.851
flat angles C4'-P-C4' energy: -34.354
flat angles P-C4'-P energy: -25.600
tors. eta vs tors. theta energy: -52.380
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 118
Temperature: 0.950000
Total energy: -596.305458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.305458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.539113 (E_RNA)
where:
Base-Base interactions energy: -428.882
where: short stacking energy: -175.493
Base-Backbone interact. energy: -0.041
local terms energy: -167.615931
where:
bonds (distance) C4'-P energy: -28.400
bonds (distance) P-C4' energy: -29.879
flat angles C4'-P-C4' energy: -36.384
flat angles P-C4'-P energy: -20.863
tors. eta vs tors. theta energy: -52.090
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: 6
=====================================
Write number: 118
Temperature: 1.000000
Total energy: -578.560950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.560950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.697088 (E_RNA)
where:
Base-Base interactions energy: -415.041
where: short stacking energy: -164.341
Base-Backbone interact. energy: -0.579
local terms energy: -163.076939
where:
bonds (distance) C4'-P energy: -22.940
bonds (distance) P-C4' energy: -34.094
flat angles C4'-P-C4' energy: -31.026
flat angles P-C4'-P energy: -23.369
tors. eta vs tors. theta energy: -51.649
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: 5
=====================================
Write number: 118
Temperature: 1.050000
Total energy: -552.014233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.014233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.207831 (E_RNA)
where:
Base-Base interactions energy: -408.140
where: short stacking energy: -157.151
Base-Backbone interact. energy: -0.213
local terms energy: -143.855396
where:
bonds (distance) C4'-P energy: -32.326
bonds (distance) P-C4' energy: -21.344
flat angles C4'-P-C4' energy: -29.667
flat angles P-C4'-P energy: -15.137
tors. eta vs tors. theta energy: -45.380
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: 5, replica: 3
=====================================
Write number: 118
Temperature: 1.100000
Total energy: -561.993932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.993932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.113010 (E_RNA)
where:
Base-Base interactions energy: -407.464
where: short stacking energy: -168.551
Base-Backbone interact. energy: -0.005
local terms energy: -154.643672
where:
bonds (distance) C4'-P energy: -22.777
bonds (distance) P-C4' energy: -26.829
flat angles C4'-P-C4' energy: -32.275
flat angles P-C4'-P energy: -24.626
tors. eta vs tors. theta energy: -48.136
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 118
Temperature: 1.150000
Total energy: -558.645044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.645044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.973773 (E_RNA)
where:
Base-Base interactions energy: -407.806
where: short stacking energy: -156.100
Base-Backbone interact. energy: -0.003
local terms energy: -151.164082
where:
bonds (distance) C4'-P energy: -23.917
bonds (distance) P-C4' energy: -25.337
flat angles C4'-P-C4' energy: -32.692
flat angles P-C4'-P energy: -23.881
tors. eta vs tors. theta energy: -45.336
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 118
Temperature: 1.200000
Total energy: -536.617276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.617276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.098572 (E_RNA)
where:
Base-Base interactions energy: -409.084
where: short stacking energy: -149.042
Base-Backbone interact. energy: -0.210
local terms energy: -127.805287
where:
bonds (distance) C4'-P energy: -14.908
bonds (distance) P-C4' energy: -20.839
flat angles C4'-P-C4' energy: -27.501
flat angles P-C4'-P energy: -20.613
tors. eta vs tors. theta energy: -43.943
Dist. restrs. and SS energy: 0.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 118
Temperature: 1.250000
Total energy: -489.453526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.453526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.678775 (E_RNA)
where:
Base-Base interactions energy: -368.790
where: short stacking energy: -138.307
Base-Backbone interact. energy: 5.566
local terms energy: -126.454400
where:
bonds (distance) C4'-P energy: -24.111
bonds (distance) P-C4' energy: -23.861
flat angles C4'-P-C4' energy: -29.099
flat angles P-C4'-P energy: -12.940
tors. eta vs tors. theta energy: -36.442
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: 9, replica: 9
=====================================
Write number: 118
Temperature: 1.300000
Total energy: -534.196550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.196550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.369458 (E_RNA)
where:
Base-Base interactions energy: -389.741
where: short stacking energy: -151.170
Base-Backbone interact. energy: -0.009
local terms energy: -144.619759
where:
bonds (distance) C4'-P energy: -18.164
bonds (distance) P-C4' energy: -22.092
flat angles C4'-P-C4' energy: -35.830
flat angles P-C4'-P energy: -20.310
tors. eta vs tors. theta energy: -48.224
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 118
Temperature: 1.350000
Total energy: -425.939805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.939805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.620876 (E_RNA)
where:
Base-Base interactions energy: -314.453
where: short stacking energy: -126.090
Base-Backbone interact. energy: -1.284
local terms energy: -115.883550
where:
bonds (distance) C4'-P energy: -16.609
bonds (distance) P-C4' energy: -20.435
flat angles C4'-P-C4' energy: -24.749
flat angles P-C4'-P energy: -22.306
tors. eta vs tors. theta energy: -31.785
Dist. restrs. and SS energy: 5.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 119
Temperature: 0.900000
Total energy: -582.878445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.878445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.971102 (E_RNA)
where:
Base-Base interactions energy: -425.889
where: short stacking energy: -168.337
Base-Backbone interact. energy: -0.002
local terms energy: -157.079566
where:
bonds (distance) C4'-P energy: -27.816
bonds (distance) P-C4' energy: -27.531
flat angles C4'-P-C4' energy: -33.023
flat angles P-C4'-P energy: -18.972
tors. eta vs tors. theta energy: -49.737
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: 6
=====================================
Write number: 119
Temperature: 0.950000
Total energy: -585.239001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.239001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.612452 (E_RNA)
where:
Base-Base interactions energy: -421.345
where: short stacking energy: -169.584
Base-Backbone interact. energy: -0.000
local terms energy: -164.267404
where:
bonds (distance) C4'-P energy: -27.064
bonds (distance) P-C4' energy: -30.295
flat angles C4'-P-C4' energy: -31.908
flat angles P-C4'-P energy: -26.574
tors. eta vs tors. theta energy: -48.426
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: 1
=====================================
Write number: 119
Temperature: 1.000000
Total energy: -572.260925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.260925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.828281 (E_RNA)
where:
Base-Base interactions energy: -416.239
where: short stacking energy: -171.266
Base-Backbone interact. energy: -0.003
local terms energy: -156.924817
where:
bonds (distance) C4'-P energy: -27.350
bonds (distance) P-C4' energy: -28.111
flat angles C4'-P-C4' energy: -30.940
flat angles P-C4'-P energy: -20.448
tors. eta vs tors. theta energy: -50.076
Dist. restrs. and SS energy: 0.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 119
Temperature: 1.050000
Total energy: -562.875912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.875912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.145448 (E_RNA)
where:
Base-Base interactions energy: -410.630
where: short stacking energy: -165.453
Base-Backbone interact. energy: -0.001
local terms energy: -152.514745
where:
bonds (distance) C4'-P energy: -23.071
bonds (distance) P-C4' energy: -24.866
flat angles C4'-P-C4' energy: -32.753
flat angles P-C4'-P energy: -23.940
tors. eta vs tors. theta energy: -47.885
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 119
Temperature: 1.100000
Total energy: -548.946370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.946370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.114895 (E_RNA)
where:
Base-Base interactions energy: -397.983
where: short stacking energy: -158.917
Base-Backbone interact. energy: -0.081
local terms energy: -151.050557
where:
bonds (distance) C4'-P energy: -26.939
bonds (distance) P-C4' energy: -28.720
flat angles C4'-P-C4' energy: -30.191
flat angles P-C4'-P energy: -18.726
tors. eta vs tors. theta energy: -46.475
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 119
Temperature: 1.150000
Total energy: -538.264758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.264758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.987850 (E_RNA)
where:
Base-Base interactions energy: -401.910
where: short stacking energy: -157.872
Base-Backbone interact. energy: -0.537
local terms energy: -136.541136
where:
bonds (distance) C4'-P energy: -22.546
bonds (distance) P-C4' energy: -24.491
flat angles C4'-P-C4' energy: -27.720
flat angles P-C4'-P energy: -18.542
tors. eta vs tors. theta energy: -43.242
Dist. restrs. and SS energy: 0.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 119
Temperature: 1.200000
Total energy: -554.585347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.585347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.786289 (E_RNA)
where:
Base-Base interactions energy: -404.545
where: short stacking energy: -163.345
Base-Backbone interact. energy: -0.159
local terms energy: -150.082433
where:
bonds (distance) C4'-P energy: -21.867
bonds (distance) P-C4' energy: -24.645
flat angles C4'-P-C4' energy: -29.688
flat angles P-C4'-P energy: -25.392
tors. eta vs tors. theta energy: -48.491
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 119
Temperature: 1.250000
Total energy: -548.606579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.606579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.830621 (E_RNA)
where:
Base-Base interactions energy: -406.581
where: short stacking energy: -161.918
Base-Backbone interact. energy: -0.080
local terms energy: -142.169221
where:
bonds (distance) C4'-P energy: -27.312
bonds (distance) P-C4' energy: -22.481
flat angles C4'-P-C4' energy: -26.362
flat angles P-C4'-P energy: -21.076
tors. eta vs tors. theta energy: -44.939
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: 9, replica: 8
=====================================
Write number: 119
Temperature: 1.300000
Total energy: -487.357412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.357412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.139814 (E_RNA)
where:
Base-Base interactions energy: -363.043
where: short stacking energy: -140.971
Base-Backbone interact. energy: 1.621
local terms energy: -126.717384
where:
bonds (distance) C4'-P energy: -24.205
bonds (distance) P-C4' energy: -21.898
flat angles C4'-P-C4' energy: -27.296
flat angles P-C4'-P energy: -19.991
tors. eta vs tors. theta energy: -33.327
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: 10, replica: 10
=====================================
Write number: 119
Temperature: 1.350000
Total energy: -463.015066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.015066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.327588 (E_RNA)
where:
Base-Base interactions energy: -340.944
where: short stacking energy: -131.614
Base-Backbone interact. energy: 0.776
local terms energy: -125.159449
where:
bonds (distance) C4'-P energy: -21.989
bonds (distance) P-C4' energy: -27.826
flat angles C4'-P-C4' energy: -26.959
flat angles P-C4'-P energy: -18.095
tors. eta vs tors. theta energy: -30.291
Dist. restrs. and SS energy: 2.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 120
Temperature: 0.900000
Total energy: -587.854256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.854256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.983555 (E_RNA)
where:
Base-Base interactions energy: -421.682
where: short stacking energy: -168.490
Base-Backbone interact. energy: -0.002
local terms energy: -166.299125
where:
bonds (distance) C4'-P energy: -26.323
bonds (distance) P-C4' energy: -31.999
flat angles C4'-P-C4' energy: -33.016
flat angles P-C4'-P energy: -26.365
tors. eta vs tors. theta energy: -48.597
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: 2, replica: 4
=====================================
Write number: 120
Temperature: 0.950000
Total energy: -589.097847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.097847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.209002 (E_RNA)
where:
Base-Base interactions energy: -422.827
where: short stacking energy: -172.251
Base-Backbone interact. energy: -0.002
local terms energy: -166.380180
where:
bonds (distance) C4'-P energy: -31.518
bonds (distance) P-C4' energy: -25.535
flat angles C4'-P-C4' energy: -33.364
flat angles P-C4'-P energy: -25.329
tors. eta vs tors. theta energy: -50.634
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: 3, replica: 3
=====================================
Write number: 120
Temperature: 1.000000
Total energy: -567.995594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.995594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.394898 (E_RNA)
where:
Base-Base interactions energy: -420.271
where: short stacking energy: -170.766
Base-Backbone interact. energy: -0.002
local terms energy: -148.122164
where:
bonds (distance) C4'-P energy: -28.585
bonds (distance) P-C4' energy: -29.248
flat angles C4'-P-C4' energy: -29.016
flat angles P-C4'-P energy: -17.442
tors. eta vs tors. theta energy: -43.831
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: 1
=====================================
Write number: 120
Temperature: 1.050000
Total energy: -575.124843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.124843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.355461 (E_RNA)
where:
Base-Base interactions energy: -417.232
where: short stacking energy: -165.863
Base-Backbone interact. energy: -0.280
local terms energy: -157.844011
where:
bonds (distance) C4'-P energy: -24.900
bonds (distance) P-C4' energy: -33.554
flat angles C4'-P-C4' energy: -26.454
flat angles P-C4'-P energy: -26.436
tors. eta vs tors. theta energy: -46.499
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: 5, replica: 2
=====================================
Write number: 120
Temperature: 1.100000
Total energy: -552.166917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.166917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.387655 (E_RNA)
where:
Base-Base interactions energy: -405.655
where: short stacking energy: -159.209
Base-Backbone interact. energy: -0.005
local terms energy: -146.727441
where:
bonds (distance) C4'-P energy: -30.308
bonds (distance) P-C4' energy: -23.366
flat angles C4'-P-C4' energy: -32.819
flat angles P-C4'-P energy: -13.098
tors. eta vs tors. theta energy: -47.136
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 120
Temperature: 1.150000
Total energy: -539.312834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.312834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.570269 (E_RNA)
where:
Base-Base interactions energy: -394.010
where: short stacking energy: -152.114
Base-Backbone interact. energy: -0.215
local terms energy: -145.346147
where:
bonds (distance) C4'-P energy: -22.867
bonds (distance) P-C4' energy: -23.029
flat angles C4'-P-C4' energy: -31.416
flat angles P-C4'-P energy: -23.655
tors. eta vs tors. theta energy: -44.379
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 120
Temperature: 1.200000
Total energy: -543.088519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.088519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.913659 (E_RNA)
where:
Base-Base interactions energy: -394.736
where: short stacking energy: -157.813
Base-Backbone interact. energy: -0.010
local terms energy: -149.167959
where:
bonds (distance) C4'-P energy: -28.747
bonds (distance) P-C4' energy: -28.365
flat angles C4'-P-C4' energy: -30.055
flat angles P-C4'-P energy: -14.323
tors. eta vs tors. theta energy: -47.678
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: 8, replica: 7
=====================================
Write number: 120
Temperature: 1.250000
Total energy: -521.524526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.524526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.818871 (E_RNA)
where:
Base-Base interactions energy: -399.218
where: short stacking energy: -160.389
Base-Backbone interact. energy: -0.270
local terms energy: -125.214192
where:
bonds (distance) C4'-P energy: -13.509
bonds (distance) P-C4' energy: -18.018
flat angles C4'-P-C4' energy: -29.370
flat angles P-C4'-P energy: -16.169
tors. eta vs tors. theta energy: -48.148
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.883 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 120
Temperature: 1.300000
Total energy: -498.557056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.557056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.346308 (E_RNA)
where:
Base-Base interactions energy: -385.811
where: short stacking energy: -146.415
Base-Backbone interact. energy: 2.043
local terms energy: -115.578212
where:
bonds (distance) C4'-P energy: -12.702
bonds (distance) P-C4' energy: -25.688
flat angles C4'-P-C4' energy: -28.371
flat angles P-C4'-P energy: -14.267
tors. eta vs tors. theta energy: -34.550
Dist. restrs. and SS energy: 0.789 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 120
Temperature: 1.350000
Total energy: -457.915635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.915635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.129861 (E_RNA)
where:
Base-Base interactions energy: -339.777
where: short stacking energy: -119.834
Base-Backbone interact. energy: -0.525
local terms energy: -125.827433
where:
bonds (distance) C4'-P energy: -19.715
bonds (distance) P-C4' energy: -27.846
flat angles C4'-P-C4' energy: -24.049
flat angles P-C4'-P energy: -19.896
tors. eta vs tors. theta energy: -34.322
Dist. restrs. and SS energy: 8.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 121
Temperature: 0.900000
Total energy: -596.819329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.819329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.985531 (E_RNA)
where:
Base-Base interactions energy: -426.924
where: short stacking energy: -175.136
Base-Backbone interact. energy: -0.047
local terms energy: -170.014899
where:
bonds (distance) C4'-P energy: -26.794
bonds (distance) P-C4' energy: -32.982
flat angles C4'-P-C4' energy: -32.939
flat angles P-C4'-P energy: -26.691
tors. eta vs tors. theta energy: -50.609
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: 121
Temperature: 0.950000
Total energy: -574.094370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.094370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.281108 (E_RNA)
where:
Base-Base interactions energy: -427.258
where: short stacking energy: -170.856
Base-Backbone interact. energy: -0.170
local terms energy: -146.853696
where:
bonds (distance) C4'-P energy: -22.803
bonds (distance) P-C4' energy: -27.677
flat angles C4'-P-C4' energy: -33.519
flat angles P-C4'-P energy: -15.615
tors. eta vs tors. theta energy: -47.240
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 121
Temperature: 1.000000
Total energy: -578.980901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.980901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.324569 (E_RNA)
where:
Base-Base interactions energy: -423.185
where: short stacking energy: -172.901
Base-Backbone interact. energy: -0.002
local terms energy: -156.137494
where:
bonds (distance) C4'-P energy: -22.633
bonds (distance) P-C4' energy: -26.082
flat angles C4'-P-C4' energy: -36.494
flat angles P-C4'-P energy: -25.284
tors. eta vs tors. theta energy: -45.644
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: 1
=====================================
Write number: 121
Temperature: 1.050000
Total energy: -568.470659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.470659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.801159 (E_RNA)
where:
Base-Base interactions energy: -412.035
where: short stacking energy: -164.624
Base-Backbone interact. energy: -0.212
local terms energy: -156.954994
where:
bonds (distance) C4'-P energy: -31.505
bonds (distance) P-C4' energy: -16.088
flat angles C4'-P-C4' energy: -33.257
flat angles P-C4'-P energy: -27.012
tors. eta vs tors. theta energy: -49.093
Dist. restrs. and SS energy: 0.331 (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: 2
=====================================
Write number: 121
Temperature: 1.100000
Total energy: -556.429880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.429880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.707320 (E_RNA)
where:
Base-Base interactions energy: -411.451
where: short stacking energy: -161.805
Base-Backbone interact. energy: -0.001
local terms energy: -145.255631
where:
bonds (distance) C4'-P energy: -26.510
bonds (distance) P-C4' energy: -17.691
flat angles C4'-P-C4' energy: -32.161
flat angles P-C4'-P energy: -20.540
tors. eta vs tors. theta energy: -48.354
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: 6, replica: 9
=====================================
Write number: 121
Temperature: 1.150000
Total energy: -548.723846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.723846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.811176 (E_RNA)
where:
Base-Base interactions energy: -394.599
where: short stacking energy: -152.614
Base-Backbone interact. energy: -0.001
local terms energy: -154.211095
where:
bonds (distance) C4'-P energy: -27.718
bonds (distance) P-C4' energy: -27.526
flat angles C4'-P-C4' energy: -31.521
flat angles P-C4'-P energy: -21.589
tors. eta vs tors. theta energy: -45.857
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: 7, replica: 5
=====================================
Write number: 121
Temperature: 1.200000
Total energy: -527.408113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.408113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.602329 (E_RNA)
where:
Base-Base interactions energy: -392.147
where: short stacking energy: -151.492
Base-Backbone interact. energy: -0.189
local terms energy: -135.265943
where:
bonds (distance) C4'-P energy: -25.502
bonds (distance) P-C4' energy: -23.558
flat angles C4'-P-C4' energy: -22.733
flat angles P-C4'-P energy: -18.916
tors. eta vs tors. theta energy: -44.556
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 121
Temperature: 1.250000
Total energy: -492.419198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.419198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.568134 (E_RNA)
where:
Base-Base interactions energy: -364.531
where: short stacking energy: -133.224
Base-Backbone interact. energy: 0.616
local terms energy: -128.653623
where:
bonds (distance) C4'-P energy: -16.580
bonds (distance) P-C4' energy: -26.381
flat angles C4'-P-C4' energy: -25.336
flat angles P-C4'-P energy: -24.522
tors. eta vs tors. theta energy: -35.835
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: 9, replica: 7
=====================================
Write number: 121
Temperature: 1.300000
Total energy: -522.753047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.753047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.159444 (E_RNA)
where:
Base-Base interactions energy: -388.362
where: short stacking energy: -147.889
Base-Backbone interact. energy: -0.329
local terms energy: -135.058484
where:
bonds (distance) C4'-P energy: -25.536
bonds (distance) P-C4' energy: -18.526
flat angles C4'-P-C4' energy: -24.576
flat angles P-C4'-P energy: -23.176
tors. eta vs tors. theta energy: -43.244
Dist. restrs. and SS energy: 0.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.590 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 121
Temperature: 1.350000
Total energy: -453.331210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.331210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.819171 (E_RNA)
where:
Base-Base interactions energy: -334.610
where: short stacking energy: -126.747
Base-Backbone interact. energy: -0.038
local terms energy: -122.171533
where:
bonds (distance) C4'-P energy: -23.663
bonds (distance) P-C4' energy: -23.484
flat angles C4'-P-C4' energy: -26.362
flat angles P-C4'-P energy: -11.984
tors. eta vs tors. theta energy: -36.678
Dist. restrs. and SS energy: 3.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 122
Temperature: 0.900000
Total energy: -594.111950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.111950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.309739 (E_RNA)
where:
Base-Base interactions energy: -434.694
where: short stacking energy: -174.035
Base-Backbone interact. energy: -0.002
local terms energy: -159.614547
where:
bonds (distance) C4'-P energy: -24.547
bonds (distance) P-C4' energy: -26.282
flat angles C4'-P-C4' energy: -31.435
flat angles P-C4'-P energy: -25.621
tors. eta vs tors. theta energy: -51.729
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: 2, replica: 3
=====================================
Write number: 122
Temperature: 0.950000
Total energy: -579.171116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.171116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.368051 (E_RNA)
where:
Base-Base interactions energy: -417.996
where: short stacking energy: -169.232
Base-Backbone interact. energy: -0.286
local terms energy: -161.085916
where:
bonds (distance) C4'-P energy: -32.324
bonds (distance) P-C4' energy: -23.055
flat angles C4'-P-C4' energy: -35.335
flat angles P-C4'-P energy: -22.357
tors. eta vs tors. theta energy: -48.015
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 122
Temperature: 1.000000
Total energy: -573.376588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.376588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.601523 (E_RNA)
where:
Base-Base interactions energy: -425.354
where: short stacking energy: -168.485
Base-Backbone interact. energy: -0.529
local terms energy: -147.786860
where:
bonds (distance) C4'-P energy: -20.523
bonds (distance) P-C4' energy: -29.815
flat angles C4'-P-C4' energy: -29.123
flat angles P-C4'-P energy: -18.417
tors. eta vs tors. theta energy: -49.909
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 122
Temperature: 1.050000
Total energy: -576.054592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.054592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.370602 (E_RNA)
where:
Base-Base interactions energy: -417.212
where: short stacking energy: -162.789
Base-Backbone interact. energy: -0.312
local terms energy: -158.845814
where:
bonds (distance) C4'-P energy: -26.918
bonds (distance) P-C4' energy: -26.247
flat angles C4'-P-C4' energy: -31.037
flat angles P-C4'-P energy: -27.280
tors. eta vs tors. theta energy: -47.364
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: 2
=====================================
Write number: 122
Temperature: 1.100000
Total energy: -551.556811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.556811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.937139 (E_RNA)
where:
Base-Base interactions energy: -411.968
where: short stacking energy: -164.072
Base-Backbone interact. energy: -0.002
local terms energy: -139.966873
where:
bonds (distance) C4'-P energy: -20.014
bonds (distance) P-C4' energy: -20.515
flat angles C4'-P-C4' energy: -27.736
flat angles P-C4'-P energy: -25.359
tors. eta vs tors. theta energy: -46.342
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: 6, replica: 9
=====================================
Write number: 122
Temperature: 1.150000
Total energy: -544.572556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.572556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.688354 (E_RNA)
where:
Base-Base interactions energy: -407.415
where: short stacking energy: -158.854
Base-Backbone interact. energy: -0.497
local terms energy: -136.935477
where:
bonds (distance) C4'-P energy: -21.155
bonds (distance) P-C4' energy: -22.528
flat angles C4'-P-C4' energy: -26.462
flat angles P-C4'-P energy: -20.410
tors. eta vs tors. theta energy: -46.381
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 122
Temperature: 1.200000
Total energy: -493.116998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.116998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.658832 (E_RNA)
where:
Base-Base interactions energy: -371.538
where: short stacking energy: -143.645
Base-Backbone interact. energy: 3.024
local terms energy: -125.145039
where:
bonds (distance) C4'-P energy: -18.511
bonds (distance) P-C4' energy: -29.795
flat angles C4'-P-C4' energy: -28.579
flat angles P-C4'-P energy: -12.973
tors. eta vs tors. theta energy: -35.287
Dist. restrs. and SS energy: 0.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 122
Temperature: 1.250000
Total energy: -512.395591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.395591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.945482 (E_RNA)
where:
Base-Base interactions energy: -377.476
where: short stacking energy: -147.711
Base-Backbone interact. energy: -0.180
local terms energy: -135.288916
where:
bonds (distance) C4'-P energy: -25.701
bonds (distance) P-C4' energy: -23.339
flat angles C4'-P-C4' energy: -27.406
flat angles P-C4'-P energy: -16.302
tors. eta vs tors. theta energy: -42.541
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: 7
=====================================
Write number: 122
Temperature: 1.300000
Total energy: -526.237100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.237100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.477682 (E_RNA)
where:
Base-Base interactions energy: -391.039
where: short stacking energy: -151.434
Base-Backbone interact. energy: 0.313
local terms energy: -135.751813
where:
bonds (distance) C4'-P energy: -26.656
bonds (distance) P-C4' energy: -18.772
flat angles C4'-P-C4' energy: -28.423
flat angles P-C4'-P energy: -17.299
tors. eta vs tors. theta energy: -44.601
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 122
Temperature: 1.350000
Total energy: -447.078565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.078565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.108966 (E_RNA)
where:
Base-Base interactions energy: -336.220
where: short stacking energy: -119.798
Base-Backbone interact. energy: -1.036
local terms energy: -113.853132
where:
bonds (distance) C4'-P energy: -16.483
bonds (distance) P-C4' energy: -28.531
flat angles C4'-P-C4' energy: -25.519
flat angles P-C4'-P energy: -13.252
tors. eta vs tors. theta energy: -30.069
Dist. restrs. and SS energy: 4.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 123
Temperature: 0.900000
Total energy: -595.545263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.545263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.280845 (E_RNA)
where:
Base-Base interactions energy: -432.626
where: short stacking energy: -175.410
Base-Backbone interact. energy: -0.000
local terms energy: -163.654324
where:
bonds (distance) C4'-P energy: -23.969
bonds (distance) P-C4' energy: -29.223
flat angles C4'-P-C4' energy: -34.368
flat angles P-C4'-P energy: -27.248
tors. eta vs tors. theta energy: -48.847
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: 3
=====================================
Write number: 123
Temperature: 0.950000
Total energy: -576.003039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.003039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.174571 (E_RNA)
where:
Base-Base interactions energy: -419.790
where: short stacking energy: -164.068
Base-Backbone interact. energy: -0.282
local terms energy: -156.103388
where:
bonds (distance) C4'-P energy: -24.163
bonds (distance) P-C4' energy: -31.033
flat angles C4'-P-C4' energy: -28.300
flat angles P-C4'-P energy: -26.570
tors. eta vs tors. theta energy: -46.037
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: 123
Temperature: 1.000000
Total energy: -574.915238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.915238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.028504 (E_RNA)
where:
Base-Base interactions energy: -419.953
where: short stacking energy: -172.093
Base-Backbone interact. energy: -0.001
local terms energy: -155.074913
where:
bonds (distance) C4'-P energy: -28.452
bonds (distance) P-C4' energy: -21.088
flat angles C4'-P-C4' energy: -32.967
flat angles P-C4'-P energy: -23.772
tors. eta vs tors. theta energy: -48.796
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 123
Temperature: 1.050000
Total energy: -565.294369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.294369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.399943 (E_RNA)
where:
Base-Base interactions energy: -409.589
where: short stacking energy: -164.969
Base-Backbone interact. energy: -0.004
local terms energy: -155.806354
where:
bonds (distance) C4'-P energy: -29.664
bonds (distance) P-C4' energy: -29.313
flat angles C4'-P-C4' energy: -33.324
flat angles P-C4'-P energy: -16.424
tors. eta vs tors. theta energy: -47.082
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: 2
=====================================
Write number: 123
Temperature: 1.100000
Total energy: -552.008294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.008294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.784642 (E_RNA)
where:
Base-Base interactions energy: -403.909
where: short stacking energy: -162.161
Base-Backbone interact. energy: -0.212
local terms energy: -148.663965
where:
bonds (distance) C4'-P energy: -27.540
bonds (distance) P-C4' energy: -28.996
flat angles C4'-P-C4' energy: -28.287
flat angles P-C4'-P energy: -17.458
tors. eta vs tors. theta energy: -46.383
Dist. restrs. and SS energy: 0.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 123
Temperature: 1.150000
Total energy: -551.159483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.159483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.625260 (E_RNA)
where:
Base-Base interactions energy: -404.770
where: short stacking energy: -164.623
Base-Backbone interact. energy: -0.587
local terms energy: -147.694149
where:
bonds (distance) C4'-P energy: -32.297
bonds (distance) P-C4' energy: -18.881
flat angles C4'-P-C4' energy: -30.206
flat angles P-C4'-P energy: -18.672
tors. eta vs tors. theta energy: -47.639
Dist. restrs. and SS energy: 0.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.426 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 123
Temperature: 1.200000
Total energy: -504.911487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.911487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.416542 (E_RNA)
where:
Base-Base interactions energy: -369.832
where: short stacking energy: -141.121
Base-Backbone interact. energy: 1.939
local terms energy: -139.524370
where:
bonds (distance) C4'-P energy: -21.451
bonds (distance) P-C4' energy: -26.738
flat angles C4'-P-C4' energy: -32.865
flat angles P-C4'-P energy: -21.404
tors. eta vs tors. theta energy: -37.067
Dist. restrs. and SS energy: 2.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 123
Temperature: 1.250000
Total energy: -545.270220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.270220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.707659 (E_RNA)
where:
Base-Base interactions energy: -398.087
where: short stacking energy: -157.232
Base-Backbone interact. energy: -0.008
local terms energy: -147.612624
where:
bonds (distance) C4'-P energy: -25.340
bonds (distance) P-C4' energy: -20.560
flat angles C4'-P-C4' energy: -32.142
flat angles P-C4'-P energy: -20.756
tors. eta vs tors. theta energy: -48.815
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: 9, replica: 5
=====================================
Write number: 123
Temperature: 1.300000
Total energy: -509.346438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.346438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.778660 (E_RNA)
where:
Base-Base interactions energy: -388.419
where: short stacking energy: -151.031
Base-Backbone interact. energy: 0.064
local terms energy: -121.423731
where:
bonds (distance) C4'-P energy: -11.102
bonds (distance) P-C4' energy: -16.440
flat angles C4'-P-C4' energy: -27.220
flat angles P-C4'-P energy: -23.447
tors. eta vs tors. theta energy: -43.215
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: 10, replica: 10
=====================================
Write number: 123
Temperature: 1.350000
Total energy: -442.264685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.264685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.098466 (E_RNA)
where:
Base-Base interactions energy: -336.988
where: short stacking energy: -131.544
Base-Backbone interact. energy: -0.040
local terms energy: -106.070447
where:
bonds (distance) C4'-P energy: -17.142
bonds (distance) P-C4' energy: -19.891
flat angles C4'-P-C4' energy: -22.029
flat angles P-C4'-P energy: -15.384
tors. eta vs tors. theta energy: -31.625
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: 1, replica: 3
=====================================
Write number: 124
Temperature: 0.900000
Total energy: -586.341317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.341317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.450210 (E_RNA)
where:
Base-Base interactions energy: -429.185
where: short stacking energy: -171.139
Base-Backbone interact. energy: -0.002
local terms energy: -157.263443
where:
bonds (distance) C4'-P energy: -25.882
bonds (distance) P-C4' energy: -24.551
flat angles C4'-P-C4' energy: -32.136
flat angles P-C4'-P energy: -27.643
tors. eta vs tors. theta energy: -47.050
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: 6
=====================================
Write number: 124
Temperature: 0.950000
Total energy: -590.498751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.498751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.636253 (E_RNA)
where:
Base-Base interactions energy: -416.663
where: short stacking energy: -164.443
Base-Backbone interact. energy: 0.666
local terms energy: -174.638832
where:
bonds (distance) C4'-P energy: -31.016
bonds (distance) P-C4' energy: -30.407
flat angles C4'-P-C4' energy: -35.136
flat angles P-C4'-P energy: -30.007
tors. eta vs tors. theta energy: -48.074
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 124
Temperature: 1.000000
Total energy: -566.815454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.815454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.924900 (E_RNA)
where:
Base-Base interactions energy: -414.572
where: short stacking energy: -165.399
Base-Backbone interact. energy: -0.016
local terms energy: -152.336606
where:
bonds (distance) C4'-P energy: -27.820
bonds (distance) P-C4' energy: -25.393
flat angles C4'-P-C4' energy: -30.962
flat angles P-C4'-P energy: -21.613
tors. eta vs tors. theta energy: -46.549
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: 4
=====================================
Write number: 124
Temperature: 1.050000
Total energy: -573.015429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.015429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.134605 (E_RNA)
where:
Base-Base interactions energy: -411.996
where: short stacking energy: -159.541
Base-Backbone interact. energy: -0.031
local terms energy: -161.107326
where:
bonds (distance) C4'-P energy: -24.402
bonds (distance) P-C4' energy: -32.187
flat angles C4'-P-C4' energy: -32.344
flat angles P-C4'-P energy: -23.414
tors. eta vs tors. theta energy: -48.760
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 124
Temperature: 1.100000
Total energy: -567.792932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.792932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.049700 (E_RNA)
where:
Base-Base interactions energy: -411.974
where: short stacking energy: -166.602
Base-Backbone interact. energy: -0.008
local terms energy: -156.350068
where:
bonds (distance) C4'-P energy: -25.668
bonds (distance) P-C4' energy: -30.475
flat angles C4'-P-C4' energy: -31.739
flat angles P-C4'-P energy: -22.855
tors. eta vs tors. theta energy: -45.613
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 124
Temperature: 1.150000
Total energy: -558.627177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.627177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.904457 (E_RNA)
where:
Base-Base interactions energy: -403.149
where: short stacking energy: -163.066
Base-Backbone interact. energy: 0.182
local terms energy: -155.937047
where:
bonds (distance) C4'-P energy: -24.495
bonds (distance) P-C4' energy: -27.837
flat angles C4'-P-C4' energy: -32.759
flat angles P-C4'-P energy: -23.212
tors. eta vs tors. theta energy: -47.634
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: 7
=====================================
Write number: 124
Temperature: 1.200000
Total energy: -551.348828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.348828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.867822 (E_RNA)
where:
Base-Base interactions energy: -397.724
where: short stacking energy: -154.814
Base-Backbone interact. energy: -0.536
local terms energy: -153.608429
where:
bonds (distance) C4'-P energy: -24.530
bonds (distance) P-C4' energy: -26.451
flat angles C4'-P-C4' energy: -32.258
flat angles P-C4'-P energy: -20.903
tors. eta vs tors. theta energy: -49.467
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: 124
Temperature: 1.250000
Total energy: -502.864339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.864339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.397032 (E_RNA)
where:
Base-Base interactions energy: -375.323
where: short stacking energy: -144.631
Base-Backbone interact. energy: 0.624
local terms energy: -128.697131
where:
bonds (distance) C4'-P energy: -24.591
bonds (distance) P-C4' energy: -25.124
flat angles C4'-P-C4' energy: -28.581
flat angles P-C4'-P energy: -15.780
tors. eta vs tors. theta energy: -34.622
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: 9, replica: 5
=====================================
Write number: 124
Temperature: 1.300000
Total energy: -520.392320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.392320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.575990 (E_RNA)
where:
Base-Base interactions energy: -392.902
where: short stacking energy: -154.721
Base-Backbone interact. energy: 0.748
local terms energy: -129.298667
where:
bonds (distance) C4'-P energy: -12.670
bonds (distance) P-C4' energy: -23.665
flat angles C4'-P-C4' energy: -28.375
flat angles P-C4'-P energy: -21.637
tors. eta vs tors. theta energy: -42.952
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.877 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 124
Temperature: 1.350000
Total energy: -432.406543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.406543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.502235 (E_RNA)
where:
Base-Base interactions energy: -319.645
where: short stacking energy: -115.093
Base-Backbone interact. energy: 0.560
local terms energy: -118.417737
where:
bonds (distance) C4'-P energy: -23.895
bonds (distance) P-C4' energy: -26.072
flat angles C4'-P-C4' energy: -23.436
flat angles P-C4'-P energy: -17.723
tors. eta vs tors. theta energy: -27.292
Dist. restrs. and SS energy: 5.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 125
Temperature: 0.900000
Total energy: -587.141719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.141719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.700088 (E_RNA)
where:
Base-Base interactions energy: -426.080
where: short stacking energy: -173.129
Base-Backbone interact. energy: -0.002
local terms energy: -161.618621
where:
bonds (distance) C4'-P energy: -27.824
bonds (distance) P-C4' energy: -30.266
flat angles C4'-P-C4' energy: -31.061
flat angles P-C4'-P energy: -22.470
tors. eta vs tors. theta energy: -49.997
Dist. restrs. and SS energy: 0.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 125
Temperature: 0.950000
Total energy: -580.767390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.767390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.020859 (E_RNA)
where:
Base-Base interactions energy: -424.891
where: short stacking energy: -171.100
Base-Backbone interact. energy: -0.002
local terms energy: -156.127489
where:
bonds (distance) C4'-P energy: -29.954
bonds (distance) P-C4' energy: -22.247
flat angles C4'-P-C4' energy: -33.935
flat angles P-C4'-P energy: -22.705
tors. eta vs tors. theta energy: -47.287
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 125
Temperature: 1.000000
Total energy: -571.298991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.298991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.615879 (E_RNA)
where:
Base-Base interactions energy: -416.241
where: short stacking energy: -160.405
Base-Backbone interact. energy: -0.217
local terms energy: -155.157214
where:
bonds (distance) C4'-P energy: -27.385
bonds (distance) P-C4' energy: -29.101
flat angles C4'-P-C4' energy: -30.162
flat angles P-C4'-P energy: -21.431
tors. eta vs tors. theta energy: -47.077
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: 9
=====================================
Write number: 125
Temperature: 1.050000
Total energy: -571.929743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.929743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.091547 (E_RNA)
where:
Base-Base interactions energy: -415.115
where: short stacking energy: -166.461
Base-Backbone interact. energy: -0.002
local terms energy: -156.974434
where:
bonds (distance) C4'-P energy: -27.018
bonds (distance) P-C4' energy: -27.004
flat angles C4'-P-C4' energy: -28.997
flat angles P-C4'-P energy: -23.160
tors. eta vs tors. theta energy: -50.795
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 125
Temperature: 1.100000
Total energy: -557.406754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.406754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.557367 (E_RNA)
where:
Base-Base interactions energy: -414.025
where: short stacking energy: -161.580
Base-Backbone interact. energy: 1.502
local terms energy: -145.034573
where:
bonds (distance) C4'-P energy: -18.845
bonds (distance) P-C4' energy: -23.546
flat angles C4'-P-C4' energy: -31.719
flat angles P-C4'-P energy: -22.800
tors. eta vs tors. theta energy: -48.125
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 125
Temperature: 1.150000
Total energy: -551.351002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.351002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.782984 (E_RNA)
where:
Base-Base interactions energy: -401.678
where: short stacking energy: -154.520
Base-Backbone interact. energy: -0.568
local terms energy: -149.537119
where:
bonds (distance) C4'-P energy: -25.141
bonds (distance) P-C4' energy: -28.247
flat angles C4'-P-C4' energy: -30.686
flat angles P-C4'-P energy: -18.641
tors. eta vs tors. theta energy: -46.823
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: 7, replica: 2
=====================================
Write number: 125
Temperature: 1.200000
Total energy: -538.706864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.706864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.984185 (E_RNA)
where:
Base-Base interactions energy: -397.504
where: short stacking energy: -155.703
Base-Backbone interact. energy: -0.448
local terms energy: -141.032344
where:
bonds (distance) C4'-P energy: -25.350
bonds (distance) P-C4' energy: -18.821
flat angles C4'-P-C4' energy: -31.348
flat angles P-C4'-P energy: -21.678
tors. eta vs tors. theta energy: -43.835
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: 125
Temperature: 1.250000
Total energy: -528.439149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.439149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.857402 (E_RNA)
where:
Base-Base interactions energy: -390.467
where: short stacking energy: -148.302
Base-Backbone interact. energy: -0.096
local terms energy: -138.294430
where:
bonds (distance) C4'-P energy: -26.985
bonds (distance) P-C4' energy: -28.165
flat angles C4'-P-C4' energy: -27.183
flat angles P-C4'-P energy: -15.539
tors. eta vs tors. theta energy: -40.422
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: 9, replica: 8
=====================================
Write number: 125
Temperature: 1.300000
Total energy: -491.517537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.517537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.633640 (E_RNA)
where:
Base-Base interactions energy: -359.954
where: short stacking energy: -133.175
Base-Backbone interact. energy: 0.166
local terms energy: -133.654583
where:
bonds (distance) C4'-P energy: -22.873
bonds (distance) P-C4' energy: -25.565
flat angles C4'-P-C4' energy: -26.787
flat angles P-C4'-P energy: -21.669
tors. eta vs tors. theta energy: -36.761
Dist. restrs. and SS energy: 1.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.809 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 125
Temperature: 1.350000
Total energy: -463.073733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.073733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.683504 (E_RNA)
where:
Base-Base interactions energy: -346.549
where: short stacking energy: -130.735
Base-Backbone interact. energy: 1.424
local terms energy: -120.558383
where:
bonds (distance) C4'-P energy: -22.039
bonds (distance) P-C4' energy: -28.070
flat angles C4'-P-C4' energy: -24.192
flat angles P-C4'-P energy: -16.031
tors. eta vs tors. theta energy: -30.227
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: 1, replica: 1
=====================================
Write number: 126
Temperature: 0.900000
Total energy: -587.160748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.160748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.633123 (E_RNA)
where:
Base-Base interactions energy: -422.067
where: short stacking energy: -167.405
Base-Backbone interact. energy: -0.053
local terms energy: -165.513346
where:
bonds (distance) C4'-P energy: -27.791
bonds (distance) P-C4' energy: -28.592
flat angles C4'-P-C4' energy: -34.536
flat angles P-C4'-P energy: -25.148
tors. eta vs tors. theta energy: -49.446
Dist. restrs. and SS energy: 0.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 126
Temperature: 0.950000
Total energy: -584.648851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.648851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.667574 (E_RNA)
where:
Base-Base interactions energy: -431.340
where: short stacking energy: -175.091
Base-Backbone interact. energy: -0.285
local terms energy: -153.042459
where:
bonds (distance) C4'-P energy: -25.345
bonds (distance) P-C4' energy: -27.024
flat angles C4'-P-C4' energy: -28.752
flat angles P-C4'-P energy: -22.286
tors. eta vs tors. theta energy: -49.636
Dist. restrs. and SS energy: 0.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 126
Temperature: 1.000000
Total energy: -559.549998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.549998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.885247 (E_RNA)
where:
Base-Base interactions energy: -407.303
where: short stacking energy: -163.055
Base-Backbone interact. energy: -0.629
local terms energy: -151.954052
where:
bonds (distance) C4'-P energy: -19.597
bonds (distance) P-C4' energy: -26.253
flat angles C4'-P-C4' energy: -36.011
flat angles P-C4'-P energy: -24.218
tors. eta vs tors. theta energy: -45.875
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: 126
Temperature: 1.050000
Total energy: -557.228297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.228297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.671302 (E_RNA)
where:
Base-Base interactions energy: -412.497
where: short stacking energy: -168.861
Base-Backbone interact. energy: -0.008
local terms energy: -145.246488
where:
bonds (distance) C4'-P energy: -25.054
bonds (distance) P-C4' energy: -20.289
flat angles C4'-P-C4' energy: -31.811
flat angles P-C4'-P energy: -21.917
tors. eta vs tors. theta energy: -46.175
Dist. restrs. and SS energy: 0.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 126
Temperature: 1.100000
Total energy: -559.544484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.544484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.694209 (E_RNA)
where:
Base-Base interactions energy: -405.831
where: short stacking energy: -157.436
Base-Backbone interact. energy: -0.002
local terms energy: -153.861088
where:
bonds (distance) C4'-P energy: -24.451
bonds (distance) P-C4' energy: -28.078
flat angles C4'-P-C4' energy: -33.545
flat angles P-C4'-P energy: -20.742
tors. eta vs tors. theta energy: -47.045
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: 4
=====================================
Write number: 126
Temperature: 1.150000
Total energy: -541.933656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.933656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.239696 (E_RNA)
where:
Base-Base interactions energy: -402.538
where: short stacking energy: -150.456
Base-Backbone interact. energy: -0.006
local terms energy: -139.696427
where:
bonds (distance) C4'-P energy: -24.652
bonds (distance) P-C4' energy: -21.004
flat angles C4'-P-C4' energy: -32.431
flat angles P-C4'-P energy: -17.950
tors. eta vs tors. theta energy: -43.658
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: 126
Temperature: 1.200000
Total energy: -546.773491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.773491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.032354 (E_RNA)
where:
Base-Base interactions energy: -407.856
where: short stacking energy: -162.456
Base-Backbone interact. energy: -0.173
local terms energy: -139.003683
where:
bonds (distance) C4'-P energy: -14.833
bonds (distance) P-C4' energy: -22.754
flat angles C4'-P-C4' energy: -31.997
flat angles P-C4'-P energy: -22.133
tors. eta vs tors. theta energy: -47.287
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: 8, replica: 5
=====================================
Write number: 126
Temperature: 1.250000
Total energy: -528.662370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.662370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.875616 (E_RNA)
where:
Base-Base interactions energy: -394.386
where: short stacking energy: -154.500
Base-Backbone interact. energy: -0.155
local terms energy: -134.335431
where:
bonds (distance) C4'-P energy: -28.512
bonds (distance) P-C4' energy: -21.852
flat angles C4'-P-C4' energy: -25.425
flat angles P-C4'-P energy: -12.876
tors. eta vs tors. theta energy: -45.671
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: 9, replica: 8
=====================================
Write number: 126
Temperature: 1.300000
Total energy: -481.258645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.258645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.564237 (E_RNA)
where:
Base-Base interactions energy: -366.275
where: short stacking energy: -135.864
Base-Backbone interact. energy: 7.285
local terms energy: -124.219849
where:
bonds (distance) C4'-P energy: -25.320
bonds (distance) P-C4' energy: -20.628
flat angles C4'-P-C4' energy: -27.400
flat angles P-C4'-P energy: -20.305
tors. eta vs tors. theta energy: -30.568
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.645 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 126
Temperature: 1.350000
Total energy: -450.374956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.374956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.137066 (E_RNA)
where:
Base-Base interactions energy: -339.288
where: short stacking energy: -123.289
Base-Backbone interact. energy: 2.852
local terms energy: -114.701674
where:
bonds (distance) C4'-P energy: -25.777
bonds (distance) P-C4' energy: -26.030
flat angles C4'-P-C4' energy: -21.550
flat angles P-C4'-P energy: -8.888
tors. eta vs tors. theta energy: -32.456
Dist. restrs. and SS energy: 0.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 127
Temperature: 0.900000
Total energy: -588.305515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.305515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.378784 (E_RNA)
where:
Base-Base interactions energy: -426.449
where: short stacking energy: -176.324
Base-Backbone interact. energy: -0.172
local terms energy: -161.756849
where:
bonds (distance) C4'-P energy: -30.013
bonds (distance) P-C4' energy: -28.045
flat angles C4'-P-C4' energy: -31.513
flat angles P-C4'-P energy: -23.313
tors. eta vs tors. theta energy: -48.873
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: 3
=====================================
Write number: 127
Temperature: 0.950000
Total energy: -598.926555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.926555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.057056 (E_RNA)
where:
Base-Base interactions energy: -435.146
where: short stacking energy: -175.872
Base-Backbone interact. energy: -0.016
local terms energy: -163.895962
where:
bonds (distance) C4'-P energy: -29.467
bonds (distance) P-C4' energy: -28.054
flat angles C4'-P-C4' energy: -31.225
flat angles P-C4'-P energy: -24.306
tors. eta vs tors. theta energy: -50.844
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: 127
Temperature: 1.000000
Total energy: -559.186817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.186817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.698832 (E_RNA)
where:
Base-Base interactions energy: -406.540
where: short stacking energy: -166.354
Base-Backbone interact. energy: 0.596
local terms energy: -153.755151
where:
bonds (distance) C4'-P energy: -22.041
bonds (distance) P-C4' energy: -29.600
flat angles C4'-P-C4' energy: -32.142
flat angles P-C4'-P energy: -21.959
tors. eta vs tors. theta energy: -48.013
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: 7
=====================================
Write number: 127
Temperature: 1.050000
Total energy: -574.747907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.747907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.022960 (E_RNA)
where:
Base-Base interactions energy: -412.779
where: short stacking energy: -166.792
Base-Backbone interact. energy: -0.025
local terms energy: -162.915289
where:
bonds (distance) C4'-P energy: -28.306
bonds (distance) P-C4' energy: -26.882
flat angles C4'-P-C4' energy: -35.331
flat angles P-C4'-P energy: -26.359
tors. eta vs tors. theta energy: -46.037
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.696 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 127
Temperature: 1.100000
Total energy: -556.759360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.759360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.121665 (E_RNA)
where:
Base-Base interactions energy: -410.229
where: short stacking energy: -165.499
Base-Backbone interact. energy: -0.025
local terms energy: -147.220925
where:
bonds (distance) C4'-P energy: -23.646
bonds (distance) P-C4' energy: -28.646
flat angles C4'-P-C4' energy: -28.215
flat angles P-C4'-P energy: -18.979
tors. eta vs tors. theta energy: -47.734
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 127
Temperature: 1.150000
Total energy: -550.549110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.549110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.780902 (E_RNA)
where:
Base-Base interactions energy: -402.372
where: short stacking energy: -161.668
Base-Backbone interact. energy: -0.146
local terms energy: -148.262151
where:
bonds (distance) C4'-P energy: -19.773
bonds (distance) P-C4' energy: -29.829
flat angles C4'-P-C4' energy: -29.316
flat angles P-C4'-P energy: -22.630
tors. eta vs tors. theta energy: -46.714
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 127
Temperature: 1.200000
Total energy: -545.804951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.804951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.168033 (E_RNA)
where:
Base-Base interactions energy: -398.822
where: short stacking energy: -154.461
Base-Backbone interact. energy: -0.001
local terms energy: -147.345668
where:
bonds (distance) C4'-P energy: -22.971
bonds (distance) P-C4' energy: -23.230
flat angles C4'-P-C4' energy: -32.036
flat angles P-C4'-P energy: -24.735
tors. eta vs tors. theta energy: -44.372
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: 8, replica: 8
=====================================
Write number: 127
Temperature: 1.250000
Total energy: -485.358063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.358063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.431928 (E_RNA)
where:
Base-Base interactions energy: -366.189
where: short stacking energy: -136.855
Base-Backbone interact. energy: 6.266
local terms energy: -126.508457
where:
bonds (distance) C4'-P energy: -22.377
bonds (distance) P-C4' energy: -22.423
flat angles C4'-P-C4' energy: -30.532
flat angles P-C4'-P energy: -18.665
tors. eta vs tors. theta energy: -32.512
Dist. restrs. and SS energy: 1.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 127
Temperature: 1.300000
Total energy: -515.496445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.496445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.742726 (E_RNA)
where:
Base-Base interactions energy: -390.877
where: short stacking energy: -156.788
Base-Backbone interact. energy: -0.594
local terms energy: -124.271794
where:
bonds (distance) C4'-P energy: -19.249
bonds (distance) P-C4' energy: -20.263
flat angles C4'-P-C4' energy: -24.844
flat angles P-C4'-P energy: -19.121
tors. eta vs tors. theta energy: -40.795
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 127
Temperature: 1.350000
Total energy: -412.929022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.929022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.915483 (E_RNA)
where:
Base-Base interactions energy: -310.010
where: short stacking energy: -118.270
Base-Backbone interact. energy: 2.084
local terms energy: -107.988940
where:
bonds (distance) C4'-P energy: -23.318
bonds (distance) P-C4' energy: -18.579
flat angles C4'-P-C4' energy: -18.071
flat angles P-C4'-P energy: -19.773
tors. eta vs tors. theta energy: -28.248
Dist. restrs. and SS energy: 2.986 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 128
Temperature: 0.900000
Total energy: -603.135816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.135816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.306103 (E_RNA)
where:
Base-Base interactions energy: -435.590
where: short stacking energy: -172.763
Base-Backbone interact. energy: -0.003
local terms energy: -167.713381
where:
bonds (distance) C4'-P energy: -26.649
bonds (distance) P-C4' energy: -34.148
flat angles C4'-P-C4' energy: -31.926
flat angles P-C4'-P energy: -25.657
tors. eta vs tors. theta energy: -49.333
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 128
Temperature: 0.950000
Total energy: -584.056321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.056321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.277709 (E_RNA)
where:
Base-Base interactions energy: -424.154
where: short stacking energy: -168.855
Base-Backbone interact. energy: -0.043
local terms energy: -160.080924
where:
bonds (distance) C4'-P energy: -26.492
bonds (distance) P-C4' energy: -28.614
flat angles C4'-P-C4' energy: -30.953
flat angles P-C4'-P energy: -24.957
tors. eta vs tors. theta energy: -49.064
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 128
Temperature: 1.000000
Total energy: -579.578888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.578888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.324692 (E_RNA)
where:
Base-Base interactions energy: -419.062
where: short stacking energy: -173.206
Base-Backbone interact. energy: -0.001
local terms energy: -161.261101
where:
bonds (distance) C4'-P energy: -27.310
bonds (distance) P-C4' energy: -24.777
flat angles C4'-P-C4' energy: -33.973
flat angles P-C4'-P energy: -25.990
tors. eta vs tors. theta energy: -49.212
Dist. restrs. and SS energy: 0.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 128
Temperature: 1.050000
Total energy: -567.294793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.294793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.263591 (E_RNA)
where:
Base-Base interactions energy: -412.055
where: short stacking energy: -164.073
Base-Backbone interact. energy: -0.582
local terms energy: -155.627194
where:
bonds (distance) C4'-P energy: -26.817
bonds (distance) P-C4' energy: -29.722
flat angles C4'-P-C4' energy: -30.394
flat angles P-C4'-P energy: -20.833
tors. eta vs tors. theta energy: -47.862
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: 5, replica: 2
=====================================
Write number: 128
Temperature: 1.100000
Total energy: -565.439544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.439544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.203440 (E_RNA)
where:
Base-Base interactions energy: -413.134
where: short stacking energy: -164.876
Base-Backbone interact. energy: -0.796
local terms energy: -152.272463
where:
bonds (distance) C4'-P energy: -19.549
bonds (distance) P-C4' energy: -25.112
flat angles C4'-P-C4' energy: -33.569
flat angles P-C4'-P energy: -25.086
tors. eta vs tors. theta energy: -48.957
Dist. restrs. and SS energy: 0.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 128
Temperature: 1.150000
Total energy: -553.944147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.944147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.936959 (E_RNA)
where:
Base-Base interactions energy: -397.093
where: short stacking energy: -165.289
Base-Backbone interact. energy: -1.123
local terms energy: -157.487186
where:
bonds (distance) C4'-P energy: -26.101
bonds (distance) P-C4' energy: -27.018
flat angles C4'-P-C4' energy: -30.977
flat angles P-C4'-P energy: -25.602
tors. eta vs tors. theta energy: -47.790
Dist. restrs. and SS energy: 0.993 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.766 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 128
Temperature: 1.200000
Total energy: -542.135224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.135224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.455228 (E_RNA)
where:
Base-Base interactions energy: -396.333
where: short stacking energy: -155.680
Base-Backbone interact. energy: -0.041
local terms energy: -146.080752
where:
bonds (distance) C4'-P energy: -23.323
bonds (distance) P-C4' energy: -23.367
flat angles C4'-P-C4' energy: -29.573
flat angles P-C4'-P energy: -22.150
tors. eta vs tors. theta energy: -47.667
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: 8
=====================================
Write number: 128
Temperature: 1.250000
Total energy: -490.003430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.003430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.215300 (E_RNA)
where:
Base-Base interactions energy: -355.331
where: short stacking energy: -134.355
Base-Backbone interact. energy: -0.382
local terms energy: -135.769964
where:
bonds (distance) C4'-P energy: -26.052
bonds (distance) P-C4' energy: -24.165
flat angles C4'-P-C4' energy: -30.330
flat angles P-C4'-P energy: -18.352
tors. eta vs tors. theta energy: -36.871
Dist. restrs. and SS energy: 1.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 128
Temperature: 1.300000
Total energy: -524.534714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.534714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.139280 (E_RNA)
where:
Base-Base interactions energy: -392.320
where: short stacking energy: -157.057
Base-Backbone interact. energy: -0.056
local terms energy: -132.763688
where:
bonds (distance) C4'-P energy: -19.688
bonds (distance) P-C4' energy: -20.295
flat angles C4'-P-C4' energy: -30.604
flat angles P-C4'-P energy: -16.938
tors. eta vs tors. theta energy: -45.239
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: 10, replica: 10
=====================================
Write number: 128
Temperature: 1.350000
Total energy: -437.177389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.177389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.779652 (E_RNA)
where:
Base-Base interactions energy: -327.268
where: short stacking energy: -129.807
Base-Backbone interact. energy: -1.389
local terms energy: -116.122864
where:
bonds (distance) C4'-P energy: -25.320
bonds (distance) P-C4' energy: -26.086
flat angles C4'-P-C4' energy: -18.683
flat angles P-C4'-P energy: -16.502
tors. eta vs tors. theta energy: -29.532
Dist. restrs. and SS energy: 7.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 129
Temperature: 0.900000
Total energy: -595.272172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.272172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.516222 (E_RNA)
where:
Base-Base interactions energy: -425.145
where: short stacking energy: -171.569
Base-Backbone interact. energy: -0.575
local terms energy: -169.795872
where:
bonds (distance) C4'-P energy: -31.630
bonds (distance) P-C4' energy: -27.544
flat angles C4'-P-C4' energy: -34.369
flat angles P-C4'-P energy: -25.356
tors. eta vs tors. theta energy: -50.897
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: 7
=====================================
Write number: 129
Temperature: 0.950000
Total energy: -581.757027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.757027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.145854 (E_RNA)
where:
Base-Base interactions energy: -419.813
where: short stacking energy: -168.076
Base-Backbone interact. energy: -0.001
local terms energy: -162.332340
where:
bonds (distance) C4'-P energy: -32.715
bonds (distance) P-C4' energy: -27.584
flat angles C4'-P-C4' energy: -28.690
flat angles P-C4'-P energy: -26.258
tors. eta vs tors. theta energy: -47.086
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 129
Temperature: 1.000000
Total energy: -583.174692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.174692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.246941 (E_RNA)
where:
Base-Base interactions energy: -427.238
where: short stacking energy: -170.459
Base-Backbone interact. energy: -0.010
local terms energy: -155.998844
where:
bonds (distance) C4'-P energy: -24.405
bonds (distance) P-C4' energy: -27.390
flat angles C4'-P-C4' energy: -31.619
flat angles P-C4'-P energy: -22.326
tors. eta vs tors. theta energy: -50.259
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 129
Temperature: 1.050000
Total energy: -577.355806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.355806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.688962 (E_RNA)
where:
Base-Base interactions energy: -416.150
where: short stacking energy: -165.618
Base-Backbone interact. energy: -0.025
local terms energy: -161.514194
where:
bonds (distance) C4'-P energy: -29.205
bonds (distance) P-C4' energy: -29.794
flat angles C4'-P-C4' energy: -29.719
flat angles P-C4'-P energy: -21.973
tors. eta vs tors. theta energy: -50.824
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 129
Temperature: 1.100000
Total energy: -568.218299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.218299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.310384 (E_RNA)
where:
Base-Base interactions energy: -422.431
where: short stacking energy: -171.036
Base-Backbone interact. energy: -0.254
local terms energy: -145.625332
where:
bonds (distance) C4'-P energy: -21.683
bonds (distance) P-C4' energy: -22.332
flat angles C4'-P-C4' energy: -30.819
flat angles P-C4'-P energy: -21.910
tors. eta vs tors. theta energy: -48.881
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: 6, replica: 4
=====================================
Write number: 129
Temperature: 1.150000
Total energy: -556.178007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.178007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.457770 (E_RNA)
where:
Base-Base interactions energy: -410.954
where: short stacking energy: -162.619
Base-Backbone interact. energy: -0.001
local terms energy: -145.503091
where:
bonds (distance) C4'-P energy: -19.507
bonds (distance) P-C4' energy: -26.434
flat angles C4'-P-C4' energy: -30.464
flat angles P-C4'-P energy: -23.674
tors. eta vs tors. theta energy: -45.425
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: 7, replica: 6
=====================================
Write number: 129
Temperature: 1.200000
Total energy: -541.875051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.875051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.753253 (E_RNA)
where:
Base-Base interactions energy: -403.978
where: short stacking energy: -160.755
Base-Backbone interact. energy: -0.023
local terms energy: -139.546221
where:
bonds (distance) C4'-P energy: -23.527
bonds (distance) P-C4' energy: -20.263
flat angles C4'-P-C4' energy: -34.032
flat angles P-C4'-P energy: -16.747
tors. eta vs tors. theta energy: -44.977
Dist. restrs. and SS energy: 0.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.794 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 129
Temperature: 1.250000
Total energy: -521.742554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.742554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.947927 (E_RNA)
where:
Base-Base interactions energy: -388.568
where: short stacking energy: -150.501
Base-Backbone interact. energy: -0.087
local terms energy: -133.292404
where:
bonds (distance) C4'-P energy: -18.515
bonds (distance) P-C4' energy: -28.680
flat angles C4'-P-C4' energy: -22.947
flat angles P-C4'-P energy: -19.028
tors. eta vs tors. theta energy: -44.123
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 129
Temperature: 1.300000
Total energy: -473.024133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.024133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.039053 (E_RNA)
where:
Base-Base interactions energy: -341.121
where: short stacking energy: -119.233
Base-Backbone interact. energy: 0.393
local terms energy: -133.311381
where:
bonds (distance) C4'-P energy: -17.297
bonds (distance) P-C4' energy: -27.002
flat angles C4'-P-C4' energy: -31.633
flat angles P-C4'-P energy: -23.227
tors. eta vs tors. theta energy: -34.153
Dist. restrs. and SS energy: 1.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 129
Temperature: 1.350000
Total energy: -431.906787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.906787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.852310 (E_RNA)
where:
Base-Base interactions energy: -333.810
where: short stacking energy: -127.339
Base-Backbone interact. energy: 4.772
local terms energy: -104.814698
where:
bonds (distance) C4'-P energy: -18.502
bonds (distance) P-C4' energy: -13.795
flat angles C4'-P-C4' energy: -20.286
flat angles P-C4'-P energy: -17.528
tors. eta vs tors. theta energy: -34.704
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: 1, replica: 3
=====================================
Write number: 130
Temperature: 0.900000
Total energy: -595.245613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.245613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.470772 (E_RNA)
where:
Base-Base interactions energy: -430.931
where: short stacking energy: -166.571
Base-Backbone interact. energy: -0.239
local terms energy: -164.300848
where:
bonds (distance) C4'-P energy: -29.200
bonds (distance) P-C4' energy: -30.793
flat angles C4'-P-C4' energy: -29.158
flat angles P-C4'-P energy: -25.301
tors. eta vs tors. theta energy: -49.849
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: 7
=====================================
Write number: 130
Temperature: 0.950000
Total energy: -587.969907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.969907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.065476 (E_RNA)
where:
Base-Base interactions energy: -423.969
where: short stacking energy: -169.019
Base-Backbone interact. energy: -0.578
local terms energy: -163.518934
where:
bonds (distance) C4'-P energy: -24.959
bonds (distance) P-C4' energy: -31.870
flat angles C4'-P-C4' energy: -33.961
flat angles P-C4'-P energy: -24.662
tors. eta vs tors. theta energy: -48.067
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: 3, replica: 2
=====================================
Write number: 130
Temperature: 1.000000
Total energy: -585.607524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.607524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.825118 (E_RNA)
where:
Base-Base interactions energy: -429.545
where: short stacking energy: -169.871
Base-Backbone interact. energy: -0.035
local terms energy: -156.430346
where:
bonds (distance) C4'-P energy: -23.242
bonds (distance) P-C4' energy: -23.695
flat angles C4'-P-C4' energy: -32.190
flat angles P-C4'-P energy: -26.382
tors. eta vs tors. theta energy: -50.922
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 130
Temperature: 1.050000
Total energy: -570.239988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.239988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.872758 (E_RNA)
where:
Base-Base interactions energy: -422.697
where: short stacking energy: -169.852
Base-Backbone interact. energy: -0.026
local terms energy: -148.148961
where:
bonds (distance) C4'-P energy: -23.417
bonds (distance) P-C4' energy: -24.964
flat angles C4'-P-C4' energy: -28.386
flat angles P-C4'-P energy: -21.744
tors. eta vs tors. theta energy: -49.638
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: 5, replica: 9
=====================================
Write number: 130
Temperature: 1.100000
Total energy: -563.362303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.362303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.438514 (E_RNA)
where:
Base-Base interactions energy: -407.504
where: short stacking energy: -160.096
Base-Backbone interact. energy: -0.011
local terms energy: -155.923203
where:
bonds (distance) C4'-P energy: -22.374
bonds (distance) P-C4' energy: -29.791
flat angles C4'-P-C4' energy: -29.401
flat angles P-C4'-P energy: -25.730
tors. eta vs tors. theta energy: -48.627
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: 6, replica: 4
=====================================
Write number: 130
Temperature: 1.150000
Total energy: -565.658481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.658481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.750657 (E_RNA)
where:
Base-Base interactions energy: -410.568
where: short stacking energy: -161.004
Base-Backbone interact. energy: -0.281
local terms energy: -154.901761
where:
bonds (distance) C4'-P energy: -21.671
bonds (distance) P-C4' energy: -27.782
flat angles C4'-P-C4' energy: -33.470
flat angles P-C4'-P energy: -25.480
tors. eta vs tors. theta energy: -46.500
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: 7, replica: 6
=====================================
Write number: 130
Temperature: 1.200000
Total energy: -523.379607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.379607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.842433 (E_RNA)
where:
Base-Base interactions energy: -394.962
where: short stacking energy: -157.934
Base-Backbone interact. energy: -0.224
local terms energy: -128.656166
where:
bonds (distance) C4'-P energy: -19.011
bonds (distance) P-C4' energy: -18.118
flat angles C4'-P-C4' energy: -28.745
flat angles P-C4'-P energy: -19.807
tors. eta vs tors. theta energy: -42.975
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: 5
=====================================
Write number: 130
Temperature: 1.250000
Total energy: -537.378183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.378183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.110492 (E_RNA)
where:
Base-Base interactions energy: -389.795
where: short stacking energy: -151.829
Base-Backbone interact. energy: -0.003
local terms energy: -148.312339
where:
bonds (distance) C4'-P energy: -23.359
bonds (distance) P-C4' energy: -32.348
flat angles C4'-P-C4' energy: -25.343
flat angles P-C4'-P energy: -23.541
tors. eta vs tors. theta energy: -43.722
Dist. restrs. and SS energy: 0.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 130
Temperature: 1.300000
Total energy: -452.702283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.702283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.855118 (E_RNA)
where:
Base-Base interactions energy: -334.279
where: short stacking energy: -121.801
Base-Backbone interact. energy: 0.744
local terms energy: -126.320178
where:
bonds (distance) C4'-P energy: -28.288
bonds (distance) P-C4' energy: -24.904
flat angles C4'-P-C4' energy: -22.849
flat angles P-C4'-P energy: -19.684
tors. eta vs tors. theta energy: -30.596
Dist. restrs. and SS energy: 7.153 (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: 8
=====================================
Write number: 130
Temperature: 1.350000
Total energy: -459.748495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.748495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.359958 (E_RNA)
where:
Base-Base interactions energy: -343.638
where: short stacking energy: -129.518
Base-Backbone interact. energy: -1.184
local terms energy: -119.357995
where:
bonds (distance) C4'-P energy: -17.159
bonds (distance) P-C4' energy: -24.728
flat angles C4'-P-C4' energy: -26.337
flat angles P-C4'-P energy: -17.798
tors. eta vs tors. theta energy: -33.336
Dist. restrs. and SS energy: 1.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.820 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 131
Temperature: 0.900000
Total energy: -590.220421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.220421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.419698 (E_RNA)
where:
Base-Base interactions energy: -430.286
where: short stacking energy: -179.424
Base-Backbone interact. energy: -0.209
local terms energy: -159.924483
where:
bonds (distance) C4'-P energy: -31.398
bonds (distance) P-C4' energy: -25.222
flat angles C4'-P-C4' energy: -30.810
flat angles P-C4'-P energy: -22.767
tors. eta vs tors. theta energy: -49.728
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 131
Temperature: 0.950000
Total energy: -587.003358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.003358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.198005 (E_RNA)
where:
Base-Base interactions energy: -428.719
where: short stacking energy: -172.132
Base-Backbone interact. energy: -0.003
local terms energy: -158.476555
where:
bonds (distance) C4'-P energy: -29.537
bonds (distance) P-C4' energy: -26.261
flat angles C4'-P-C4' energy: -31.165
flat angles P-C4'-P energy: -20.913
tors. eta vs tors. theta energy: -50.600
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: 2
=====================================
Write number: 131
Temperature: 1.000000
Total energy: -575.955569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.955569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.078773 (E_RNA)
where:
Base-Base interactions energy: -415.386
where: short stacking energy: -166.772
Base-Backbone interact. energy: -0.173
local terms energy: -161.066856
where:
bonds (distance) C4'-P energy: -31.480
bonds (distance) P-C4' energy: -28.592
flat angles C4'-P-C4' energy: -29.901
flat angles P-C4'-P energy: -24.278
tors. eta vs tors. theta energy: -46.816
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 131
Temperature: 1.050000
Total energy: -568.755524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.755524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.924164 (E_RNA)
where:
Base-Base interactions energy: -419.802
where: short stacking energy: -171.381
Base-Backbone interact. energy: -0.280
local terms energy: -148.841874
where:
bonds (distance) C4'-P energy: -27.306
bonds (distance) P-C4' energy: -19.796
flat angles C4'-P-C4' energy: -31.112
flat angles P-C4'-P energy: -23.302
tors. eta vs tors. theta energy: -47.326
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: 5, replica: 1
=====================================
Write number: 131
Temperature: 1.100000
Total energy: -571.506797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.506797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.657654 (E_RNA)
where:
Base-Base interactions energy: -422.424
where: short stacking energy: -169.094
Base-Backbone interact. energy: -0.000
local terms energy: -149.619029
where:
bonds (distance) C4'-P energy: -24.729
bonds (distance) P-C4' energy: -20.522
flat angles C4'-P-C4' energy: -32.604
flat angles P-C4'-P energy: -24.894
tors. eta vs tors. theta energy: -46.870
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 131
Temperature: 1.150000
Total energy: -543.660108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.660108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.763833 (E_RNA)
where:
Base-Base interactions energy: -402.465
where: short stacking energy: -166.948
Base-Backbone interact. energy: -0.303
local terms energy: -142.028819
where:
bonds (distance) C4'-P energy: -16.147
bonds (distance) P-C4' energy: -26.742
flat angles C4'-P-C4' energy: -30.857
flat angles P-C4'-P energy: -20.372
tors. eta vs tors. theta energy: -47.911
Dist. restrs. and SS energy: 1.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 131
Temperature: 1.200000
Total energy: -540.947653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.947653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.343102 (E_RNA)
where:
Base-Base interactions energy: -396.523
where: short stacking energy: -163.296
Base-Backbone interact. energy: 0.658
local terms energy: -145.478245
where:
bonds (distance) C4'-P energy: -21.845
bonds (distance) P-C4' energy: -22.886
flat angles C4'-P-C4' energy: -32.377
flat angles P-C4'-P energy: -21.005
tors. eta vs tors. theta energy: -47.366
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 131
Temperature: 1.250000
Total energy: -535.668329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.668329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.913691 (E_RNA)
where:
Base-Base interactions energy: -396.401
where: short stacking energy: -157.052
Base-Backbone interact. energy: -0.094
local terms energy: -139.418412
where:
bonds (distance) C4'-P energy: -20.990
bonds (distance) P-C4' energy: -25.401
flat angles C4'-P-C4' energy: -31.588
flat angles P-C4'-P energy: -20.465
tors. eta vs tors. theta energy: -40.975
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: 9, replica: 10
=====================================
Write number: 131
Temperature: 1.300000
Total energy: -467.893025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.893025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.391912 (E_RNA)
where:
Base-Base interactions energy: -339.628
where: short stacking energy: -129.632
Base-Backbone interact. energy: -1.350
local terms energy: -128.414750
where:
bonds (distance) C4'-P energy: -23.457
bonds (distance) P-C4' energy: -27.997
flat angles C4'-P-C4' energy: -28.622
flat angles P-C4'-P energy: -17.234
tors. eta vs tors. theta energy: -31.105
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: 10, replica: 8
=====================================
Write number: 131
Temperature: 1.350000
Total energy: -475.651151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.651151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.348599 (E_RNA)
where:
Base-Base interactions energy: -354.234
where: short stacking energy: -126.138
Base-Backbone interact. energy: -0.826
local terms energy: -121.289150
where:
bonds (distance) C4'-P energy: -16.239
bonds (distance) P-C4' energy: -24.900
flat angles C4'-P-C4' energy: -28.666
flat angles P-C4'-P energy: -19.058
tors. eta vs tors. theta energy: -32.427
Dist. restrs. and SS energy: 0.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 132
Temperature: 0.900000
Total energy: -581.659285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.659285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.729026 (E_RNA)
where:
Base-Base interactions energy: -424.263
where: short stacking energy: -165.932
Base-Backbone interact. energy: -0.005
local terms energy: -157.460325
where:
bonds (distance) C4'-P energy: -24.552
bonds (distance) P-C4' energy: -30.201
flat angles C4'-P-C4' energy: -33.768
flat angles P-C4'-P energy: -24.797
tors. eta vs tors. theta energy: -44.143
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: 3
=====================================
Write number: 132
Temperature: 0.950000
Total energy: -588.124044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.124044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.188298 (E_RNA)
where:
Base-Base interactions energy: -429.838
where: short stacking energy: -172.692
Base-Backbone interact. energy: -0.171
local terms energy: -158.179570
where:
bonds (distance) C4'-P energy: -24.087
bonds (distance) P-C4' energy: -23.693
flat angles C4'-P-C4' energy: -34.537
flat angles P-C4'-P energy: -26.600
tors. eta vs tors. theta energy: -49.263
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: 3, replica: 2
=====================================
Write number: 132
Temperature: 1.000000
Total energy: -589.152517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.152517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.275870 (E_RNA)
where:
Base-Base interactions energy: -425.629
where: short stacking energy: -170.553
Base-Backbone interact. energy: -0.087
local terms energy: -163.560554
where:
bonds (distance) C4'-P energy: -26.929
bonds (distance) P-C4' energy: -30.734
flat angles C4'-P-C4' energy: -32.720
flat angles P-C4'-P energy: -24.551
tors. eta vs tors. theta energy: -48.626
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 132
Temperature: 1.050000
Total energy: -569.476311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.476311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.673321 (E_RNA)
where:
Base-Base interactions energy: -412.761
where: short stacking energy: -158.783
Base-Backbone interact. energy: -0.001
local terms energy: -156.911687
where:
bonds (distance) C4'-P energy: -26.245
bonds (distance) P-C4' energy: -31.728
flat angles C4'-P-C4' energy: -30.396
flat angles P-C4'-P energy: -24.260
tors. eta vs tors. theta energy: -44.282
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 132
Temperature: 1.100000
Total energy: -567.845542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.845542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.471251 (E_RNA)
where:
Base-Base interactions energy: -407.146
where: short stacking energy: -167.550
Base-Backbone interact. energy: -0.065
local terms energy: -161.505319
where:
bonds (distance) C4'-P energy: -26.226
bonds (distance) P-C4' energy: -28.875
flat angles C4'-P-C4' energy: -33.563
flat angles P-C4'-P energy: -24.067
tors. eta vs tors. theta energy: -48.775
Dist. restrs. and SS energy: 0.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 132
Temperature: 1.150000
Total energy: -543.593695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.593695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.794772 (E_RNA)
where:
Base-Base interactions energy: -401.721
where: short stacking energy: -156.081
Base-Backbone interact. energy: -0.287
local terms energy: -141.793930
where:
bonds (distance) C4'-P energy: -22.332
bonds (distance) P-C4' energy: -25.120
flat angles C4'-P-C4' energy: -30.610
flat angles P-C4'-P energy: -17.922
tors. eta vs tors. theta energy: -45.810
Dist. restrs. and SS energy: 0.201 (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: 5
=====================================
Write number: 132
Temperature: 1.200000
Total energy: -535.146750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.146750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.340909 (E_RNA)
where:
Base-Base interactions energy: -396.043
where: short stacking energy: -157.500
Base-Backbone interact. energy: -0.130
local terms energy: -139.168017
where:
bonds (distance) C4'-P energy: -26.519
bonds (distance) P-C4' energy: -24.553
flat angles C4'-P-C4' energy: -26.893
flat angles P-C4'-P energy: -17.678
tors. eta vs tors. theta energy: -43.524
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 132
Temperature: 1.250000
Total energy: -542.558651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.558651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.030894 (E_RNA)
where:
Base-Base interactions energy: -395.712
where: short stacking energy: -156.563
Base-Backbone interact. energy: -0.617
local terms energy: -147.311940
where:
bonds (distance) C4'-P energy: -23.900
bonds (distance) P-C4' energy: -19.454
flat angles C4'-P-C4' energy: -33.131
flat angles P-C4'-P energy: -23.594
tors. eta vs tors. theta energy: -47.233
Dist. restrs. and SS energy: 0.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 132
Temperature: 1.300000
Total energy: -503.515741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.515741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.031027 (E_RNA)
where:
Base-Base interactions energy: -370.104
where: short stacking energy: -139.757
Base-Backbone interact. energy: 5.555
local terms energy: -139.481821
where:
bonds (distance) C4'-P energy: -20.889
bonds (distance) P-C4' energy: -28.995
flat angles C4'-P-C4' energy: -27.881
flat angles P-C4'-P energy: -24.778
tors. eta vs tors. theta energy: -36.939
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: 10, replica: 10
=====================================
Write number: 132
Temperature: 1.350000
Total energy: -461.439284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.439284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.264311 (E_RNA)
where:
Base-Base interactions energy: -345.387
where: short stacking energy: -122.556
Base-Backbone interact. energy: 0.288
local terms energy: -118.166011
where:
bonds (distance) C4'-P energy: -22.523
bonds (distance) P-C4' energy: -26.116
flat angles C4'-P-C4' energy: -19.970
flat angles P-C4'-P energy: -12.343
tors. eta vs tors. theta energy: -37.214
Dist. restrs. and SS energy: 1.825 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 133
Temperature: 0.900000
Total energy: -597.354289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.354289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.543996 (E_RNA)
where:
Base-Base interactions energy: -440.170
where: short stacking energy: -174.835
Base-Backbone interact. energy: -0.145
local terms energy: -157.229001
where:
bonds (distance) C4'-P energy: -23.447
bonds (distance) P-C4' energy: -28.217
flat angles C4'-P-C4' energy: -35.771
flat angles P-C4'-P energy: -25.249
tors. eta vs tors. theta energy: -44.545
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 133
Temperature: 0.950000
Total energy: -587.961339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.961339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.429005 (E_RNA)
where:
Base-Base interactions energy: -417.762
where: short stacking energy: -168.256
Base-Backbone interact. energy: -0.004
local terms energy: -172.050184
where:
bonds (distance) C4'-P energy: -26.603
bonds (distance) P-C4' energy: -33.305
flat angles C4'-P-C4' energy: -35.174
flat angles P-C4'-P energy: -25.541
tors. eta vs tors. theta energy: -51.426
Dist. restrs. and SS energy: 0.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.387 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 133
Temperature: 1.000000
Total energy: -572.324285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.324285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.484645 (E_RNA)
where:
Base-Base interactions energy: -416.249
where: short stacking energy: -167.467
Base-Backbone interact. energy: -0.021
local terms energy: -156.214445
where:
bonds (distance) C4'-P energy: -29.051
bonds (distance) P-C4' energy: -26.331
flat angles C4'-P-C4' energy: -30.987
flat angles P-C4'-P energy: -21.616
tors. eta vs tors. theta energy: -48.229
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: 1
=====================================
Write number: 133
Temperature: 1.050000
Total energy: -572.916406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.916406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.190297 (E_RNA)
where:
Base-Base interactions energy: -415.229
where: short stacking energy: -171.068
Base-Backbone interact. energy: -0.005
local terms energy: -157.956812
where:
bonds (distance) C4'-P energy: -26.269
bonds (distance) P-C4' energy: -25.852
flat angles C4'-P-C4' energy: -35.127
flat angles P-C4'-P energy: -20.302
tors. eta vs tors. theta energy: -50.406
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: 133
Temperature: 1.100000
Total energy: -555.220422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.220422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.602676 (E_RNA)
where:
Base-Base interactions energy: -409.793
where: short stacking energy: -160.047
Base-Backbone interact. energy: -0.170
local terms energy: -145.639720
where:
bonds (distance) C4'-P energy: -20.754
bonds (distance) P-C4' energy: -30.763
flat angles C4'-P-C4' energy: -28.752
flat angles P-C4'-P energy: -20.601
tors. eta vs tors. theta energy: -44.771
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 133
Temperature: 1.150000
Total energy: -549.118901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.118901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.342083 (E_RNA)
where:
Base-Base interactions energy: -406.274
where: short stacking energy: -164.181
Base-Backbone interact. energy: -0.042
local terms energy: -143.026059
where:
bonds (distance) C4'-P energy: -17.281
bonds (distance) P-C4' energy: -28.354
flat angles C4'-P-C4' energy: -29.248
flat angles P-C4'-P energy: -19.530
tors. eta vs tors. theta energy: -48.612
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 133
Temperature: 1.200000
Total energy: -536.095635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.095635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.196447 (E_RNA)
where:
Base-Base interactions energy: -399.720
where: short stacking energy: -159.121
Base-Backbone interact. energy: -0.303
local terms energy: -136.173291
where:
bonds (distance) C4'-P energy: -22.899
bonds (distance) P-C4' energy: -27.067
flat angles C4'-P-C4' energy: -27.893
flat angles P-C4'-P energy: -15.555
tors. eta vs tors. theta energy: -42.759
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: 8, replica: 4
=====================================
Write number: 133
Temperature: 1.250000
Total energy: -517.854849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.854849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.240073 (E_RNA)
where:
Base-Base interactions energy: -385.186
where: short stacking energy: -147.791
Base-Backbone interact. energy: -0.294
local terms energy: -134.958810
where:
bonds (distance) C4'-P energy: -17.023
bonds (distance) P-C4' energy: -23.543
flat angles C4'-P-C4' energy: -28.286
flat angles P-C4'-P energy: -23.120
tors. eta vs tors. theta energy: -42.988
Dist. restrs. and SS energy: 0.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.199 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 133
Temperature: 1.300000
Total energy: -484.272885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.272885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.652189 (E_RNA)
where:
Base-Base interactions energy: -366.965
where: short stacking energy: -135.469
Base-Backbone interact. energy: 1.284
local terms energy: -122.227246
where:
bonds (distance) C4'-P energy: -25.885
bonds (distance) P-C4' energy: -23.538
flat angles C4'-P-C4' energy: -23.307
flat angles P-C4'-P energy: -18.012
tors. eta vs tors. theta energy: -31.484
Dist. restrs. and SS energy: 2.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.256 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 133
Temperature: 1.350000
Total energy: -458.994092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.994092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.888448 (E_RNA)
where:
Base-Base interactions energy: -330.577
where: short stacking energy: -124.550
Base-Backbone interact. energy: -0.852
local terms energy: -129.458781
where:
bonds (distance) C4'-P energy: -24.806
bonds (distance) P-C4' energy: -27.003
flat angles C4'-P-C4' energy: -26.641
flat angles P-C4'-P energy: -16.583
tors. eta vs tors. theta energy: -34.426
Dist. restrs. and SS energy: 1.894 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 134
Temperature: 0.900000
Total energy: -586.591222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.591222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.845943 (E_RNA)
where:
Base-Base interactions energy: -421.835
where: short stacking energy: -170.921
Base-Backbone interact. energy: -0.036
local terms energy: -164.975250
where:
bonds (distance) C4'-P energy: -31.107
bonds (distance) P-C4' energy: -29.744
flat angles C4'-P-C4' energy: -32.046
flat angles P-C4'-P energy: -22.594
tors. eta vs tors. theta energy: -49.484
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 134
Temperature: 0.950000
Total energy: -574.477831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.477831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.838275 (E_RNA)
where:
Base-Base interactions energy: -418.789
where: short stacking energy: -169.641
Base-Backbone interact. energy: -0.330
local terms energy: -159.387715
where:
bonds (distance) C4'-P energy: -24.870
bonds (distance) P-C4' energy: -27.667
flat angles C4'-P-C4' energy: -33.679
flat angles P-C4'-P energy: -24.420
tors. eta vs tors. theta energy: -48.751
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.668 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 134
Temperature: 1.000000
Total energy: -593.041546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.041546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.186829 (E_RNA)
where:
Base-Base interactions energy: -428.148
where: short stacking energy: -174.385
Base-Backbone interact. energy: -0.002
local terms energy: -165.037262
where:
bonds (distance) C4'-P energy: -28.656
bonds (distance) P-C4' energy: -31.079
flat angles C4'-P-C4' energy: -34.131
flat angles P-C4'-P energy: -22.415
tors. eta vs tors. theta energy: -48.757
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 134
Temperature: 1.050000
Total energy: -584.649122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.649122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.017400 (E_RNA)
where:
Base-Base interactions energy: -424.233
where: short stacking energy: -169.155
Base-Backbone interact. energy: -0.175
local terms energy: -161.100791
where:
bonds (distance) C4'-P energy: -25.394
bonds (distance) P-C4' energy: -29.063
flat angles C4'-P-C4' energy: -31.707
flat angles P-C4'-P energy: -24.786
tors. eta vs tors. theta energy: -50.151
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 134
Temperature: 1.100000
Total energy: -561.654462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.654462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.042806 (E_RNA)
where:
Base-Base interactions energy: -416.327
where: short stacking energy: -164.018
Base-Backbone interact. energy: -0.096
local terms energy: -145.620382
where:
bonds (distance) C4'-P energy: -26.346
bonds (distance) P-C4' energy: -23.714
flat angles C4'-P-C4' energy: -29.278
flat angles P-C4'-P energy: -18.861
tors. eta vs tors. theta energy: -47.423
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 134
Temperature: 1.150000
Total energy: -558.473702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.473702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.802179 (E_RNA)
where:
Base-Base interactions energy: -408.897
where: short stacking energy: -166.032
Base-Backbone interact. energy: -0.116
local terms energy: -149.788931
where:
bonds (distance) C4'-P energy: -20.184
bonds (distance) P-C4' energy: -28.680
flat angles C4'-P-C4' energy: -29.603
flat angles P-C4'-P energy: -22.705
tors. eta vs tors. theta energy: -48.617
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: 6
=====================================
Write number: 134
Temperature: 1.200000
Total energy: -534.124806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.124806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.447443 (E_RNA)
where:
Base-Base interactions energy: -388.394
where: short stacking energy: -151.943
Base-Backbone interact. energy: 0.164
local terms energy: -146.217498
where:
bonds (distance) C4'-P energy: -23.307
bonds (distance) P-C4' energy: -27.944
flat angles C4'-P-C4' energy: -28.514
flat angles P-C4'-P energy: -23.500
tors. eta vs tors. theta energy: -42.953
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 134
Temperature: 1.250000
Total energy: -529.451777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.451777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.865857 (E_RNA)
where:
Base-Base interactions energy: -395.676
where: short stacking energy: -154.311
Base-Backbone interact. energy: -0.365
local terms energy: -134.117177
where:
bonds (distance) C4'-P energy: -21.457
bonds (distance) P-C4' energy: -20.499
flat angles C4'-P-C4' energy: -28.343
flat angles P-C4'-P energy: -18.056
tors. eta vs tors. theta energy: -45.762
Dist. restrs. and SS energy: 0.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 134
Temperature: 1.300000
Total energy: -472.258407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.258407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.150465 (E_RNA)
where:
Base-Base interactions energy: -351.479
where: short stacking energy: -130.738
Base-Backbone interact. energy: 1.046
local terms energy: -122.717638
where:
bonds (distance) C4'-P energy: -27.481
bonds (distance) P-C4' energy: -18.431
flat angles C4'-P-C4' energy: -24.419
flat angles P-C4'-P energy: -17.523
tors. eta vs tors. theta energy: -34.863
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: 10, replica: 8
=====================================
Write number: 134
Temperature: 1.350000
Total energy: -462.419878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.419878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.822835 (E_RNA)
where:
Base-Base interactions energy: -344.870
where: short stacking energy: -127.468
Base-Backbone interact. energy: -0.464
local terms energy: -123.015592
where:
bonds (distance) C4'-P energy: -15.277
bonds (distance) P-C4' energy: -27.914
flat angles C4'-P-C4' energy: -29.044
flat angles P-C4'-P energy: -18.514
tors. eta vs tors. theta energy: -32.266
Dist. restrs. and SS energy: 5.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 135
Temperature: 0.900000
Total energy: -589.936071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.936071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.213323 (E_RNA)
where:
Base-Base interactions energy: -426.215
where: short stacking energy: -170.761
Base-Backbone interact. energy: -0.003
local terms energy: -163.995789
where:
bonds (distance) C4'-P energy: -25.899
bonds (distance) P-C4' energy: -31.988
flat angles C4'-P-C4' energy: -31.927
flat angles P-C4'-P energy: -25.179
tors. eta vs tors. theta energy: -49.004
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 135
Temperature: 0.950000
Total energy: -585.537233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.537233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.999687 (E_RNA)
where:
Base-Base interactions energy: -428.319
where: short stacking energy: -177.660
Base-Backbone interact. energy: -0.126
local terms energy: -157.554772
where:
bonds (distance) C4'-P energy: -21.367
bonds (distance) P-C4' energy: -30.267
flat angles C4'-P-C4' energy: -30.473
flat angles P-C4'-P energy: -26.160
tors. eta vs tors. theta energy: -49.288
Dist. restrs. and SS energy: 0.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 135
Temperature: 1.000000
Total energy: -585.144304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.144304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.316704 (E_RNA)
where:
Base-Base interactions energy: -419.244
where: short stacking energy: -169.066
Base-Backbone interact. energy: -0.002
local terms energy: -166.070631
where:
bonds (distance) C4'-P energy: -24.725
bonds (distance) P-C4' energy: -31.251
flat angles C4'-P-C4' energy: -34.079
flat angles P-C4'-P energy: -24.775
tors. eta vs tors. theta energy: -51.242
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 135
Temperature: 1.050000
Total energy: -572.044283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.044283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.328842 (E_RNA)
where:
Base-Base interactions energy: -423.461
where: short stacking energy: -170.309
Base-Backbone interact. energy: -0.111
local terms energy: -148.756463
where:
bonds (distance) C4'-P energy: -26.897
bonds (distance) P-C4' energy: -27.101
flat angles C4'-P-C4' energy: -28.283
flat angles P-C4'-P energy: -19.698
tors. eta vs tors. theta energy: -46.777
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: 135
Temperature: 1.100000
Total energy: -571.537895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.537895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.633578 (E_RNA)
where:
Base-Base interactions energy: -409.443
where: short stacking energy: -168.250
Base-Backbone interact. energy: -0.006
local terms energy: -162.592184
where:
bonds (distance) C4'-P energy: -25.977
bonds (distance) P-C4' energy: -24.785
flat angles C4'-P-C4' energy: -32.931
flat angles P-C4'-P energy: -26.525
tors. eta vs tors. theta energy: -52.374
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 135
Temperature: 1.150000
Total energy: -560.227878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.227878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.537062 (E_RNA)
where:
Base-Base interactions energy: -410.832
where: short stacking energy: -169.710
Base-Backbone interact. energy: -0.044
local terms energy: -149.660272
where:
bonds (distance) C4'-P energy: -20.667
bonds (distance) P-C4' energy: -23.812
flat angles C4'-P-C4' energy: -29.680
flat angles P-C4'-P energy: -25.528
tors. eta vs tors. theta energy: -49.973
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: 9
=====================================
Write number: 135
Temperature: 1.200000
Total energy: -540.298009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.298009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.685322 (E_RNA)
where:
Base-Base interactions energy: -395.543
where: short stacking energy: -152.156
Base-Backbone interact. energy: -0.008
local terms energy: -145.134422
where:
bonds (distance) C4'-P energy: -23.712
bonds (distance) P-C4' energy: -30.094
flat angles C4'-P-C4' energy: -29.111
flat angles P-C4'-P energy: -19.002
tors. eta vs tors. theta energy: -43.214
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: 8, replica: 4
=====================================
Write number: 135
Temperature: 1.250000
Total energy: -522.607912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.607912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.061845 (E_RNA)
where:
Base-Base interactions energy: -394.696
where: short stacking energy: -157.629
Base-Backbone interact. energy: -0.094
local terms energy: -129.080247
where:
bonds (distance) C4'-P energy: -22.238
bonds (distance) P-C4' energy: -17.642
flat angles C4'-P-C4' energy: -30.145
flat angles P-C4'-P energy: -13.536
tors. eta vs tors. theta energy: -45.519
Dist. restrs. and SS energy: 0.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.808 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 135
Temperature: 1.300000
Total energy: -462.518281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.518281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.429275 (E_RNA)
where:
Base-Base interactions energy: -329.157
where: short stacking energy: -134.637
Base-Backbone interact. energy: 1.118
local terms energy: -139.390543
where:
bonds (distance) C4'-P energy: -25.167
bonds (distance) P-C4' energy: -26.901
flat angles C4'-P-C4' energy: -31.933
flat angles P-C4'-P energy: -22.875
tors. eta vs tors. theta energy: -32.514
Dist. restrs. and SS energy: 4.911 (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: 8
=====================================
Write number: 135
Temperature: 1.350000
Total energy: -467.596151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.596151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.150448 (E_RNA)
where:
Base-Base interactions energy: -344.438
where: short stacking energy: -132.397
Base-Backbone interact. energy: -0.583
local terms energy: -124.129927
where:
bonds (distance) C4'-P energy: -26.466
bonds (distance) P-C4' energy: -19.902
flat angles C4'-P-C4' energy: -26.431
flat angles P-C4'-P energy: -17.782
tors. eta vs tors. theta energy: -33.550
Dist. restrs. and SS energy: 1.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 136
Temperature: 0.900000
Total energy: -598.245532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.245532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.523287 (E_RNA)
where:
Base-Base interactions energy: -429.926
where: short stacking energy: -171.794
Base-Backbone interact. energy: -0.041
local terms energy: -168.555812
where:
bonds (distance) C4'-P energy: -27.130
bonds (distance) P-C4' energy: -28.138
flat angles C4'-P-C4' energy: -35.934
flat angles P-C4'-P energy: -25.133
tors. eta vs tors. theta energy: -52.221
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: 2, replica: 2
=====================================
Write number: 136
Temperature: 0.950000
Total energy: -577.684837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.684837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.851340 (E_RNA)
where:
Base-Base interactions energy: -419.670
where: short stacking energy: -163.953
Base-Backbone interact. energy: -0.002
local terms energy: -159.709235
where:
bonds (distance) C4'-P energy: -27.137
bonds (distance) P-C4' energy: -32.633
flat angles C4'-P-C4' energy: -31.907
flat angles P-C4'-P energy: -22.624
tors. eta vs tors. theta energy: -45.408
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.530 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 136
Temperature: 1.000000
Total energy: -585.059565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.059565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.064910 (E_RNA)
where:
Base-Base interactions energy: -431.472
where: short stacking energy: -177.320
Base-Backbone interact. energy: -0.734
local terms energy: -152.858733
where:
bonds (distance) C4'-P energy: -31.670
bonds (distance) P-C4' energy: -16.874
flat angles C4'-P-C4' energy: -36.220
flat angles P-C4'-P energy: -16.481
tors. eta vs tors. theta energy: -51.614
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: 4, replica: 5
=====================================
Write number: 136
Temperature: 1.050000
Total energy: -574.151263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.151263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.326666 (E_RNA)
where:
Base-Base interactions energy: -410.969
where: short stacking energy: -162.187
Base-Backbone interact. energy: -0.638
local terms energy: -162.719518
where:
bonds (distance) C4'-P energy: -28.537
bonds (distance) P-C4' energy: -26.753
flat angles C4'-P-C4' energy: -33.063
flat angles P-C4'-P energy: -24.449
tors. eta vs tors. theta energy: -49.916
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 136
Temperature: 1.100000
Total energy: -563.325948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.325948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.657259 (E_RNA)
where:
Base-Base interactions energy: -412.950
where: short stacking energy: -158.599
Base-Backbone interact. energy: -0.004
local terms energy: -152.128463
where:
bonds (distance) C4'-P energy: -20.653
bonds (distance) P-C4' energy: -29.778
flat angles C4'-P-C4' energy: -33.336
flat angles P-C4'-P energy: -23.365
tors. eta vs tors. theta energy: -44.997
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.425 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 136
Temperature: 1.150000
Total energy: -556.660472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.660472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.761362 (E_RNA)
where:
Base-Base interactions energy: -408.823
where: short stacking energy: -166.756
Base-Backbone interact. energy: -0.122
local terms energy: -149.236200
where:
bonds (distance) C4'-P energy: -23.176
bonds (distance) P-C4' energy: -25.041
flat angles C4'-P-C4' energy: -26.949
flat angles P-C4'-P energy: -26.007
tors. eta vs tors. theta energy: -48.064
Dist. restrs. and SS energy: 1.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 136
Temperature: 1.200000
Total energy: -544.344311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.344311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.563550 (E_RNA)
where:
Base-Base interactions energy: -402.659
where: short stacking energy: -158.030
Base-Backbone interact. energy: -0.337
local terms energy: -141.567034
where:
bonds (distance) C4'-P energy: -22.725
bonds (distance) P-C4' energy: -28.169
flat angles C4'-P-C4' energy: -22.004
flat angles P-C4'-P energy: -23.342
tors. eta vs tors. theta energy: -45.327
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: 9
=====================================
Write number: 136
Temperature: 1.250000
Total energy: -523.285500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.285500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.831395 (E_RNA)
where:
Base-Base interactions energy: -385.190
where: short stacking energy: -154.535
Base-Backbone interact. energy: -0.052
local terms energy: -138.589040
where:
bonds (distance) C4'-P energy: -18.449
bonds (distance) P-C4' energy: -25.059
flat angles C4'-P-C4' energy: -28.327
flat angles P-C4'-P energy: -20.914
tors. eta vs tors. theta energy: -45.840
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: 8
=====================================
Write number: 136
Temperature: 1.300000
Total energy: -482.646375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.646375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.145126 (E_RNA)
where:
Base-Base interactions energy: -359.582
where: short stacking energy: -129.730
Base-Backbone interact. energy: 6.019
local terms energy: -129.582343
where:
bonds (distance) C4'-P energy: -26.779
bonds (distance) P-C4' energy: -21.182
flat angles C4'-P-C4' energy: -29.648
flat angles P-C4'-P energy: -16.422
tors. eta vs tors. theta energy: -35.551
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: 10
=====================================
Write number: 136
Temperature: 1.350000
Total energy: -451.034068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.034068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.146976 (E_RNA)
where:
Base-Base interactions energy: -334.926
where: short stacking energy: -119.996
Base-Backbone interact. energy: -0.350
local terms energy: -118.870330
where:
bonds (distance) C4'-P energy: -15.259
bonds (distance) P-C4' energy: -28.525
flat angles C4'-P-C4' energy: -26.512
flat angles P-C4'-P energy: -14.998
tors. eta vs tors. theta energy: -33.577
Dist. restrs. and SS energy: 3.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 137
Temperature: 0.900000
Total energy: -590.313142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.313142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.547904 (E_RNA)
where:
Base-Base interactions energy: -428.753
where: short stacking energy: -176.479
Base-Backbone interact. energy: -0.043
local terms energy: -161.751998
where:
bonds (distance) C4'-P energy: -24.823
bonds (distance) P-C4' energy: -30.575
flat angles C4'-P-C4' energy: -30.286
flat angles P-C4'-P energy: -24.593
tors. eta vs tors. theta energy: -51.475
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: 3
=====================================
Write number: 137
Temperature: 0.950000
Total energy: -586.411400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.411400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.614372 (E_RNA)
where:
Base-Base interactions energy: -422.842
where: short stacking energy: -171.026
Base-Backbone interact. energy: -0.231
local terms energy: -163.541353
where:
bonds (distance) C4'-P energy: -25.408
bonds (distance) P-C4' energy: -31.794
flat angles C4'-P-C4' energy: -34.202
flat angles P-C4'-P energy: -23.345
tors. eta vs tors. theta energy: -48.792
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 137
Temperature: 1.000000
Total energy: -579.313350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.313350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.731900 (E_RNA)
where:
Base-Base interactions energy: -416.850
where: short stacking energy: -167.139
Base-Backbone interact. energy: -0.241
local terms energy: -162.641380
where:
bonds (distance) C4'-P energy: -32.545
bonds (distance) P-C4' energy: -28.136
flat angles C4'-P-C4' energy: -31.274
flat angles P-C4'-P energy: -21.231
tors. eta vs tors. theta energy: -49.455
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 137
Temperature: 1.050000
Total energy: -565.480929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.480929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.653680 (E_RNA)
where:
Base-Base interactions energy: -408.581
where: short stacking energy: -159.750
Base-Backbone interact. energy: 1.688
local terms energy: -158.760835
where:
bonds (distance) C4'-P energy: -24.044
bonds (distance) P-C4' energy: -31.938
flat angles C4'-P-C4' energy: -30.676
flat angles P-C4'-P energy: -25.144
tors. eta vs tors. theta energy: -46.959
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: 5
=====================================
Write number: 137
Temperature: 1.100000
Total energy: -558.339474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.339474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.552500 (E_RNA)
where:
Base-Base interactions energy: -412.869
where: short stacking energy: -159.808
Base-Backbone interact. energy: -0.124
local terms energy: -145.559494
where:
bonds (distance) C4'-P energy: -22.154
bonds (distance) P-C4' energy: -26.312
flat angles C4'-P-C4' energy: -30.952
flat angles P-C4'-P energy: -20.375
tors. eta vs tors. theta energy: -45.767
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: 6, replica: 6
=====================================
Write number: 137
Temperature: 1.150000
Total energy: -540.473157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.473157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.779681 (E_RNA)
where:
Base-Base interactions energy: -390.513
where: short stacking energy: -155.598
Base-Backbone interact. energy: -0.170
local terms energy: -150.164188
where:
bonds (distance) C4'-P energy: -29.071
bonds (distance) P-C4' energy: -24.551
flat angles C4'-P-C4' energy: -32.072
flat angles P-C4'-P energy: -18.060
tors. eta vs tors. theta energy: -46.409
Dist. restrs. and SS energy: 0.307 (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: 4
=====================================
Write number: 137
Temperature: 1.200000
Total energy: -521.999107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.999107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.224510 (E_RNA)
where:
Base-Base interactions energy: -378.410
where: short stacking energy: -144.506
Base-Backbone interact. energy: -0.098
local terms energy: -145.466059
where:
bonds (distance) C4'-P energy: -27.320
bonds (distance) P-C4' energy: -30.501
flat angles C4'-P-C4' energy: -28.626
flat angles P-C4'-P energy: -17.426
tors. eta vs tors. theta energy: -41.593
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.749 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 137
Temperature: 1.250000
Total energy: -534.702564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.702564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.818646 (E_RNA)
where:
Base-Base interactions energy: -396.014
where: short stacking energy: -155.404
Base-Backbone interact. energy: -0.013
local terms energy: -138.791069
where:
bonds (distance) C4'-P energy: -20.434
bonds (distance) P-C4' energy: -31.109
flat angles C4'-P-C4' energy: -25.114
flat angles P-C4'-P energy: -15.507
tors. eta vs tors. theta energy: -46.627
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 137
Temperature: 1.300000
Total energy: -467.508345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.508345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.157835 (E_RNA)
where:
Base-Base interactions energy: -341.631
where: short stacking energy: -128.886
Base-Backbone interact. energy: 2.824
local terms energy: -133.351456
where:
bonds (distance) C4'-P energy: -22.874
bonds (distance) P-C4' energy: -21.856
flat angles C4'-P-C4' energy: -30.795
flat angles P-C4'-P energy: -20.158
tors. eta vs tors. theta energy: -37.669
Dist. restrs. and SS energy: 4.649 (S_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: 137
Temperature: 1.350000
Total energy: -465.120992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.120992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.396089 (E_RNA)
where:
Base-Base interactions energy: -341.557
where: short stacking energy: -123.668
Base-Backbone interact. energy: -0.825
local terms energy: -124.013936
where:
bonds (distance) C4'-P energy: -16.154
bonds (distance) P-C4' energy: -22.177
flat angles C4'-P-C4' energy: -30.079
flat angles P-C4'-P energy: -21.874
tors. eta vs tors. theta energy: -33.730
Dist. restrs. and SS energy: 1.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 138
Temperature: 0.900000
Total energy: -590.378804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.378804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.771490 (E_RNA)
where:
Base-Base interactions energy: -426.991
where: short stacking energy: -174.447
Base-Backbone interact. energy: -0.001
local terms energy: -163.779083
where:
bonds (distance) C4'-P energy: -23.750
bonds (distance) P-C4' energy: -31.040
flat angles C4'-P-C4' energy: -32.603
flat angles P-C4'-P energy: -26.460
tors. eta vs tors. theta energy: -49.926
Dist. restrs. and SS energy: 0.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 138
Temperature: 0.950000
Total energy: -588.326997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.326997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.485163 (E_RNA)
where:
Base-Base interactions energy: -426.921
where: short stacking energy: -168.027
Base-Backbone interact. energy: -0.002
local terms energy: -161.561687
where:
bonds (distance) C4'-P energy: -23.145
bonds (distance) P-C4' energy: -32.268
flat angles C4'-P-C4' energy: -33.490
flat angles P-C4'-P energy: -24.049
tors. eta vs tors. theta energy: -48.609
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: 138
Temperature: 1.000000
Total energy: -575.209361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.209361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.741365 (E_RNA)
where:
Base-Base interactions energy: -419.802
where: short stacking energy: -171.286
Base-Backbone interact. energy: -0.246
local terms energy: -155.846367
where:
bonds (distance) C4'-P energy: -25.556
bonds (distance) P-C4' energy: -23.981
flat angles C4'-P-C4' energy: -33.375
flat angles P-C4'-P energy: -23.941
tors. eta vs tors. theta energy: -48.993
Dist. restrs. and SS energy: 0.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 138
Temperature: 1.050000
Total energy: -578.652348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.652348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.841119 (E_RNA)
where:
Base-Base interactions energy: -417.319
where: short stacking energy: -164.124
Base-Backbone interact. energy: -0.001
local terms energy: -161.773927
where:
bonds (distance) C4'-P energy: -27.017
bonds (distance) P-C4' energy: -30.344
flat angles C4'-P-C4' energy: -31.569
flat angles P-C4'-P energy: -23.868
tors. eta vs tors. theta energy: -48.976
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 138
Temperature: 1.100000
Total energy: -566.626688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.626688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.841177 (E_RNA)
where:
Base-Base interactions energy: -415.640
where: short stacking energy: -166.914
Base-Backbone interact. energy: -0.614
local terms energy: -150.586802
where:
bonds (distance) C4'-P energy: -19.416
bonds (distance) P-C4' energy: -23.912
flat angles C4'-P-C4' energy: -29.481
flat angles P-C4'-P energy: -26.479
tors. eta vs tors. theta energy: -51.298
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 138
Temperature: 1.150000
Total energy: -528.458638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.458638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.937054 (E_RNA)
where:
Base-Base interactions energy: -391.400
where: short stacking energy: -157.082
Base-Backbone interact. energy: -0.179
local terms energy: -137.358497
where:
bonds (distance) C4'-P energy: -21.502
bonds (distance) P-C4' energy: -21.081
flat angles C4'-P-C4' energy: -33.536
flat angles P-C4'-P energy: -21.054
tors. eta vs tors. theta energy: -40.185
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: 4
=====================================
Write number: 138
Temperature: 1.200000
Total energy: -533.116858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.116858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.420561 (E_RNA)
where:
Base-Base interactions energy: -398.045
where: short stacking energy: -158.175
Base-Backbone interact. energy: -0.053
local terms energy: -135.322450
where:
bonds (distance) C4'-P energy: -14.192
bonds (distance) P-C4' energy: -28.668
flat angles C4'-P-C4' energy: -27.882
flat angles P-C4'-P energy: -16.881
tors. eta vs tors. theta energy: -47.699
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: 9
=====================================
Write number: 138
Temperature: 1.250000
Total energy: -540.753827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.753827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.137885 (E_RNA)
where:
Base-Base interactions energy: -397.503
where: short stacking energy: -156.772
Base-Backbone interact. energy: -0.162
local terms energy: -143.472706
where:
bonds (distance) C4'-P energy: -23.294
bonds (distance) P-C4' energy: -27.841
flat angles C4'-P-C4' energy: -29.227
flat angles P-C4'-P energy: -17.066
tors. eta vs tors. theta energy: -46.045
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: 8
=====================================
Write number: 138
Temperature: 1.300000
Total energy: -475.582674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.582674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.332204 (E_RNA)
where:
Base-Base interactions energy: -362.421
where: short stacking energy: -131.803
Base-Backbone interact. energy: -0.865
local terms energy: -114.691267
where:
bonds (distance) C4'-P energy: -15.103
bonds (distance) P-C4' energy: -17.794
flat angles C4'-P-C4' energy: -31.708
flat angles P-C4'-P energy: -15.894
tors. eta vs tors. theta energy: -34.192
Dist. restrs. and SS energy: 1.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.646 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 138
Temperature: 1.350000
Total energy: -470.803427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.803427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.435718 (E_RNA)
where:
Base-Base interactions energy: -352.493
where: short stacking energy: -135.286
Base-Backbone interact. energy: -0.260
local terms energy: -120.682421
where:
bonds (distance) C4'-P energy: -18.474
bonds (distance) P-C4' energy: -24.979
flat angles C4'-P-C4' energy: -26.822
flat angles P-C4'-P energy: -15.251
tors. eta vs tors. theta energy: -35.157
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: 7
=====================================
Write number: 139
Temperature: 0.900000
Total energy: -584.594026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.594026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.271954 (E_RNA)
where:
Base-Base interactions energy: -424.332
where: short stacking energy: -168.694
Base-Backbone interact. energy: -0.001
local terms energy: -160.939061
where:
bonds (distance) C4'-P energy: -26.655
bonds (distance) P-C4' energy: -29.778
flat angles C4'-P-C4' energy: -28.708
flat angles P-C4'-P energy: -26.556
tors. eta vs tors. theta energy: -49.243
Dist. restrs. and SS energy: 0.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 139
Temperature: 0.950000
Total energy: -587.105202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.105202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.253333 (E_RNA)
where:
Base-Base interactions energy: -423.177
where: short stacking energy: -168.575
Base-Backbone interact. energy: -0.293
local terms energy: -163.783373
where:
bonds (distance) C4'-P energy: -27.775
bonds (distance) P-C4' energy: -26.549
flat angles C4'-P-C4' energy: -34.596
flat angles P-C4'-P energy: -26.374
tors. eta vs tors. theta energy: -48.490
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: 3
=====================================
Write number: 139
Temperature: 1.000000
Total energy: -585.468116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.468116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.661787 (E_RNA)
where:
Base-Base interactions energy: -421.293
where: short stacking energy: -167.919
Base-Backbone interact. energy: -0.280
local terms energy: -164.088767
where:
bonds (distance) C4'-P energy: -29.654
bonds (distance) P-C4' energy: -27.596
flat angles C4'-P-C4' energy: -32.332
flat angles P-C4'-P energy: -24.575
tors. eta vs tors. theta energy: -49.931
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: 5
=====================================
Write number: 139
Temperature: 1.050000
Total energy: -570.190362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.190362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.357743 (E_RNA)
where:
Base-Base interactions energy: -419.991
where: short stacking energy: -162.207
Base-Backbone interact. energy: -0.001
local terms energy: -150.366268
where:
bonds (distance) C4'-P energy: -21.366
bonds (distance) P-C4' energy: -24.874
flat angles C4'-P-C4' energy: -33.741
flat angles P-C4'-P energy: -23.829
tors. eta vs tors. theta energy: -46.557
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 139
Temperature: 1.100000
Total energy: -554.187534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.187534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.474133 (E_RNA)
where:
Base-Base interactions energy: -402.455
where: short stacking energy: -156.381
Base-Backbone interact. energy: -0.001
local terms energy: -152.480708
where:
bonds (distance) C4'-P energy: -27.784
bonds (distance) P-C4' energy: -22.939
flat angles C4'-P-C4' energy: -32.437
flat angles P-C4'-P energy: -22.113
tors. eta vs tors. theta energy: -47.209
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 139
Temperature: 1.150000
Total energy: -555.119124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.119124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.259753 (E_RNA)
where:
Base-Base interactions energy: -406.209
where: short stacking energy: -160.604
Base-Backbone interact. energy: -0.003
local terms energy: -149.048060
where:
bonds (distance) C4'-P energy: -26.853
bonds (distance) P-C4' energy: -27.913
flat angles C4'-P-C4' energy: -28.664
flat angles P-C4'-P energy: -22.586
tors. eta vs tors. theta energy: -43.032
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 139
Temperature: 1.200000
Total energy: -539.674016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.674016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.852372 (E_RNA)
where:
Base-Base interactions energy: -398.785
where: short stacking energy: -157.285
Base-Backbone interact. energy: 0.157
local terms energy: -141.224383
where:
bonds (distance) C4'-P energy: -27.320
bonds (distance) P-C4' energy: -20.753
flat angles C4'-P-C4' energy: -29.376
flat angles P-C4'-P energy: -19.681
tors. eta vs tors. theta energy: -44.093
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 139
Temperature: 1.250000
Total energy: -529.952979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.952979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.636960 (E_RNA)
where:
Base-Base interactions energy: -387.038
where: short stacking energy: -150.571
Base-Backbone interact. energy: -0.575
local terms energy: -143.024271
where:
bonds (distance) C4'-P energy: -20.874
bonds (distance) P-C4' energy: -24.471
flat angles C4'-P-C4' energy: -32.682
flat angles P-C4'-P energy: -19.344
tors. eta vs tors. theta energy: -45.654
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: 9, replica: 8
=====================================
Write number: 139
Temperature: 1.300000
Total energy: -498.484426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.484426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.863935 (E_RNA)
where:
Base-Base interactions energy: -371.879
where: short stacking energy: -146.180
Base-Backbone interact. energy: 0.263
local terms energy: -127.247521
where:
bonds (distance) C4'-P energy: -19.183
bonds (distance) P-C4' energy: -23.079
flat angles C4'-P-C4' energy: -26.769
flat angles P-C4'-P energy: -21.520
tors. eta vs tors. theta energy: -36.696
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: 10, replica: 10
=====================================
Write number: 139
Temperature: 1.350000
Total energy: -468.496914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.496914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.204581 (E_RNA)
where:
Base-Base interactions energy: -341.574
where: short stacking energy: -130.872
Base-Backbone interact. energy: 0.611
local terms energy: -130.241537
where:
bonds (distance) C4'-P energy: -21.408
bonds (distance) P-C4' energy: -30.041
flat angles C4'-P-C4' energy: -24.155
flat angles P-C4'-P energy: -20.257
tors. eta vs tors. theta energy: -34.380
Dist. restrs. and SS energy: 2.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 140
Temperature: 0.900000
Total energy: -583.735643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.735643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.844155 (E_RNA)
where:
Base-Base interactions energy: -421.303
where: short stacking energy: -164.414
Base-Backbone interact. energy: -0.003
local terms energy: -162.538015
where:
bonds (distance) C4'-P energy: -27.494
bonds (distance) P-C4' energy: -27.380
flat angles C4'-P-C4' energy: -34.195
flat angles P-C4'-P energy: -24.456
tors. eta vs tors. theta energy: -49.014
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: 7
=====================================
Write number: 140
Temperature: 0.950000
Total energy: -584.836112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.836112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.912804 (E_RNA)
where:
Base-Base interactions energy: -419.592
where: short stacking energy: -165.951
Base-Backbone interact. energy: -0.073
local terms energy: -165.247989
where:
bonds (distance) C4'-P energy: -32.366
bonds (distance) P-C4' energy: -32.207
flat angles C4'-P-C4' energy: -29.070
flat angles P-C4'-P energy: -24.063
tors. eta vs tors. theta energy: -47.542
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 140
Temperature: 1.000000
Total energy: -571.146597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.146597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.562776 (E_RNA)
where:
Base-Base interactions energy: -417.745
where: short stacking energy: -163.359
Base-Backbone interact. energy: -0.575
local terms energy: -153.242667
where:
bonds (distance) C4'-P energy: -25.115
bonds (distance) P-C4' energy: -23.796
flat angles C4'-P-C4' energy: -30.856
flat angles P-C4'-P energy: -25.979
tors. eta vs tors. theta energy: -47.496
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 140
Temperature: 1.050000
Total energy: -564.724622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.724622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.018176 (E_RNA)
where:
Base-Base interactions energy: -415.286
where: short stacking energy: -163.496
Base-Backbone interact. energy: -0.042
local terms energy: -149.690192
where:
bonds (distance) C4'-P energy: -21.867
bonds (distance) P-C4' energy: -28.854
flat angles C4'-P-C4' energy: -27.326
flat angles P-C4'-P energy: -24.895
tors. eta vs tors. theta energy: -46.748
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: 2
=====================================
Write number: 140
Temperature: 1.100000
Total energy: -559.867061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.867061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.947078 (E_RNA)
where:
Base-Base interactions energy: -404.839
where: short stacking energy: -159.029
Base-Backbone interact. energy: -0.002
local terms energy: -155.106406
where:
bonds (distance) C4'-P energy: -26.747
bonds (distance) P-C4' energy: -27.804
flat angles C4'-P-C4' energy: -29.652
flat angles P-C4'-P energy: -22.076
tors. eta vs tors. theta energy: -48.827
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 140
Temperature: 1.150000
Total energy: -552.624980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.624980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.119986 (E_RNA)
where:
Base-Base interactions energy: -404.739
where: short stacking energy: -159.466
Base-Backbone interact. energy: -0.042
local terms energy: -148.339581
where:
bonds (distance) C4'-P energy: -25.482
bonds (distance) P-C4' energy: -20.227
flat angles C4'-P-C4' energy: -32.741
flat angles P-C4'-P energy: -24.572
tors. eta vs tors. theta energy: -45.318
Dist. restrs. and SS energy: 0.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 140
Temperature: 1.200000
Total energy: -526.412733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.412733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.877800 (E_RNA)
where:
Base-Base interactions energy: -385.748
where: short stacking energy: -151.060
Base-Backbone interact. energy: -0.039
local terms energy: -141.091262
where:
bonds (distance) C4'-P energy: -22.262
bonds (distance) P-C4' energy: -29.838
flat angles C4'-P-C4' energy: -23.430
flat angles P-C4'-P energy: -23.055
tors. eta vs tors. theta energy: -42.507
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: 6
=====================================
Write number: 140
Temperature: 1.250000
Total energy: -534.436827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.436827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.531796 (E_RNA)
where:
Base-Base interactions energy: -398.327
where: short stacking energy: -159.630
Base-Backbone interact. energy: -0.001
local terms energy: -136.203809
where:
bonds (distance) C4'-P energy: -21.416
bonds (distance) P-C4' energy: -24.267
flat angles C4'-P-C4' energy: -28.763
flat angles P-C4'-P energy: -16.764
tors. eta vs tors. theta energy: -44.994
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: 9, replica: 10
=====================================
Write number: 140
Temperature: 1.300000
Total energy: -465.223114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.223114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.087356 (E_RNA)
where:
Base-Base interactions energy: -340.047
where: short stacking energy: -126.266
Base-Backbone interact. energy: 1.093
local terms energy: -128.133020
where:
bonds (distance) C4'-P energy: -28.509
bonds (distance) P-C4' energy: -30.119
flat angles C4'-P-C4' energy: -25.726
flat angles P-C4'-P energy: -12.200
tors. eta vs tors. theta energy: -31.579
Dist. restrs. and SS energy: 1.864 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 140
Temperature: 1.350000
Total energy: -496.489700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.489700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.611159 (E_RNA)
where:
Base-Base interactions energy: -361.763
where: short stacking energy: -132.420
Base-Backbone interact. energy: 1.198
local terms energy: -136.046064
where:
bonds (distance) C4'-P energy: -21.436
bonds (distance) P-C4' energy: -29.519
flat angles C4'-P-C4' energy: -27.204
flat angles P-C4'-P energy: -22.848
tors. eta vs tors. theta energy: -35.039
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: 1, replica: 1
=====================================
Write number: 141
Temperature: 0.900000
Total energy: -589.263080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.263080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.458223 (E_RNA)
where:
Base-Base interactions energy: -425.857
where: short stacking energy: -166.646
Base-Backbone interact. energy: 0.419
local terms energy: -164.020323
where:
bonds (distance) C4'-P energy: -28.064
bonds (distance) P-C4' energy: -30.128
flat angles C4'-P-C4' energy: -32.880
flat angles P-C4'-P energy: -22.273
tors. eta vs tors. theta energy: -50.675
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: 2, replica: 3
=====================================
Write number: 141
Temperature: 0.950000
Total energy: -591.267891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.267891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.627849 (E_RNA)
where:
Base-Base interactions energy: -429.024
where: short stacking energy: -178.422
Base-Backbone interact. energy: -0.000
local terms energy: -162.603619
where:
bonds (distance) C4'-P energy: -24.466
bonds (distance) P-C4' energy: -30.258
flat angles C4'-P-C4' energy: -34.843
flat angles P-C4'-P energy: -22.218
tors. eta vs tors. theta energy: -50.819
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: 3, replica: 7
=====================================
Write number: 141
Temperature: 1.000000
Total energy: -593.790048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.790048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.297058 (E_RNA)
where:
Base-Base interactions energy: -430.812
where: short stacking energy: -172.517
Base-Backbone interact. energy: -0.001
local terms energy: -163.484066
where:
bonds (distance) C4'-P energy: -29.366
bonds (distance) P-C4' energy: -28.001
flat angles C4'-P-C4' energy: -31.006
flat angles P-C4'-P energy: -23.667
tors. eta vs tors. theta energy: -51.444
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: 2
=====================================
Write number: 141
Temperature: 1.050000
Total energy: -561.008112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.008112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.215099 (E_RNA)
where:
Base-Base interactions energy: -403.504
where: short stacking energy: -162.562
Base-Backbone interact. energy: -0.294
local terms energy: -158.794900
where:
bonds (distance) C4'-P energy: -23.002
bonds (distance) P-C4' energy: -32.607
flat angles C4'-P-C4' energy: -32.241
flat angles P-C4'-P energy: -21.707
tors. eta vs tors. theta energy: -49.238
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.378 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 141
Temperature: 1.100000
Total energy: -553.708089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.708089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.306667 (E_RNA)
where:
Base-Base interactions energy: -403.902
where: short stacking energy: -162.076
Base-Backbone interact. energy: -1.306
local terms energy: -149.098018
where:
bonds (distance) C4'-P energy: -20.154
bonds (distance) P-C4' energy: -25.220
flat angles C4'-P-C4' energy: -33.775
flat angles P-C4'-P energy: -22.079
tors. eta vs tors. theta energy: -47.869
Dist. restrs. and SS energy: 0.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 141
Temperature: 1.150000
Total energy: -541.675911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.675911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.903521 (E_RNA)
where:
Base-Base interactions energy: -397.474
where: short stacking energy: -157.423
Base-Backbone interact. energy: 0.140
local terms energy: -144.570022
where:
bonds (distance) C4'-P energy: -22.405
bonds (distance) P-C4' energy: -23.523
flat angles C4'-P-C4' energy: -31.701
flat angles P-C4'-P energy: -23.742
tors. eta vs tors. theta energy: -43.200
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: 4
=====================================
Write number: 141
Temperature: 1.200000
Total energy: -545.517666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.517666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.779858 (E_RNA)
where:
Base-Base interactions energy: -398.575
where: short stacking energy: -157.068
Base-Backbone interact. energy: -0.002
local terms energy: -147.202240
where:
bonds (distance) C4'-P energy: -28.177
bonds (distance) P-C4' energy: -23.093
flat angles C4'-P-C4' energy: -29.293
flat angles P-C4'-P energy: -20.584
tors. eta vs tors. theta energy: -46.055
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: 6
=====================================
Write number: 141
Temperature: 1.250000
Total energy: -527.642025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.642025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.789841 (E_RNA)
where:
Base-Base interactions energy: -397.887
where: short stacking energy: -157.902
Base-Backbone interact. energy: -0.319
local terms energy: -131.905120
where:
bonds (distance) C4'-P energy: -18.525
bonds (distance) P-C4' energy: -21.208
flat angles C4'-P-C4' energy: -29.867
flat angles P-C4'-P energy: -19.052
tors. eta vs tors. theta energy: -43.253
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.322 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 141
Temperature: 1.300000
Total energy: -450.668476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.668476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.413192 (E_RNA)
where:
Base-Base interactions energy: -332.900
where: short stacking energy: -129.262
Base-Backbone interact. energy: 0.414
local terms energy: -124.927214
where:
bonds (distance) C4'-P energy: -25.869
bonds (distance) P-C4' energy: -20.469
flat angles C4'-P-C4' energy: -29.281
flat angles P-C4'-P energy: -20.198
tors. eta vs tors. theta energy: -29.110
Dist. restrs. and SS energy: 6.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 141
Temperature: 1.350000
Total energy: -468.516476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.516476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.553022 (E_RNA)
where:
Base-Base interactions energy: -349.604
where: short stacking energy: -134.127
Base-Backbone interact. energy: 4.503
local terms energy: -125.452129
where:
bonds (distance) C4'-P energy: -18.746
bonds (distance) P-C4' energy: -28.466
flat angles C4'-P-C4' energy: -26.416
flat angles P-C4'-P energy: -19.500
tors. eta vs tors. theta energy: -32.325
Dist. restrs. and SS energy: 2.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 142
Temperature: 0.900000
Total energy: -584.331246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.331246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.356420 (E_RNA)
where:
Base-Base interactions energy: -422.048
where: short stacking energy: -169.794
Base-Backbone interact. energy: -0.011
local terms energy: -162.297595
where:
bonds (distance) C4'-P energy: -27.061
bonds (distance) P-C4' energy: -30.140
flat angles C4'-P-C4' energy: -34.905
flat angles P-C4'-P energy: -22.870
tors. eta vs tors. theta energy: -47.321
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: 2, replica: 1
=====================================
Write number: 142
Temperature: 0.950000
Total energy: -581.993797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.993797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.169029 (E_RNA)
where:
Base-Base interactions energy: -419.166
where: short stacking energy: -164.623
Base-Backbone interact. energy: -0.001
local terms energy: -163.001819
where:
bonds (distance) C4'-P energy: -27.731
bonds (distance) P-C4' energy: -29.951
flat angles C4'-P-C4' energy: -33.799
flat angles P-C4'-P energy: -24.280
tors. eta vs tors. theta energy: -47.241
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: 3, replica: 2
=====================================
Write number: 142
Temperature: 1.000000
Total energy: -576.064910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.064910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.465838 (E_RNA)
where:
Base-Base interactions energy: -425.017
where: short stacking energy: -172.927
Base-Backbone interact. energy: -0.043
local terms energy: -151.405813
where:
bonds (distance) C4'-P energy: -17.645
bonds (distance) P-C4' energy: -27.171
flat angles C4'-P-C4' energy: -33.202
flat angles P-C4'-P energy: -23.075
tors. eta vs tors. theta energy: -50.313
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: 7
=====================================
Write number: 142
Temperature: 1.050000
Total energy: -573.442485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.442485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.614053 (E_RNA)
where:
Base-Base interactions energy: -416.269
where: short stacking energy: -161.563
Base-Backbone interact. energy: -0.082
local terms energy: -157.263039
where:
bonds (distance) C4'-P energy: -25.768
bonds (distance) P-C4' energy: -29.990
flat angles C4'-P-C4' energy: -30.184
flat angles P-C4'-P energy: -24.730
tors. eta vs tors. theta energy: -46.590
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: 5, replica: 9
=====================================
Write number: 142
Temperature: 1.100000
Total energy: -557.201541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.201541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.966561 (E_RNA)
where:
Base-Base interactions energy: -411.764
where: short stacking energy: -163.914
Base-Backbone interact. energy: -0.134
local terms energy: -146.069170
where:
bonds (distance) C4'-P energy: -25.274
bonds (distance) P-C4' energy: -23.051
flat angles C4'-P-C4' energy: -28.051
flat angles P-C4'-P energy: -24.020
tors. eta vs tors. theta energy: -45.673
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: 5
=====================================
Write number: 142
Temperature: 1.150000
Total energy: -554.285157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.285157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.637002 (E_RNA)
where:
Base-Base interactions energy: -410.781
where: short stacking energy: -163.424
Base-Backbone interact. energy: -0.050
local terms energy: -143.806320
where:
bonds (distance) C4'-P energy: -23.905
bonds (distance) P-C4' energy: -25.489
flat angles C4'-P-C4' energy: -27.797
flat angles P-C4'-P energy: -20.981
tors. eta vs tors. theta energy: -45.635
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: 7, replica: 6
=====================================
Write number: 142
Temperature: 1.200000
Total energy: -536.582409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.582409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.839803 (E_RNA)
where:
Base-Base interactions energy: -401.983
where: short stacking energy: -156.221
Base-Backbone interact. energy: -0.003
local terms energy: -134.854084
where:
bonds (distance) C4'-P energy: -29.389
bonds (distance) P-C4' energy: -18.365
flat angles C4'-P-C4' energy: -22.161
flat angles P-C4'-P energy: -19.447
tors. eta vs tors. theta energy: -45.491
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 142
Temperature: 1.250000
Total energy: -529.204745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.204745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.676063 (E_RNA)
where:
Base-Base interactions energy: -402.069
where: short stacking energy: -156.458
Base-Backbone interact. energy: -0.228
local terms energy: -127.396838
where:
bonds (distance) C4'-P energy: -17.104
bonds (distance) P-C4' energy: -17.722
flat angles C4'-P-C4' energy: -31.137
flat angles P-C4'-P energy: -15.933
tors. eta vs tors. theta energy: -45.501
Dist. restrs. and SS energy: 0.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 142
Temperature: 1.300000
Total energy: -486.939536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.939536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.837837 (E_RNA)
where:
Base-Base interactions energy: -361.255
where: short stacking energy: -138.841
Base-Backbone interact. energy: 0.400
local terms energy: -127.982953
where:
bonds (distance) C4'-P energy: -24.348
bonds (distance) P-C4' energy: -25.335
flat angles C4'-P-C4' energy: -31.193
flat angles P-C4'-P energy: -16.788
tors. eta vs tors. theta energy: -30.319
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: 10, replica: 10
=====================================
Write number: 142
Temperature: 1.350000
Total energy: -459.141881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.141881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.882636 (E_RNA)
where:
Base-Base interactions energy: -344.902
where: short stacking energy: -132.679
Base-Backbone interact. energy: -0.145
local terms energy: -114.835681
where:
bonds (distance) C4'-P energy: -28.702
bonds (distance) P-C4' energy: -24.677
flat angles C4'-P-C4' energy: -12.850
flat angles P-C4'-P energy: -16.561
tors. eta vs tors. theta energy: -32.046
Dist. restrs. and SS energy: 0.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 143
Temperature: 0.900000
Total energy: -594.641045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.641045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.738851 (E_RNA)
where:
Base-Base interactions energy: -424.703
where: short stacking energy: -169.313
Base-Backbone interact. energy: -0.003
local terms energy: -170.033179
where:
bonds (distance) C4'-P energy: -32.714
bonds (distance) P-C4' energy: -30.952
flat angles C4'-P-C4' energy: -32.420
flat angles P-C4'-P energy: -25.403
tors. eta vs tors. theta energy: -48.544
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 143
Temperature: 0.950000
Total energy: -587.799446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.799446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.875163 (E_RNA)
where:
Base-Base interactions energy: -428.415
where: short stacking energy: -173.551
Base-Backbone interact. energy: -0.053
local terms energy: -159.641929
where:
bonds (distance) C4'-P energy: -28.527
bonds (distance) P-C4' energy: -22.670
flat angles C4'-P-C4' energy: -35.054
flat angles P-C4'-P energy: -23.681
tors. eta vs tors. theta energy: -49.710
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 143
Temperature: 1.000000
Total energy: -577.694882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.694882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.173807 (E_RNA)
where:
Base-Base interactions energy: -414.704
where: short stacking energy: -173.095
Base-Backbone interact. energy: -0.588
local terms energy: -163.012993
where:
bonds (distance) C4'-P energy: -29.324
bonds (distance) P-C4' energy: -28.602
flat angles C4'-P-C4' energy: -33.386
flat angles P-C4'-P energy: -20.909
tors. eta vs tors. theta energy: -50.792
Dist. restrs. and SS energy: 0.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 143
Temperature: 1.050000
Total energy: -564.248153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.248153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.634784 (E_RNA)
where:
Base-Base interactions energy: -404.916
where: short stacking energy: -162.527
Base-Backbone interact. energy: -0.004
local terms energy: -159.715046
where:
bonds (distance) C4'-P energy: -29.071
bonds (distance) P-C4' energy: -22.871
flat angles C4'-P-C4' energy: -32.056
flat angles P-C4'-P energy: -26.204
tors. eta vs tors. theta energy: -49.514
Dist. restrs. and SS energy: 0.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 143
Temperature: 1.100000
Total energy: -577.798146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.798146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.966781 (E_RNA)
where:
Base-Base interactions energy: -418.678
where: short stacking energy: -160.501
Base-Backbone interact. energy: -0.001
local terms energy: -159.287444
where:
bonds (distance) C4'-P energy: -29.327
bonds (distance) P-C4' energy: -32.001
flat angles C4'-P-C4' energy: -31.787
flat angles P-C4'-P energy: -21.504
tors. eta vs tors. theta energy: -44.669
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 143
Temperature: 1.150000
Total energy: -546.622629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.622629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.217586 (E_RNA)
where:
Base-Base interactions energy: -395.047
where: short stacking energy: -155.101
Base-Backbone interact. energy: -0.024
local terms energy: -152.146332
where:
bonds (distance) C4'-P energy: -24.776
bonds (distance) P-C4' energy: -34.946
flat angles C4'-P-C4' energy: -28.287
flat angles P-C4'-P energy: -19.673
tors. eta vs tors. theta energy: -44.465
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: 7, replica: 5
=====================================
Write number: 143
Temperature: 1.200000
Total energy: -536.048967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.048967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.713275 (E_RNA)
where:
Base-Base interactions energy: -403.854
where: short stacking energy: -162.336
Base-Backbone interact. energy: -0.055
local terms energy: -132.804259
where:
bonds (distance) C4'-P energy: -15.852
bonds (distance) P-C4' energy: -23.381
flat angles C4'-P-C4' energy: -27.912
flat angles P-C4'-P energy: -16.833
tors. eta vs tors. theta energy: -48.825
Dist. restrs. and SS energy: 0.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 143
Temperature: 1.250000
Total energy: -518.672211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.672211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.753670 (E_RNA)
where:
Base-Base interactions energy: -368.084
where: short stacking energy: -145.936
Base-Backbone interact. energy: -0.078
local terms energy: -151.592357
where:
bonds (distance) C4'-P energy: -27.600
bonds (distance) P-C4' energy: -31.374
flat angles C4'-P-C4' energy: -25.593
flat angles P-C4'-P energy: -23.755
tors. eta vs tors. theta energy: -43.271
Dist. restrs. and SS energy: 1.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 143
Temperature: 1.300000
Total energy: -477.654054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.654054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.717958 (E_RNA)
where:
Base-Base interactions energy: -365.827
where: short stacking energy: -136.477
Base-Backbone interact. energy: -1.159
local terms energy: -111.731139
where:
bonds (distance) C4'-P energy: -13.809
bonds (distance) P-C4' energy: -21.651
flat angles C4'-P-C4' energy: -22.349
flat angles P-C4'-P energy: -18.788
tors. eta vs tors. theta energy: -35.134
Dist. restrs. and SS energy: 1.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 143
Temperature: 1.350000
Total energy: -435.147188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.147188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.603306 (E_RNA)
where:
Base-Base interactions energy: -320.184
where: short stacking energy: -117.578
Base-Backbone interact. energy: -0.060
local terms energy: -124.358920
where:
bonds (distance) C4'-P energy: -21.977
bonds (distance) P-C4' energy: -25.860
flat angles C4'-P-C4' energy: -23.856
flat angles P-C4'-P energy: -19.088
tors. eta vs tors. theta energy: -33.578
Dist. restrs. and SS energy: 9.456 (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: 3
=====================================
Write number: 144
Temperature: 0.900000
Total energy: -598.198610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.198610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.361308 (E_RNA)
where:
Base-Base interactions energy: -420.155
where: short stacking energy: -170.093
Base-Backbone interact. energy: -0.003
local terms energy: -178.203007
where:
bonds (distance) C4'-P energy: -30.823
bonds (distance) P-C4' energy: -34.677
flat angles C4'-P-C4' energy: -37.270
flat angles P-C4'-P energy: -23.834
tors. eta vs tors. theta energy: -51.600
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 144
Temperature: 0.950000
Total energy: -584.471378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.471378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.695626 (E_RNA)
where:
Base-Base interactions energy: -424.591
where: short stacking energy: -171.749
Base-Backbone interact. energy: -0.008
local terms energy: -160.740456
where:
bonds (distance) C4'-P energy: -24.112
bonds (distance) P-C4' energy: -28.530
flat angles C4'-P-C4' energy: -29.751
flat angles P-C4'-P energy: -26.856
tors. eta vs tors. theta energy: -51.491
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 144
Temperature: 1.000000
Total energy: -587.623630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.623630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.819822 (E_RNA)
where:
Base-Base interactions energy: -425.399
where: short stacking energy: -172.846
Base-Backbone interact. energy: -0.945
local terms energy: -161.475729
where:
bonds (distance) C4'-P energy: -24.634
bonds (distance) P-C4' energy: -29.519
flat angles C4'-P-C4' energy: -31.390
flat angles P-C4'-P energy: -25.286
tors. eta vs tors. theta energy: -50.646
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: 4, replica: 7
=====================================
Write number: 144
Temperature: 1.050000
Total energy: -574.655773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.655773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.020965 (E_RNA)
where:
Base-Base interactions energy: -415.127
where: short stacking energy: -171.303
Base-Backbone interact. energy: -0.344
local terms energy: -159.787661
where:
bonds (distance) C4'-P energy: -28.987
bonds (distance) P-C4' energy: -26.773
flat angles C4'-P-C4' energy: -34.229
flat angles P-C4'-P energy: -23.342
tors. eta vs tors. theta energy: -46.457
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 144
Temperature: 1.100000
Total energy: -559.427672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.427672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.547128 (E_RNA)
where:
Base-Base interactions energy: -397.607
where: short stacking energy: -156.684
Base-Backbone interact. energy: -0.007
local terms energy: -161.932621
where:
bonds (distance) C4'-P energy: -20.720
bonds (distance) P-C4' energy: -33.577
flat angles C4'-P-C4' energy: -31.730
flat angles P-C4'-P energy: -27.016
tors. eta vs tors. theta energy: -48.890
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 144
Temperature: 1.150000
Total energy: -557.034280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.034280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.195153 (E_RNA)
where:
Base-Base interactions energy: -412.506
where: short stacking energy: -165.226
Base-Backbone interact. energy: -0.173
local terms energy: -145.681301
where:
bonds (distance) C4'-P energy: -18.672
bonds (distance) P-C4' energy: -22.972
flat angles C4'-P-C4' energy: -30.950
flat angles P-C4'-P energy: -23.476
tors. eta vs tors. theta energy: -49.611
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.165 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 144
Temperature: 1.200000
Total energy: -543.508354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.508354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.698028 (E_RNA)
where:
Base-Base interactions energy: -397.220
where: short stacking energy: -157.876
Base-Backbone interact. energy: -0.575
local terms energy: -145.903083
where:
bonds (distance) C4'-P energy: -26.524
bonds (distance) P-C4' energy: -24.613
flat angles C4'-P-C4' energy: -29.740
flat angles P-C4'-P energy: -16.829
tors. eta vs tors. theta energy: -48.198
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 144
Temperature: 1.250000
Total energy: -537.062523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.062523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.421479 (E_RNA)
where:
Base-Base interactions energy: -392.411
where: short stacking energy: -158.476
Base-Backbone interact. energy: 0.163
local terms energy: -145.173285
where:
bonds (distance) C4'-P energy: -25.992
bonds (distance) P-C4' energy: -26.696
flat angles C4'-P-C4' energy: -30.057
flat angles P-C4'-P energy: -17.201
tors. eta vs tors. theta energy: -45.228
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 144
Temperature: 1.300000
Total energy: -462.078812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.078812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.868499 (E_RNA)
where:
Base-Base interactions energy: -343.414
where: short stacking energy: -123.648
Base-Backbone interact. energy: -1.835
local terms energy: -122.619220
where:
bonds (distance) C4'-P energy: -17.246
bonds (distance) P-C4' energy: -23.438
flat angles C4'-P-C4' energy: -23.305
flat angles P-C4'-P energy: -19.712
tors. eta vs tors. theta energy: -38.917
Dist. restrs. and SS energy: 5.790 (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: 8
=====================================
Write number: 144
Temperature: 1.350000
Total energy: -474.927589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.927589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.409356 (E_RNA)
where:
Base-Base interactions energy: -355.817
where: short stacking energy: -132.987
Base-Backbone interact. energy: 1.221
local terms energy: -120.813487
where:
bonds (distance) C4'-P energy: -19.214
bonds (distance) P-C4' energy: -20.052
flat angles C4'-P-C4' energy: -28.152
flat angles P-C4'-P energy: -16.152
tors. eta vs tors. theta energy: -37.244
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: 1, replica: 3
=====================================
Write number: 145
Temperature: 0.900000
Total energy: -590.170171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.170171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.385892 (E_RNA)
where:
Base-Base interactions energy: -421.929
where: short stacking energy: -168.190
Base-Backbone interact. energy: -0.083
local terms energy: -168.373747
where:
bonds (distance) C4'-P energy: -25.025
bonds (distance) P-C4' energy: -31.104
flat angles C4'-P-C4' energy: -33.437
flat angles P-C4'-P energy: -27.371
tors. eta vs tors. theta energy: -51.437
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 145
Temperature: 0.950000
Total energy: -572.759686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.759686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.042404 (E_RNA)
where:
Base-Base interactions energy: -414.952
where: short stacking energy: -163.677
Base-Backbone interact. energy: -0.620
local terms energy: -157.470379
where:
bonds (distance) C4'-P energy: -27.571
bonds (distance) P-C4' energy: -27.285
flat angles C4'-P-C4' energy: -32.285
flat angles P-C4'-P energy: -23.687
tors. eta vs tors. theta energy: -46.643
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: 2
=====================================
Write number: 145
Temperature: 1.000000
Total energy: -578.404316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.404316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.574700 (E_RNA)
where:
Base-Base interactions energy: -423.561
where: short stacking energy: -163.970
Base-Backbone interact. energy: -0.218
local terms energy: -155.218451
where:
bonds (distance) C4'-P energy: -28.562
bonds (distance) P-C4' energy: -30.082
flat angles C4'-P-C4' energy: -29.564
flat angles P-C4'-P energy: -20.379
tors. eta vs tors. theta energy: -46.632
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 145
Temperature: 1.050000
Total energy: -570.888643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.888643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.606600 (E_RNA)
where:
Base-Base interactions energy: -406.753
where: short stacking energy: -168.499
Base-Backbone interact. energy: -0.003
local terms energy: -164.850249
where:
bonds (distance) C4'-P energy: -26.676
bonds (distance) P-C4' energy: -28.910
flat angles C4'-P-C4' energy: -37.450
flat angles P-C4'-P energy: -22.651
tors. eta vs tors. theta energy: -49.164
Dist. restrs. and SS energy: 0.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 145
Temperature: 1.100000
Total energy: -565.812922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.812922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.103796 (E_RNA)
where:
Base-Base interactions energy: -416.831
where: short stacking energy: -167.499
Base-Backbone interact. energy: -0.254
local terms energy: -149.914590
where:
bonds (distance) C4'-P energy: -20.510
bonds (distance) P-C4' energy: -23.424
flat angles C4'-P-C4' energy: -34.012
flat angles P-C4'-P energy: -24.631
tors. eta vs tors. theta energy: -47.337
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.896 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 145
Temperature: 1.150000
Total energy: -549.814341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.814341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.916225 (E_RNA)
where:
Base-Base interactions energy: -414.633
where: short stacking energy: -165.922
Base-Backbone interact. energy: -0.001
local terms energy: -136.724612
where:
bonds (distance) C4'-P energy: -22.565
bonds (distance) P-C4' energy: -24.375
flat angles C4'-P-C4' energy: -22.907
flat angles P-C4'-P energy: -21.866
tors. eta vs tors. theta energy: -45.011
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.442 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 145
Temperature: 1.200000
Total energy: -543.694742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.694742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.107365 (E_RNA)
where:
Base-Base interactions energy: -399.121
where: short stacking energy: -156.768
Base-Backbone interact. energy: -0.001
local terms energy: -144.985523
where:
bonds (distance) C4'-P energy: -25.129
bonds (distance) P-C4' energy: -27.031
flat angles C4'-P-C4' energy: -25.612
flat angles P-C4'-P energy: -20.621
tors. eta vs tors. theta energy: -46.593
Dist. restrs. and SS energy: 0.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 145
Temperature: 1.250000
Total energy: -540.026666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.026666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.544853 (E_RNA)
where:
Base-Base interactions energy: -407.810
where: short stacking energy: -163.928
Base-Backbone interact. energy: -0.293
local terms energy: -136.253749
where:
bonds (distance) C4'-P energy: -21.705
bonds (distance) P-C4' energy: -23.062
flat angles C4'-P-C4' energy: -29.723
flat angles P-C4'-P energy: -18.694
tors. eta vs tors. theta energy: -43.070
Dist. restrs. and SS energy: 0.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.812 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 145
Temperature: 1.300000
Total energy: -457.086958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.086958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.279365 (E_RNA)
where:
Base-Base interactions energy: -333.781
where: short stacking energy: -125.607
Base-Backbone interact. energy: -0.196
local terms energy: -125.302429
where:
bonds (distance) C4'-P energy: -23.826
bonds (distance) P-C4' energy: -13.607
flat angles C4'-P-C4' energy: -28.467
flat angles P-C4'-P energy: -21.864
tors. eta vs tors. theta energy: -37.539
Dist. restrs. and SS energy: 2.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 145
Temperature: 1.350000
Total energy: -468.418335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.418335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.581612 (E_RNA)
where:
Base-Base interactions energy: -341.002
where: short stacking energy: -127.538
Base-Backbone interact. energy: -0.653
local terms energy: -128.926179
where:
bonds (distance) C4'-P energy: -23.743
bonds (distance) P-C4' energy: -22.943
flat angles C4'-P-C4' energy: -28.373
flat angles P-C4'-P energy: -18.271
tors. eta vs tors. theta energy: -35.597
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: 1, replica: 3
=====================================
Write number: 146
Temperature: 0.900000
Total energy: -589.531003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.531003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.016154 (E_RNA)
where:
Base-Base interactions energy: -419.571
where: short stacking energy: -168.325
Base-Backbone interact. energy: -0.100
local terms energy: -170.345022
where:
bonds (distance) C4'-P energy: -32.987
bonds (distance) P-C4' energy: -28.794
flat angles C4'-P-C4' energy: -34.930
flat angles P-C4'-P energy: -23.308
tors. eta vs tors. theta energy: -50.326
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: 2, replica: 1
=====================================
Write number: 146
Temperature: 0.950000
Total energy: -573.430355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.430355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.787751 (E_RNA)
where:
Base-Base interactions energy: -411.710
where: short stacking energy: -163.494
Base-Backbone interact. energy: -0.000
local terms energy: -162.598497
where:
bonds (distance) C4'-P energy: -23.816
bonds (distance) P-C4' energy: -28.359
flat angles C4'-P-C4' energy: -35.737
flat angles P-C4'-P energy: -24.604
tors. eta vs tors. theta energy: -50.081
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 146
Temperature: 1.000000
Total energy: -572.823117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.823117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.116366 (E_RNA)
where:
Base-Base interactions energy: -414.587
where: short stacking energy: -160.050
Base-Backbone interact. energy: -0.533
local terms energy: -157.996509
where:
bonds (distance) C4'-P energy: -24.700
bonds (distance) P-C4' energy: -31.111
flat angles C4'-P-C4' energy: -30.808
flat angles P-C4'-P energy: -25.291
tors. eta vs tors. theta energy: -46.085
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 146
Temperature: 1.050000
Total energy: -580.772900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.772900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.982407 (E_RNA)
where:
Base-Base interactions energy: -429.747
where: short stacking energy: -177.227
Base-Backbone interact. energy: -0.138
local terms energy: -153.249574
where:
bonds (distance) C4'-P energy: -23.046
bonds (distance) P-C4' energy: -28.011
flat angles C4'-P-C4' energy: -35.500
flat angles P-C4'-P energy: -18.153
tors. eta vs tors. theta energy: -48.539
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.152 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 146
Temperature: 1.100000
Total energy: -558.820301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.820301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.030993 (E_RNA)
where:
Base-Base interactions energy: -415.201
where: short stacking energy: -163.878
Base-Backbone interact. energy: -0.001
local terms energy: -143.985796
where:
bonds (distance) C4'-P energy: -22.315
bonds (distance) P-C4' energy: -24.813
flat angles C4'-P-C4' energy: -29.349
flat angles P-C4'-P energy: -21.427
tors. eta vs tors. theta energy: -46.082
Dist. restrs. and SS energy: 0.211 (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: 7
=====================================
Write number: 146
Temperature: 1.150000
Total energy: -561.980807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.980807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.266437 (E_RNA)
where:
Base-Base interactions energy: -406.082
where: short stacking energy: -160.626
Base-Backbone interact. energy: -0.001
local terms energy: -156.183590
where:
bonds (distance) C4'-P energy: -17.333
bonds (distance) P-C4' energy: -31.393
flat angles C4'-P-C4' energy: -31.895
flat angles P-C4'-P energy: -27.276
tors. eta vs tors. theta energy: -48.287
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: 7, replica: 5
=====================================
Write number: 146
Temperature: 1.200000
Total energy: -525.604382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.604382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.141518 (E_RNA)
where:
Base-Base interactions energy: -384.699
where: short stacking energy: -149.186
Base-Backbone interact. energy: -0.427
local terms energy: -141.014879
where:
bonds (distance) C4'-P energy: -23.080
bonds (distance) P-C4' energy: -25.619
flat angles C4'-P-C4' energy: -27.287
flat angles P-C4'-P energy: -25.514
tors. eta vs tors. theta energy: -39.515
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: 8, replica: 4
=====================================
Write number: 146
Temperature: 1.250000
Total energy: -544.129625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.129625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.357284 (E_RNA)
where:
Base-Base interactions energy: -392.763
where: short stacking energy: -152.046
Base-Backbone interact. energy: -0.633
local terms energy: -150.961287
where:
bonds (distance) C4'-P energy: -30.398
bonds (distance) P-C4' energy: -24.807
flat angles C4'-P-C4' energy: -28.317
flat angles P-C4'-P energy: -19.896
tors. eta vs tors. theta energy: -47.543
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 146
Temperature: 1.300000
Total energy: -478.613223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.613223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.654581 (E_RNA)
where:
Base-Base interactions energy: -342.449
where: short stacking energy: -125.587
Base-Backbone interact. energy: 1.059
local terms energy: -138.264778
where:
bonds (distance) C4'-P energy: -29.321
bonds (distance) P-C4' energy: -27.161
flat angles C4'-P-C4' energy: -28.589
flat angles P-C4'-P energy: -18.581
tors. eta vs tors. theta energy: -34.613
Dist. restrs. and SS energy: 1.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 146
Temperature: 1.350000
Total energy: -502.170682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.170682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.594125 (E_RNA)
where:
Base-Base interactions energy: -369.540
where: short stacking energy: -145.716
Base-Backbone interact. energy: -0.162
local terms energy: -132.892207
where:
bonds (distance) C4'-P energy: -26.562
bonds (distance) P-C4' energy: -18.384
flat angles C4'-P-C4' energy: -26.145
flat angles P-C4'-P energy: -21.265
tors. eta vs tors. theta energy: -40.536
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: 3
=====================================
Write number: 147
Temperature: 0.900000
Total energy: -590.389111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.389111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.423373 (E_RNA)
where:
Base-Base interactions energy: -425.916
where: short stacking energy: -167.253
Base-Backbone interact. energy: -0.015
local terms energy: -164.492585
where:
bonds (distance) C4'-P energy: -29.427
bonds (distance) P-C4' energy: -29.274
flat angles C4'-P-C4' energy: -35.648
flat angles P-C4'-P energy: -22.962
tors. eta vs tors. theta energy: -47.181
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: 2, replica: 9
=====================================
Write number: 147
Temperature: 0.950000
Total energy: -587.653282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.653282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.767106 (E_RNA)
where:
Base-Base interactions energy: -422.671
where: short stacking energy: -168.563
Base-Backbone interact. energy: -0.001
local terms energy: -165.094731
where:
bonds (distance) C4'-P energy: -26.168
bonds (distance) P-C4' energy: -28.985
flat angles C4'-P-C4' energy: -35.870
flat angles P-C4'-P energy: -23.121
tors. eta vs tors. theta energy: -50.951
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 147
Temperature: 1.000000
Total energy: -560.932027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.932027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.040112 (E_RNA)
where:
Base-Base interactions energy: -414.909
where: short stacking energy: -166.336
Base-Backbone interact. energy: 0.533
local terms energy: -146.849324
where:
bonds (distance) C4'-P energy: -23.953
bonds (distance) P-C4' energy: -21.241
flat angles C4'-P-C4' energy: -32.808
flat angles P-C4'-P energy: -24.382
tors. eta vs tors. theta energy: -44.465
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 147
Temperature: 1.050000
Total energy: -546.321663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.321663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.819242 (E_RNA)
where:
Base-Base interactions energy: -393.695
where: short stacking energy: -149.189
Base-Backbone interact. energy: -0.467
local terms energy: -152.657143
where:
bonds (distance) C4'-P energy: -29.331
bonds (distance) P-C4' energy: -32.495
flat angles C4'-P-C4' energy: -31.795
flat angles P-C4'-P energy: -18.345
tors. eta vs tors. theta energy: -40.690
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: 5, replica: 2
=====================================
Write number: 147
Temperature: 1.100000
Total energy: -567.383919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.383919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.859520 (E_RNA)
where:
Base-Base interactions energy: -413.659
where: short stacking energy: -168.421
Base-Backbone interact. energy: -0.003
local terms energy: -156.305850
where:
bonds (distance) C4'-P energy: -22.345
bonds (distance) P-C4' energy: -28.937
flat angles C4'-P-C4' energy: -33.263
flat angles P-C4'-P energy: -22.375
tors. eta vs tors. theta energy: -49.387
Dist. restrs. and SS energy: 0.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.108 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 147
Temperature: 1.150000
Total energy: -566.690077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.690077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.911068 (E_RNA)
where:
Base-Base interactions energy: -419.704
where: short stacking energy: -170.213
Base-Backbone interact. energy: -0.001
local terms energy: -147.206543
where:
bonds (distance) C4'-P energy: -17.132
bonds (distance) P-C4' energy: -23.633
flat angles C4'-P-C4' energy: -30.462
flat angles P-C4'-P energy: -26.958
tors. eta vs tors. theta energy: -49.022
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: 7, replica: 5
=====================================
Write number: 147
Temperature: 1.200000
Total energy: -525.141358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.141358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.251478 (E_RNA)
where:
Base-Base interactions energy: -390.417
where: short stacking energy: -156.780
Base-Backbone interact. energy: -0.167
local terms energy: -134.667098
where:
bonds (distance) C4'-P energy: -25.464
bonds (distance) P-C4' energy: -16.037
flat angles C4'-P-C4' energy: -28.121
flat angles P-C4'-P energy: -23.390
tors. eta vs tors. theta energy: -41.654
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: 8, replica: 4
=====================================
Write number: 147
Temperature: 1.250000
Total energy: -547.681700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.681700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.885616 (E_RNA)
where:
Base-Base interactions energy: -406.326
where: short stacking energy: -157.093
Base-Backbone interact. energy: -0.000
local terms energy: -141.558964
where:
bonds (distance) C4'-P energy: -20.269
bonds (distance) P-C4' energy: -20.971
flat angles C4'-P-C4' energy: -27.936
flat angles P-C4'-P energy: -25.634
tors. eta vs tors. theta energy: -46.748
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: 9, replica: 8
=====================================
Write number: 147
Temperature: 1.300000
Total energy: -472.559450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.559450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.108578 (E_RNA)
where:
Base-Base interactions energy: -352.113
where: short stacking energy: -135.028
Base-Backbone interact. energy: -0.377
local terms energy: -122.416294
where:
bonds (distance) C4'-P energy: -20.477
bonds (distance) P-C4' energy: -19.432
flat angles C4'-P-C4' energy: -25.741
flat angles P-C4'-P energy: -20.327
tors. eta vs tors. theta energy: -36.438
Dist. restrs. and SS energy: 1.549 (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: 10
=====================================
Write number: 147
Temperature: 1.350000
Total energy: -507.189748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.189748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.145733 (E_RNA)
where:
Base-Base interactions energy: -373.992
where: short stacking energy: -146.376
Base-Backbone interact. energy: -0.004
local terms energy: -136.149596
where:
bonds (distance) C4'-P energy: -25.754
bonds (distance) P-C4' energy: -28.169
flat angles C4'-P-C4' energy: -27.091
flat angles P-C4'-P energy: -9.191
tors. eta vs tors. theta energy: -45.945
Dist. restrs. and SS energy: 2.956 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 148
Temperature: 0.900000
Total energy: -586.524154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.524154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.666159 (E_RNA)
where:
Base-Base interactions energy: -424.174
where: short stacking energy: -172.252
Base-Backbone interact. energy: -0.002
local terms energy: -162.489827
where:
bonds (distance) C4'-P energy: -23.784
bonds (distance) P-C4' energy: -31.360
flat angles C4'-P-C4' energy: -31.034
flat angles P-C4'-P energy: -27.214
tors. eta vs tors. theta energy: -49.097
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: 2, replica: 9
=====================================
Write number: 148
Temperature: 0.950000
Total energy: -582.443332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.443332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.666716 (E_RNA)
where:
Base-Base interactions energy: -421.604
where: short stacking energy: -168.218
Base-Backbone interact. energy: -0.002
local terms energy: -161.060455
where:
bonds (distance) C4'-P energy: -24.414
bonds (distance) P-C4' energy: -29.855
flat angles C4'-P-C4' energy: -32.820
flat angles P-C4'-P energy: -25.076
tors. eta vs tors. theta energy: -48.896
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 148
Temperature: 1.000000
Total energy: -560.587094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.587094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.764719 (E_RNA)
where:
Base-Base interactions energy: -411.079
where: short stacking energy: -162.535
Base-Backbone interact. energy: -0.590
local terms energy: -149.567732
where:
bonds (distance) C4'-P energy: -25.206
bonds (distance) P-C4' energy: -25.477
flat angles C4'-P-C4' energy: -32.833
flat angles P-C4'-P energy: -19.581
tors. eta vs tors. theta energy: -46.470
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 148
Temperature: 1.050000
Total energy: -561.949850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.949850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.970631 (E_RNA)
where:
Base-Base interactions energy: -408.208
where: short stacking energy: -157.552
Base-Backbone interact. energy: -0.597
local terms energy: -153.165820
where:
bonds (distance) C4'-P energy: -30.759
bonds (distance) P-C4' energy: -21.752
flat angles C4'-P-C4' energy: -32.322
flat angles P-C4'-P energy: -23.547
tors. eta vs tors. theta energy: -44.786
Dist. restrs. and SS energy: 0.021 (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: 2
=====================================
Write number: 148
Temperature: 1.100000
Total energy: -563.269745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.269745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.357991 (E_RNA)
where:
Base-Base interactions energy: -416.819
where: short stacking energy: -165.473
Base-Backbone interact. energy: -0.001
local terms energy: -148.445751
where:
bonds (distance) C4'-P energy: -24.481
bonds (distance) P-C4' energy: -20.242
flat angles C4'-P-C4' energy: -35.275
flat angles P-C4'-P energy: -22.590
tors. eta vs tors. theta energy: -45.858
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.907 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 148
Temperature: 1.150000
Total energy: -554.899315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.899315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.124657 (E_RNA)
where:
Base-Base interactions energy: -400.691
where: short stacking energy: -155.612
Base-Backbone interact. energy: -0.017
local terms energy: -155.636447
where:
bonds (distance) C4'-P energy: -27.003
bonds (distance) P-C4' energy: -23.317
flat angles C4'-P-C4' energy: -33.491
flat angles P-C4'-P energy: -22.882
tors. eta vs tors. theta energy: -48.943
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.220 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 148
Temperature: 1.200000
Total energy: -571.257471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.257471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.291167 (E_RNA)
where:
Base-Base interactions energy: -409.347
where: short stacking energy: -166.543
Base-Backbone interact. energy: 0.342
local terms energy: -162.286265
where:
bonds (distance) C4'-P energy: -32.139
bonds (distance) P-C4' energy: -29.462
flat angles C4'-P-C4' energy: -31.265
flat angles P-C4'-P energy: -20.872
tors. eta vs tors. theta energy: -48.548
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: 8, replica: 5
=====================================
Write number: 148
Temperature: 1.250000
Total energy: -521.274536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.274536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.076850 (E_RNA)
where:
Base-Base interactions energy: -381.409
where: short stacking energy: -152.709
Base-Backbone interact. energy: -0.008
local terms energy: -140.658980
where:
bonds (distance) C4'-P energy: -22.419
bonds (distance) P-C4' energy: -25.433
flat angles C4'-P-C4' energy: -29.261
flat angles P-C4'-P energy: -19.801
tors. eta vs tors. theta energy: -43.744
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: 10
=====================================
Write number: 148
Temperature: 1.300000
Total energy: -518.860905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.860905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.169000 (E_RNA)
where:
Base-Base interactions energy: -384.338
where: short stacking energy: -148.714
Base-Backbone interact. energy: -0.002
local terms energy: -134.828617
where:
bonds (distance) C4'-P energy: -20.294
bonds (distance) P-C4' energy: -23.421
flat angles C4'-P-C4' energy: -25.881
flat angles P-C4'-P energy: -20.187
tors. eta vs tors. theta energy: -45.047
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 148
Temperature: 1.350000
Total energy: -485.583573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.583573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.928484 (E_RNA)
where:
Base-Base interactions energy: -355.933
where: short stacking energy: -132.142
Base-Backbone interact. energy: 3.935
local terms energy: -133.931086
where:
bonds (distance) C4'-P energy: -25.265
bonds (distance) P-C4' energy: -25.371
flat angles C4'-P-C4' energy: -30.812
flat angles P-C4'-P energy: -16.886
tors. eta vs tors. theta energy: -35.597
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: 1, replica: 3
=====================================
Write number: 149
Temperature: 0.900000
Total energy: -592.415065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.415065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.660510 (E_RNA)
where:
Base-Base interactions energy: -422.987
where: short stacking energy: -170.726
Base-Backbone interact. energy: -0.292
local terms energy: -169.381555
where:
bonds (distance) C4'-P energy: -31.054
bonds (distance) P-C4' energy: -30.450
flat angles C4'-P-C4' energy: -34.103
flat angles P-C4'-P energy: -24.109
tors. eta vs tors. theta energy: -49.665
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: 9
=====================================
Write number: 149
Temperature: 0.950000
Total energy: -585.476910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.476910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.659732 (E_RNA)
where:
Base-Base interactions energy: -419.867
where: short stacking energy: -166.852
Base-Backbone interact. energy: -0.004
local terms energy: -165.788506
where:
bonds (distance) C4'-P energy: -31.266
bonds (distance) P-C4' energy: -29.378
flat angles C4'-P-C4' energy: -33.508
flat angles P-C4'-P energy: -23.518
tors. eta vs tors. theta energy: -48.118
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: 6
=====================================
Write number: 149
Temperature: 1.000000
Total energy: -558.530856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.530856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.678460 (E_RNA)
where:
Base-Base interactions energy: -411.125
where: short stacking energy: -156.340
Base-Backbone interact. energy: -0.005
local terms energy: -150.533123
where:
bonds (distance) C4'-P energy: -24.554
bonds (distance) P-C4' energy: -24.115
flat angles C4'-P-C4' energy: -33.846
flat angles P-C4'-P energy: -23.499
tors. eta vs tors. theta energy: -44.520
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.985 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 149
Temperature: 1.050000
Total energy: -563.548380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.548380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.072380 (E_RNA)
where:
Base-Base interactions energy: -418.832
where: short stacking energy: -169.140
Base-Backbone interact. energy: -0.057
local terms energy: -145.183473
where:
bonds (distance) C4'-P energy: -24.897
bonds (distance) P-C4' energy: -23.002
flat angles C4'-P-C4' energy: -32.958
flat angles P-C4'-P energy: -16.310
tors. eta vs tors. theta energy: -48.017
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: 1
=====================================
Write number: 149
Temperature: 1.100000
Total energy: -562.189798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.189798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.518393 (E_RNA)
where:
Base-Base interactions energy: -415.097
where: short stacking energy: -158.066
Base-Backbone interact. energy: -0.215
local terms energy: -147.206547
where:
bonds (distance) C4'-P energy: -19.674
bonds (distance) P-C4' energy: -27.139
flat angles C4'-P-C4' energy: -32.395
flat angles P-C4'-P energy: -22.271
tors. eta vs tors. theta energy: -45.728
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 149
Temperature: 1.150000
Total energy: -559.327018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.327018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.659473 (E_RNA)
where:
Base-Base interactions energy: -408.449
where: short stacking energy: -161.411
Base-Backbone interact. energy: -0.001
local terms energy: -151.208777
where:
bonds (distance) C4'-P energy: -21.080
bonds (distance) P-C4' energy: -28.089
flat angles C4'-P-C4' energy: -29.505
flat angles P-C4'-P energy: -24.128
tors. eta vs tors. theta energy: -48.408
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: 7, replica: 7
=====================================
Write number: 149
Temperature: 1.200000
Total energy: -534.352252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.352252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.543837 (E_RNA)
where:
Base-Base interactions energy: -393.779
where: short stacking energy: -146.774
Base-Backbone interact. energy: -0.130
local terms energy: -142.287242
where:
bonds (distance) C4'-P energy: -27.551
bonds (distance) P-C4' energy: -19.270
flat angles C4'-P-C4' energy: -30.540
flat angles P-C4'-P energy: -18.374
tors. eta vs tors. theta energy: -46.552
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.652 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 149
Temperature: 1.250000
Total energy: -523.827877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.827877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.212257 (E_RNA)
where:
Base-Base interactions energy: -380.145
where: short stacking energy: -140.389
Base-Backbone interact. energy: -0.002
local terms energy: -144.064708
where:
bonds (distance) C4'-P energy: -23.737
bonds (distance) P-C4' energy: -27.377
flat angles C4'-P-C4' energy: -29.091
flat angles P-C4'-P energy: -19.452
tors. eta vs tors. theta energy: -44.407
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: 5
=====================================
Write number: 149
Temperature: 1.300000
Total energy: -546.630783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.630783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.833327 (E_RNA)
where:
Base-Base interactions energy: -402.638
where: short stacking energy: -158.954
Base-Backbone interact. energy: -0.008
local terms energy: -144.187653
where:
bonds (distance) C4'-P energy: -16.991
bonds (distance) P-C4' energy: -27.740
flat angles C4'-P-C4' energy: -31.970
flat angles P-C4'-P energy: -22.405
tors. eta vs tors. theta energy: -45.082
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: 10, replica: 8
=====================================
Write number: 149
Temperature: 1.350000
Total energy: -455.947375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.947375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.932053 (E_RNA)
where:
Base-Base interactions energy: -336.858
where: short stacking energy: -123.597
Base-Backbone interact. energy: 0.967
local terms energy: -121.040786
where:
bonds (distance) C4'-P energy: -26.729
bonds (distance) P-C4' energy: -25.214
flat angles C4'-P-C4' energy: -24.082
flat angles P-C4'-P energy: -17.737
tors. eta vs tors. theta energy: -27.279
Dist. restrs. and SS energy: 0.985 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 150
Temperature: 0.900000
Total energy: -594.623309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.623309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.773278 (E_RNA)
where:
Base-Base interactions energy: -426.585
where: short stacking energy: -173.833
Base-Backbone interact. energy: -0.487
local terms energy: -167.701187
where:
bonds (distance) C4'-P energy: -31.778
bonds (distance) P-C4' energy: -28.216
flat angles C4'-P-C4' energy: -34.619
flat angles P-C4'-P energy: -21.908
tors. eta vs tors. theta energy: -51.180
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 150
Temperature: 0.950000
Total energy: -587.037488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.037488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.327543 (E_RNA)
where:
Base-Base interactions energy: -422.566
where: short stacking energy: -169.224
Base-Backbone interact. energy: -0.042
local terms energy: -164.719200
where:
bonds (distance) C4'-P energy: -29.982
bonds (distance) P-C4' energy: -30.526
flat angles C4'-P-C4' energy: -33.671
flat angles P-C4'-P energy: -20.722
tors. eta vs tors. theta energy: -49.818
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: 2
=====================================
Write number: 150
Temperature: 1.000000
Total energy: -576.931287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.931287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.080746 (E_RNA)
where:
Base-Base interactions energy: -418.194
where: short stacking energy: -163.881
Base-Backbone interact. energy: -0.035
local terms energy: -158.851423
where:
bonds (distance) C4'-P energy: -27.296
bonds (distance) P-C4' energy: -25.457
flat angles C4'-P-C4' energy: -32.962
flat angles P-C4'-P energy: -24.474
tors. eta vs tors. theta energy: -48.662
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: 4, replica: 6
=====================================
Write number: 150
Temperature: 1.050000
Total energy: -561.846339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.846339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.108398 (E_RNA)
where:
Base-Base interactions energy: -418.067
where: short stacking energy: -164.880
Base-Backbone interact. energy: -0.007
local terms energy: -144.702290
where:
bonds (distance) C4'-P energy: -23.451
bonds (distance) P-C4' energy: -25.512
flat angles C4'-P-C4' energy: -28.724
flat angles P-C4'-P energy: -22.656
tors. eta vs tors. theta energy: -44.359
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.668 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 150
Temperature: 1.100000
Total energy: -568.469898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.469898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.600315 (E_RNA)
where:
Base-Base interactions energy: -409.041
where: short stacking energy: -156.386
Base-Backbone interact. energy: -0.252
local terms energy: -159.307580
where:
bonds (distance) C4'-P energy: -26.863
bonds (distance) P-C4' energy: -32.222
flat angles C4'-P-C4' energy: -33.342
flat angles P-C4'-P energy: -21.826
tors. eta vs tors. theta energy: -45.055
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: 1
=====================================
Write number: 150
Temperature: 1.150000
Total energy: -555.641419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.641419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.925696 (E_RNA)
where:
Base-Base interactions energy: -409.135
where: short stacking energy: -168.369
Base-Backbone interact. energy: -0.001
local terms energy: -147.034236
where:
bonds (distance) C4'-P energy: -21.927
bonds (distance) P-C4' energy: -27.311
flat angles C4'-P-C4' energy: -28.362
flat angles P-C4'-P energy: -16.893
tors. eta vs tors. theta energy: -52.541
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 150
Temperature: 1.200000
Total energy: -543.217080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.217080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.573976 (E_RNA)
where:
Base-Base interactions energy: -385.883
where: short stacking energy: -146.944
Base-Backbone interact. energy: -0.867
local terms energy: -156.823461
where:
bonds (distance) C4'-P energy: -28.490
bonds (distance) P-C4' energy: -31.614
flat angles C4'-P-C4' energy: -28.033
flat angles P-C4'-P energy: -23.124
tors. eta vs tors. theta energy: -45.563
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 150
Temperature: 1.250000
Total energy: -541.776238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.776238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.985410 (E_RNA)
where:
Base-Base interactions energy: -407.572
where: short stacking energy: -157.824
Base-Backbone interact. energy: -0.332
local terms energy: -134.218015
where:
bonds (distance) C4'-P energy: -12.757
bonds (distance) P-C4' energy: -25.915
flat angles C4'-P-C4' energy: -27.668
flat angles P-C4'-P energy: -21.214
tors. eta vs tors. theta energy: -46.664
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 150
Temperature: 1.300000
Total energy: -510.446850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.446850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.589942 (E_RNA)
where:
Base-Base interactions energy: -378.360
where: short stacking energy: -143.631
Base-Backbone interact. energy: -0.101
local terms energy: -132.129271
where:
bonds (distance) C4'-P energy: -25.588
bonds (distance) P-C4' energy: -20.021
flat angles C4'-P-C4' energy: -28.045
flat angles P-C4'-P energy: -19.293
tors. eta vs tors. theta energy: -39.182
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: 10, replica: 8
=====================================
Write number: 150
Temperature: 1.350000
Total energy: -461.701337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.701337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.576432 (E_RNA)
where:
Base-Base interactions energy: -346.626
where: short stacking energy: -127.090
Base-Backbone interact. energy: -0.126
local terms energy: -115.824703
where:
bonds (distance) C4'-P energy: -19.416
bonds (distance) P-C4' energy: -20.902
flat angles C4'-P-C4' energy: -26.765
flat angles P-C4'-P energy: -17.189
tors. eta vs tors. theta energy: -31.552
Dist. restrs. and SS energy: 0.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 151
Temperature: 0.900000
Total energy: -584.412696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.412696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.536667 (E_RNA)
where:
Base-Base interactions energy: -425.985
where: short stacking energy: -174.187
Base-Backbone interact. energy: -0.156
local terms energy: -158.395807
where:
bonds (distance) C4'-P energy: -26.484
bonds (distance) P-C4' energy: -26.557
flat angles C4'-P-C4' energy: -33.930
flat angles P-C4'-P energy: -23.453
tors. eta vs tors. theta energy: -47.972
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 151
Temperature: 0.950000
Total energy: -573.348111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.348111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.487098 (E_RNA)
where:
Base-Base interactions energy: -413.456
where: short stacking energy: -163.398
Base-Backbone interact. energy: 0.649
local terms energy: -160.679373
where:
bonds (distance) C4'-P energy: -30.373
bonds (distance) P-C4' energy: -25.158
flat angles C4'-P-C4' energy: -31.779
flat angles P-C4'-P energy: -27.292
tors. eta vs tors. theta energy: -46.077
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: 3
=====================================
Write number: 151
Temperature: 1.000000
Total energy: -576.344840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.344840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.447912 (E_RNA)
where:
Base-Base interactions energy: -425.078
where: short stacking energy: -167.825
Base-Backbone interact. energy: -0.003
local terms energy: -151.366745
where:
bonds (distance) C4'-P energy: -20.604
bonds (distance) P-C4' energy: -28.977
flat angles C4'-P-C4' energy: -29.988
flat angles P-C4'-P energy: -26.091
tors. eta vs tors. theta energy: -45.706
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: 4, replica: 4
=====================================
Write number: 151
Temperature: 1.050000
Total energy: -569.975358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.975358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.066217 (E_RNA)
where:
Base-Base interactions energy: -420.342
where: short stacking energy: -168.089
Base-Backbone interact. energy: -0.001
local terms energy: -150.351280
where:
bonds (distance) C4'-P energy: -25.204
bonds (distance) P-C4' energy: -24.477
flat angles C4'-P-C4' energy: -29.522
flat angles P-C4'-P energy: -23.237
tors. eta vs tors. theta energy: -47.910
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.627 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 151
Temperature: 1.100000
Total energy: -553.364655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.364655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.485392 (E_RNA)
where:
Base-Base interactions energy: -402.955
where: short stacking energy: -159.415
Base-Backbone interact. energy: -0.003
local terms energy: -150.527206
where:
bonds (distance) C4'-P energy: -30.366
bonds (distance) P-C4' energy: -23.138
flat angles C4'-P-C4' energy: -26.802
flat angles P-C4'-P energy: -23.200
tors. eta vs tors. theta energy: -47.021
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 151
Temperature: 1.150000
Total energy: -544.756649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.756649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.872170 (E_RNA)
where:
Base-Base interactions energy: -406.824
where: short stacking energy: -159.631
Base-Backbone interact. energy: -0.344
local terms energy: -137.703220
where:
bonds (distance) C4'-P energy: -15.861
bonds (distance) P-C4' energy: -22.369
flat angles C4'-P-C4' energy: -31.207
flat angles P-C4'-P energy: -18.497
tors. eta vs tors. theta energy: -49.770
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 151
Temperature: 1.200000
Total energy: -539.905148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.905148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.075180 (E_RNA)
where:
Base-Base interactions energy: -403.946
where: short stacking energy: -157.453
Base-Backbone interact. energy: -0.017
local terms energy: -136.112055
where:
bonds (distance) C4'-P energy: -20.766
bonds (distance) P-C4' energy: -25.041
flat angles C4'-P-C4' energy: -26.790
flat angles P-C4'-P energy: -18.659
tors. eta vs tors. theta energy: -44.855
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: 8, replica: 7
=====================================
Write number: 151
Temperature: 1.250000
Total energy: -521.974016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.974016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.566773 (E_RNA)
where:
Base-Base interactions energy: -391.787
where: short stacking energy: -149.246
Base-Backbone interact. energy: 1.784
local terms energy: -132.563556
where:
bonds (distance) C4'-P energy: -17.965
bonds (distance) P-C4' energy: -23.859
flat angles C4'-P-C4' energy: -29.115
flat angles P-C4'-P energy: -18.186
tors. eta vs tors. theta energy: -43.438
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: 5
=====================================
Write number: 151
Temperature: 1.300000
Total energy: -520.697888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.697888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.038813 (E_RNA)
where:
Base-Base interactions energy: -387.697
where: short stacking energy: -145.539
Base-Backbone interact. energy: -0.179
local terms energy: -133.162572
where:
bonds (distance) C4'-P energy: -26.923
bonds (distance) P-C4' energy: -22.607
flat angles C4'-P-C4' energy: -28.239
flat angles P-C4'-P energy: -17.798
tors. eta vs tors. theta energy: -37.596
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: 8
=====================================
Write number: 151
Temperature: 1.350000
Total energy: -471.657022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.657022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.656197 (E_RNA)
where:
Base-Base interactions energy: -352.528
where: short stacking energy: -139.834
Base-Backbone interact. energy: -0.844
local terms energy: -121.284193
where:
bonds (distance) C4'-P energy: -17.346
bonds (distance) P-C4' energy: -24.439
flat angles C4'-P-C4' energy: -27.829
flat angles P-C4'-P energy: -14.895
tors. eta vs tors. theta energy: -36.775
Dist. restrs. and SS energy: 2.999 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 152
Temperature: 0.900000
Total energy: -584.981058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.981058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.437759 (E_RNA)
where:
Base-Base interactions energy: -426.002
where: short stacking energy: -168.523
Base-Backbone interact. energy: -0.062
local terms energy: -159.373105
where:
bonds (distance) C4'-P energy: -29.432
bonds (distance) P-C4' energy: -29.407
flat angles C4'-P-C4' energy: -30.913
flat angles P-C4'-P energy: -20.952
tors. eta vs tors. theta energy: -48.668
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: 2, replica: 9
=====================================
Write number: 152
Temperature: 0.950000
Total energy: -580.908307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.908307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.195896 (E_RNA)
where:
Base-Base interactions energy: -422.945
where: short stacking energy: -168.732
Base-Backbone interact. energy: -0.119
local terms energy: -158.131432
where:
bonds (distance) C4'-P energy: -26.301
bonds (distance) P-C4' energy: -28.673
flat angles C4'-P-C4' energy: -32.035
flat angles P-C4'-P energy: -19.477
tors. eta vs tors. theta energy: -51.646
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: 3, replica: 4
=====================================
Write number: 152
Temperature: 1.000000
Total energy: -573.990440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.990440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.238676 (E_RNA)
where:
Base-Base interactions energy: -419.668
where: short stacking energy: -159.646
Base-Backbone interact. energy: -0.010
local terms energy: -154.823078
where:
bonds (distance) C4'-P energy: -28.460
bonds (distance) P-C4' energy: -23.613
flat angles C4'-P-C4' energy: -34.330
flat angles P-C4'-P energy: -21.639
tors. eta vs tors. theta energy: -46.780
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 152
Temperature: 1.050000
Total energy: -564.423984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.423984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.571291 (E_RNA)
where:
Base-Base interactions energy: -412.579
where: short stacking energy: -160.270
Base-Backbone interact. energy: -0.255
local terms energy: -151.737599
where:
bonds (distance) C4'-P energy: -27.176
bonds (distance) P-C4' energy: -23.657
flat angles C4'-P-C4' energy: -30.530
flat angles P-C4'-P energy: -22.606
tors. eta vs tors. theta energy: -47.769
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 152
Temperature: 1.100000
Total energy: -560.918428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.918428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.278949 (E_RNA)
where:
Base-Base interactions energy: -412.382
where: short stacking energy: -168.095
Base-Backbone interact. energy: -0.004
local terms energy: -148.893057
where:
bonds (distance) C4'-P energy: -19.349
bonds (distance) P-C4' energy: -24.574
flat angles C4'-P-C4' energy: -33.302
flat angles P-C4'-P energy: -25.276
tors. eta vs tors. theta energy: -46.392
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 152
Temperature: 1.150000
Total energy: -547.801478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.801478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.130402 (E_RNA)
where:
Base-Base interactions energy: -404.308
where: short stacking energy: -165.967
Base-Backbone interact. energy: -0.232
local terms energy: -143.590106
where:
bonds (distance) C4'-P energy: -20.909
bonds (distance) P-C4' energy: -27.332
flat angles C4'-P-C4' energy: -30.154
flat angles P-C4'-P energy: -14.408
tors. eta vs tors. theta energy: -50.788
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: 10
=====================================
Write number: 152
Temperature: 1.200000
Total energy: -525.114246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.114246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.408267 (E_RNA)
where:
Base-Base interactions energy: -389.710
where: short stacking energy: -151.958
Base-Backbone interact. energy: -0.019
local terms energy: -135.679135
where:
bonds (distance) C4'-P energy: -19.170
bonds (distance) P-C4' energy: -20.883
flat angles C4'-P-C4' energy: -33.411
flat angles P-C4'-P energy: -18.577
tors. eta vs tors. theta energy: -43.638
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 152
Temperature: 1.250000
Total energy: -528.944980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.944980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.654191 (E_RNA)
where:
Base-Base interactions energy: -390.121
where: short stacking energy: -154.011
Base-Backbone interact. energy: -0.028
local terms energy: -139.505602
where:
bonds (distance) C4'-P energy: -24.458
bonds (distance) P-C4' energy: -22.171
flat angles C4'-P-C4' energy: -26.798
flat angles P-C4'-P energy: -20.717
tors. eta vs tors. theta energy: -45.362
Dist. restrs. and SS energy: 0.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 152
Temperature: 1.300000
Total energy: -471.621150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.621150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.452179 (E_RNA)
where:
Base-Base interactions energy: -357.004
where: short stacking energy: -136.527
Base-Backbone interact. energy: -0.334
local terms energy: -115.114156
where:
bonds (distance) C4'-P energy: -19.395
bonds (distance) P-C4' energy: -20.670
flat angles C4'-P-C4' energy: -29.499
flat angles P-C4'-P energy: -11.259
tors. eta vs tors. theta energy: -34.291
Dist. restrs. and SS energy: 0.831 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 152
Temperature: 1.350000
Total energy: -511.195611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.195611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.554425 (E_RNA)
where:
Base-Base interactions energy: -379.681
where: short stacking energy: -149.089
Base-Backbone interact. energy: -0.013
local terms energy: -131.860533
where:
bonds (distance) C4'-P energy: -23.415
bonds (distance) P-C4' energy: -22.723
flat angles C4'-P-C4' energy: -26.681
flat angles P-C4'-P energy: -18.685
tors. eta vs tors. theta energy: -40.357
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 153
Temperature: 0.900000
Total energy: -582.838876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.838876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.151402 (E_RNA)
where:
Base-Base interactions energy: -423.326
where: short stacking energy: -165.574
Base-Backbone interact. energy: -0.004
local terms energy: -159.821527
where:
bonds (distance) C4'-P energy: -29.795
bonds (distance) P-C4' energy: -30.842
flat angles C4'-P-C4' energy: -29.035
flat angles P-C4'-P energy: -23.843
tors. eta vs tors. theta energy: -46.305
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 153
Temperature: 0.950000
Total energy: -588.776242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.776242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.235513 (E_RNA)
where:
Base-Base interactions energy: -418.490
where: short stacking energy: -163.657
Base-Backbone interact. energy: -0.001
local terms energy: -170.744972
where:
bonds (distance) C4'-P energy: -29.079
bonds (distance) P-C4' energy: -31.245
flat angles C4'-P-C4' energy: -34.338
flat angles P-C4'-P energy: -25.986
tors. eta vs tors. theta energy: -50.098
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: 3, replica: 4
=====================================
Write number: 153
Temperature: 1.000000
Total energy: -573.414351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.414351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.863910 (E_RNA)
where:
Base-Base interactions energy: -410.251
where: short stacking energy: -166.395
Base-Backbone interact. energy: -0.061
local terms energy: -163.552372
where:
bonds (distance) C4'-P energy: -31.219
bonds (distance) P-C4' energy: -26.031
flat angles C4'-P-C4' energy: -32.211
flat angles P-C4'-P energy: -24.416
tors. eta vs tors. theta energy: -49.676
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: 3
=====================================
Write number: 153
Temperature: 1.050000
Total energy: -563.294182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.294182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.524895 (E_RNA)
where:
Base-Base interactions energy: -417.650
where: short stacking energy: -168.314
Base-Backbone interact. energy: -0.001
local terms energy: -145.873747
where:
bonds (distance) C4'-P energy: -19.385
bonds (distance) P-C4' energy: -26.793
flat angles C4'-P-C4' energy: -29.365
flat angles P-C4'-P energy: -22.124
tors. eta vs tors. theta energy: -48.206
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: 5, replica: 6
=====================================
Write number: 153
Temperature: 1.100000
Total energy: -558.710039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.710039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.875569 (E_RNA)
where:
Base-Base interactions energy: -407.667
where: short stacking energy: -162.290
Base-Backbone interact. energy: -0.162
local terms energy: -151.046363
where:
bonds (distance) C4'-P energy: -23.818
bonds (distance) P-C4' energy: -28.859
flat angles C4'-P-C4' energy: -31.555
flat angles P-C4'-P energy: -18.281
tors. eta vs tors. theta energy: -48.533
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 153
Temperature: 1.150000
Total energy: -560.603016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.603016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.842066 (E_RNA)
where:
Base-Base interactions energy: -410.271
where: short stacking energy: -160.938
Base-Backbone interact. energy: -0.006
local terms energy: -150.565848
where:
bonds (distance) C4'-P energy: -28.208
bonds (distance) P-C4' energy: -24.557
flat angles C4'-P-C4' energy: -29.849
flat angles P-C4'-P energy: -20.648
tors. eta vs tors. theta energy: -47.303
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 153
Temperature: 1.200000
Total energy: -557.463319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.463319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.886460 (E_RNA)
where:
Base-Base interactions energy: -411.239
where: short stacking energy: -162.109
Base-Backbone interact. energy: -0.001
local terms energy: -146.645797
where:
bonds (distance) C4'-P energy: -24.008
bonds (distance) P-C4' energy: -27.795
flat angles C4'-P-C4' energy: -29.165
flat angles P-C4'-P energy: -17.434
tors. eta vs tors. theta energy: -48.243
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: 7
=====================================
Write number: 153
Temperature: 1.250000
Total energy: -542.609552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.609552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.303793 (E_RNA)
where:
Base-Base interactions energy: -391.697
where: short stacking energy: -146.004
Base-Backbone interact. energy: -0.002
local terms energy: -152.097480
where:
bonds (distance) C4'-P energy: -26.405
bonds (distance) P-C4' energy: -25.979
flat angles C4'-P-C4' energy: -32.033
flat angles P-C4'-P energy: -24.834
tors. eta vs tors. theta energy: -42.847
Dist. restrs. and SS energy: 0.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 153
Temperature: 1.300000
Total energy: -485.647912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.647912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.024254 (E_RNA)
where:
Base-Base interactions energy: -377.250
where: short stacking energy: -141.701
Base-Backbone interact. energy: 2.220
local terms energy: -111.185747
where:
bonds (distance) C4'-P energy: -18.579
bonds (distance) P-C4' energy: -23.852
flat angles C4'-P-C4' energy: -21.085
flat angles P-C4'-P energy: -13.500
tors. eta vs tors. theta energy: -34.170
Dist. restrs. and SS energy: 0.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 153
Temperature: 1.350000
Total energy: -508.520033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.520033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.200277 (E_RNA)
where:
Base-Base interactions energy: -373.596
where: short stacking energy: -148.380
Base-Backbone interact. energy: -0.590
local terms energy: -135.014230
where:
bonds (distance) C4'-P energy: -22.183
bonds (distance) P-C4' energy: -17.547
flat angles C4'-P-C4' energy: -29.609
flat angles P-C4'-P energy: -21.305
tors. eta vs tors. theta energy: -44.370
Dist. restrs. and SS energy: 0.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 154
Temperature: 0.900000
Total energy: -588.451993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.451993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.895378 (E_RNA)
where:
Base-Base interactions energy: -420.623
where: short stacking energy: -172.074
Base-Backbone interact. energy: -0.165
local terms energy: -168.106795
where:
bonds (distance) C4'-P energy: -28.527
bonds (distance) P-C4' energy: -32.595
flat angles C4'-P-C4' energy: -34.270
flat angles P-C4'-P energy: -23.105
tors. eta vs tors. theta energy: -49.609
Dist. restrs. and SS energy: 0.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 154
Temperature: 0.950000
Total energy: -583.393350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.393350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.444382 (E_RNA)
where:
Base-Base interactions energy: -416.677
where: short stacking energy: -170.196
Base-Backbone interact. energy: -0.469
local terms energy: -166.393232
where:
bonds (distance) C4'-P energy: -30.083
bonds (distance) P-C4' energy: -29.253
flat angles C4'-P-C4' energy: -32.085
flat angles P-C4'-P energy: -24.193
tors. eta vs tors. theta energy: -50.779
Dist. restrs. and SS energy: 0.051 (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: 3
=====================================
Write number: 154
Temperature: 1.000000
Total energy: -558.116838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.116838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.398291 (E_RNA)
where:
Base-Base interactions energy: -417.767
where: short stacking energy: -166.696
Base-Backbone interact. energy: -0.291
local terms energy: -140.340228
where:
bonds (distance) C4'-P energy: -27.235
bonds (distance) P-C4' energy: -18.855
flat angles C4'-P-C4' energy: -30.606
flat angles P-C4'-P energy: -15.991
tors. eta vs tors. theta energy: -47.653
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 154
Temperature: 1.050000
Total energy: -572.293229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.293229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.622897 (E_RNA)
where:
Base-Base interactions energy: -415.212
where: short stacking energy: -166.385
Base-Backbone interact. energy: -1.445
local terms energy: -155.965707
where:
bonds (distance) C4'-P energy: -27.696
bonds (distance) P-C4' energy: -29.513
flat angles C4'-P-C4' energy: -28.819
flat angles P-C4'-P energy: -22.883
tors. eta vs tors. theta energy: -47.055
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 154
Temperature: 1.100000
Total energy: -563.451096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.451096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.813533 (E_RNA)
where:
Base-Base interactions energy: -412.995
where: short stacking energy: -165.651
Base-Backbone interact. energy: -0.633
local terms energy: -151.443966
where:
bonds (distance) C4'-P energy: -20.209
bonds (distance) P-C4' energy: -26.098
flat angles C4'-P-C4' energy: -32.281
flat angles P-C4'-P energy: -24.431
tors. eta vs tors. theta energy: -48.426
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.258 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 154
Temperature: 1.150000
Total energy: -564.980366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.980366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.165601 (E_RNA)
where:
Base-Base interactions energy: -414.030
where: short stacking energy: -164.023
Base-Backbone interact. energy: -0.157
local terms energy: -150.978664
where:
bonds (distance) C4'-P energy: -27.848
bonds (distance) P-C4' energy: -28.119
flat angles C4'-P-C4' energy: -26.942
flat angles P-C4'-P energy: -22.535
tors. eta vs tors. theta energy: -45.534
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: 7
=====================================
Write number: 154
Temperature: 1.200000
Total energy: -530.605000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.605000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.148703 (E_RNA)
where:
Base-Base interactions energy: -394.624
where: short stacking energy: -154.097
Base-Backbone interact. energy: 1.059
local terms energy: -137.584189
where:
bonds (distance) C4'-P energy: -15.183
bonds (distance) P-C4' energy: -28.369
flat angles C4'-P-C4' energy: -26.807
flat angles P-C4'-P energy: -22.484
tors. eta vs tors. theta energy: -44.741
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: 8, replica: 10
=====================================
Write number: 154
Temperature: 1.250000
Total energy: -534.175786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.175786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.591524 (E_RNA)
where:
Base-Base interactions energy: -393.710
where: short stacking energy: -154.417
Base-Backbone interact. energy: -0.044
local terms energy: -140.837794
where:
bonds (distance) C4'-P energy: -24.477
bonds (distance) P-C4' energy: -25.127
flat angles C4'-P-C4' energy: -29.808
flat angles P-C4'-P energy: -18.525
tors. eta vs tors. theta energy: -42.902
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 154
Temperature: 1.300000
Total energy: -525.730139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.730139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.206887 (E_RNA)
where:
Base-Base interactions energy: -397.301
where: short stacking energy: -155.810
Base-Backbone interact. energy: -0.482
local terms energy: -128.423854
where:
bonds (distance) C4'-P energy: -19.429
bonds (distance) P-C4' energy: -17.734
flat angles C4'-P-C4' energy: -27.625
flat angles P-C4'-P energy: -19.494
tors. eta vs tors. theta energy: -44.142
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: 10, replica: 8
=====================================
Write number: 154
Temperature: 1.350000
Total energy: -471.497608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.497608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.406730 (E_RNA)
where:
Base-Base interactions energy: -359.569
where: short stacking energy: -131.394
Base-Backbone interact. energy: 1.038
local terms energy: -113.875267
where:
bonds (distance) C4'-P energy: -18.514
bonds (distance) P-C4' energy: -25.949
flat angles C4'-P-C4' energy: -16.511
flat angles P-C4'-P energy: -21.099
tors. eta vs tors. theta energy: -31.802
Dist. restrs. and SS energy: 0.909 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 155
Temperature: 0.900000
Total energy: -589.008854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.008854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.197231 (E_RNA)
where:
Base-Base interactions energy: -429.607
where: short stacking energy: -174.615
Base-Backbone interact. energy: -0.002
local terms energy: -159.588735
where:
bonds (distance) C4'-P energy: -27.558
bonds (distance) P-C4' energy: -23.586
flat angles C4'-P-C4' energy: -31.918
flat angles P-C4'-P energy: -26.253
tors. eta vs tors. theta energy: -50.275
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 155
Temperature: 0.950000
Total energy: -583.627288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.627288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.783646 (E_RNA)
where:
Base-Base interactions energy: -421.614
where: short stacking energy: -167.485
Base-Backbone interact. energy: -0.241
local terms energy: -163.491873
where:
bonds (distance) C4'-P energy: -28.319
bonds (distance) P-C4' energy: -31.650
flat angles C4'-P-C4' energy: -30.461
flat angles P-C4'-P energy: -24.477
tors. eta vs tors. theta energy: -48.585
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.563 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 155
Temperature: 1.000000
Total energy: -565.419348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.419348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.819217 (E_RNA)
where:
Base-Base interactions energy: -413.449
where: short stacking energy: -159.348
Base-Backbone interact. energy: -0.190
local terms energy: -152.179832
where:
bonds (distance) C4'-P energy: -27.364
bonds (distance) P-C4' energy: -30.115
flat angles C4'-P-C4' energy: -25.359
flat angles P-C4'-P energy: -22.705
tors. eta vs tors. theta energy: -46.637
Dist. restrs. and SS energy: 0.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 155
Temperature: 1.050000
Total energy: -573.179753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.179753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.435297 (E_RNA)
where:
Base-Base interactions energy: -411.109
where: short stacking energy: -171.006
Base-Backbone interact. energy: -0.004
local terms energy: -162.322434
where:
bonds (distance) C4'-P energy: -29.275
bonds (distance) P-C4' energy: -27.182
flat angles C4'-P-C4' energy: -33.124
flat angles P-C4'-P energy: -22.932
tors. eta vs tors. theta energy: -49.810
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: 4
=====================================
Write number: 155
Temperature: 1.100000
Total energy: -576.146050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.146050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.423731 (E_RNA)
where:
Base-Base interactions energy: -414.331
where: short stacking energy: -166.015
Base-Backbone interact. energy: -0.001
local terms energy: -162.091439
where:
bonds (distance) C4'-P energy: -23.619
bonds (distance) P-C4' energy: -30.511
flat angles C4'-P-C4' energy: -32.945
flat angles P-C4'-P energy: -27.760
tors. eta vs tors. theta energy: -47.257
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: 6, replica: 7
=====================================
Write number: 155
Temperature: 1.150000
Total energy: -553.331309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.331309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.659684 (E_RNA)
where:
Base-Base interactions energy: -398.862
where: short stacking energy: -161.620
Base-Backbone interact. energy: -0.005
local terms energy: -154.792998
where:
bonds (distance) C4'-P energy: -26.101
bonds (distance) P-C4' energy: -25.404
flat angles C4'-P-C4' energy: -30.390
flat angles P-C4'-P energy: -23.247
tors. eta vs tors. theta energy: -49.650
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: 1
=====================================
Write number: 155
Temperature: 1.200000
Total energy: -547.013296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.013296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.401602 (E_RNA)
where:
Base-Base interactions energy: -403.236
where: short stacking energy: -154.578
Base-Backbone interact. energy: -0.283
local terms energy: -143.882910
where:
bonds (distance) C4'-P energy: -20.870
bonds (distance) P-C4' energy: -24.773
flat angles C4'-P-C4' energy: -31.614
flat angles P-C4'-P energy: -22.056
tors. eta vs tors. theta energy: -44.570
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 155
Temperature: 1.250000
Total energy: -538.427201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.427201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.633362 (E_RNA)
where:
Base-Base interactions energy: -397.332
where: short stacking energy: -149.763
Base-Backbone interact. energy: -0.012
local terms energy: -141.290012
where:
bonds (distance) C4'-P energy: -21.669
bonds (distance) P-C4' energy: -23.055
flat angles C4'-P-C4' energy: -32.059
flat angles P-C4'-P energy: -21.321
tors. eta vs tors. theta energy: -43.186
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: 9, replica: 10
=====================================
Write number: 155
Temperature: 1.300000
Total energy: -529.950301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.950301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.360001 (E_RNA)
where:
Base-Base interactions energy: -392.748
where: short stacking energy: -153.906
Base-Backbone interact. energy: -0.494
local terms energy: -137.118582
where:
bonds (distance) C4'-P energy: -21.966
bonds (distance) P-C4' energy: -19.028
flat angles C4'-P-C4' energy: -29.822
flat angles P-C4'-P energy: -21.293
tors. eta vs tors. theta energy: -45.009
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: 10, replica: 8
=====================================
Write number: 155
Temperature: 1.350000
Total energy: -466.648637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.648637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.597238 (E_RNA)
where:
Base-Base interactions energy: -344.698
where: short stacking energy: -134.397
Base-Backbone interact. energy: 0.932
local terms energy: -123.830944
where:
bonds (distance) C4'-P energy: -25.291
bonds (distance) P-C4' energy: -18.547
flat angles C4'-P-C4' energy: -28.470
flat angles P-C4'-P energy: -17.154
tors. eta vs tors. theta energy: -34.369
Dist. restrs. and SS energy: 0.949 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 156
Temperature: 0.900000
Total energy: -592.811757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.811757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.983305 (E_RNA)
where:
Base-Base interactions energy: -427.204
where: short stacking energy: -175.887
Base-Backbone interact. energy: -0.000
local terms energy: -165.844928
where:
bonds (distance) C4'-P energy: -29.538
bonds (distance) P-C4' energy: -27.596
flat angles C4'-P-C4' energy: -33.091
flat angles P-C4'-P energy: -25.761
tors. eta vs tors. theta energy: -49.859
Dist. restrs. and SS energy: 0.172 (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: 9
=====================================
Write number: 156
Temperature: 0.950000
Total energy: -586.241904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.241904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.524778 (E_RNA)
where:
Base-Base interactions energy: -426.824
where: short stacking energy: -172.628
Base-Backbone interact. energy: -0.304
local terms energy: -159.395891
where:
bonds (distance) C4'-P energy: -25.274
bonds (distance) P-C4' energy: -28.632
flat angles C4'-P-C4' energy: -31.849
flat angles P-C4'-P energy: -22.511
tors. eta vs tors. theta energy: -51.129
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: 6
=====================================
Write number: 156
Temperature: 1.000000
Total energy: -575.889691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.889691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.448938 (E_RNA)
where:
Base-Base interactions energy: -413.441
where: short stacking energy: -167.075
Base-Backbone interact. energy: -0.071
local terms energy: -162.936474
where:
bonds (distance) C4'-P energy: -29.879
bonds (distance) P-C4' energy: -31.811
flat angles C4'-P-C4' energy: -27.970
flat angles P-C4'-P energy: -24.389
tors. eta vs tors. theta energy: -48.887
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: 4, replica: 3
=====================================
Write number: 156
Temperature: 1.050000
Total energy: -567.624121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.624121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.827109 (E_RNA)
where:
Base-Base interactions energy: -413.763
where: short stacking energy: -167.187
Base-Backbone interact. energy: -0.006
local terms energy: -154.058303
where:
bonds (distance) C4'-P energy: -28.921
bonds (distance) P-C4' energy: -22.582
flat angles C4'-P-C4' energy: -31.888
flat angles P-C4'-P energy: -22.701
tors. eta vs tors. theta energy: -47.966
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: 7
=====================================
Write number: 156
Temperature: 1.100000
Total energy: -553.764497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.764497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.992977 (E_RNA)
where:
Base-Base interactions energy: -403.056
where: short stacking energy: -161.068
Base-Backbone interact. energy: -0.239
local terms energy: -150.697921
where:
bonds (distance) C4'-P energy: -23.823
bonds (distance) P-C4' energy: -28.237
flat angles C4'-P-C4' energy: -32.547
flat angles P-C4'-P energy: -19.246
tors. eta vs tors. theta energy: -46.845
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: 4
=====================================
Write number: 156
Temperature: 1.150000
Total energy: -559.874942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.874942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.259167 (E_RNA)
where:
Base-Base interactions energy: -408.879
where: short stacking energy: -164.656
Base-Backbone interact. energy: -0.043
local terms energy: -151.337224
where:
bonds (distance) C4'-P energy: -22.886
bonds (distance) P-C4' energy: -28.079
flat angles C4'-P-C4' energy: -32.908
flat angles P-C4'-P energy: -18.305
tors. eta vs tors. theta energy: -49.159
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: 1
=====================================
Write number: 156
Temperature: 1.200000
Total energy: -534.620533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.620533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.789872 (E_RNA)
where:
Base-Base interactions energy: -391.271
where: short stacking energy: -153.133
Base-Backbone interact. energy: -0.042
local terms energy: -143.590940
where:
bonds (distance) C4'-P energy: -25.738
bonds (distance) P-C4' energy: -27.376
flat angles C4'-P-C4' energy: -30.423
flat angles P-C4'-P energy: -16.828
tors. eta vs tors. theta energy: -43.226
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 156
Temperature: 1.250000
Total energy: -532.004732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.004732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.985147 (E_RNA)
where:
Base-Base interactions energy: -386.695
where: short stacking energy: -151.871
Base-Backbone interact. energy: -0.334
local terms energy: -145.956431
where:
bonds (distance) C4'-P energy: -24.027
bonds (distance) P-C4' energy: -25.747
flat angles C4'-P-C4' energy: -33.148
flat angles P-C4'-P energy: -18.869
tors. eta vs tors. theta energy: -44.164
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: 9, replica: 10
=====================================
Write number: 156
Temperature: 1.300000
Total energy: -521.970059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.970059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.211541 (E_RNA)
where:
Base-Base interactions energy: -387.642
where: short stacking energy: -147.085
Base-Backbone interact. energy: -0.003
local terms energy: -134.566365
where:
bonds (distance) C4'-P energy: -27.510
bonds (distance) P-C4' energy: -14.395
flat angles C4'-P-C4' energy: -27.951
flat angles P-C4'-P energy: -19.166
tors. eta vs tors. theta energy: -45.544
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 156
Temperature: 1.350000
Total energy: -472.851909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.851909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.887396 (E_RNA)
where:
Base-Base interactions energy: -349.907
where: short stacking energy: -127.460
Base-Backbone interact. energy: 2.399
local terms energy: -126.379620
where:
bonds (distance) C4'-P energy: -16.845
bonds (distance) P-C4' energy: -28.768
flat angles C4'-P-C4' energy: -25.950
flat angles P-C4'-P energy: -21.241
tors. eta vs tors. theta energy: -33.575
Dist. restrs. and SS energy: 1.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 157
Temperature: 0.900000
Total energy: -598.793909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.793909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.847384 (E_RNA)
where:
Base-Base interactions energy: -427.976
where: short stacking energy: -171.002
Base-Backbone interact. energy: -0.001
local terms energy: -170.870997
where:
bonds (distance) C4'-P energy: -30.763
bonds (distance) P-C4' energy: -27.935
flat angles C4'-P-C4' energy: -34.108
flat angles P-C4'-P energy: -27.898
tors. eta vs tors. theta energy: -50.166
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 157
Temperature: 0.950000
Total energy: -579.412436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.412436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.543411 (E_RNA)
where:
Base-Base interactions energy: -423.482
where: short stacking energy: -171.024
Base-Backbone interact. energy: -0.157
local terms energy: -155.904083
where:
bonds (distance) C4'-P energy: -23.846
bonds (distance) P-C4' energy: -24.539
flat angles C4'-P-C4' energy: -32.898
flat angles P-C4'-P energy: -24.630
tors. eta vs tors. theta energy: -49.991
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: 157
Temperature: 1.000000
Total energy: -580.289056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.289056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.591948 (E_RNA)
where:
Base-Base interactions energy: -418.592
where: short stacking energy: -164.588
Base-Backbone interact. energy: -0.576
local terms energy: -161.423867
where:
bonds (distance) C4'-P energy: -31.384
bonds (distance) P-C4' energy: -28.909
flat angles C4'-P-C4' energy: -32.869
flat angles P-C4'-P energy: -18.435
tors. eta vs tors. theta energy: -49.828
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: 7
=====================================
Write number: 157
Temperature: 1.050000
Total energy: -556.036669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.036669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.387206 (E_RNA)
where:
Base-Base interactions energy: -416.725
where: short stacking energy: -168.249
Base-Backbone interact. energy: -0.001
local terms energy: -139.661290
where:
bonds (distance) C4'-P energy: -17.093
bonds (distance) P-C4' energy: -24.837
flat angles C4'-P-C4' energy: -29.413
flat angles P-C4'-P energy: -20.721
tors. eta vs tors. theta energy: -47.598
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 157
Temperature: 1.100000
Total energy: -546.321334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.321334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.023995 (E_RNA)
where:
Base-Base interactions energy: -396.171
where: short stacking energy: -163.624
Base-Backbone interact. energy: -0.061
local terms energy: -150.791633
where:
bonds (distance) C4'-P energy: -25.762
bonds (distance) P-C4' energy: -28.386
flat angles C4'-P-C4' energy: -29.222
flat angles P-C4'-P energy: -21.257
tors. eta vs tors. theta energy: -46.164
Dist. restrs. and SS energy: 0.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 157
Temperature: 1.150000
Total energy: -561.203071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.203071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.481867 (E_RNA)
where:
Base-Base interactions energy: -416.831
where: short stacking energy: -168.310
Base-Backbone interact. energy: -0.164
local terms energy: -144.486920
where:
bonds (distance) C4'-P energy: -21.536
bonds (distance) P-C4' energy: -18.494
flat angles C4'-P-C4' energy: -31.542
flat angles P-C4'-P energy: -25.514
tors. eta vs tors. theta energy: -47.401
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: 7, replica: 1
=====================================
Write number: 157
Temperature: 1.200000
Total energy: -544.663185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.663185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.043973 (E_RNA)
where:
Base-Base interactions energy: -396.528
where: short stacking energy: -148.754
Base-Backbone interact. energy: -0.022
local terms energy: -148.494065
where:
bonds (distance) C4'-P energy: -20.688
bonds (distance) P-C4' energy: -25.613
flat angles C4'-P-C4' energy: -30.456
flat angles P-C4'-P energy: -25.088
tors. eta vs tors. theta energy: -46.649
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: 8, replica: 10
=====================================
Write number: 157
Temperature: 1.250000
Total energy: -506.640162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.640162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.973445 (E_RNA)
where:
Base-Base interactions energy: -368.113
where: short stacking energy: -142.732
Base-Backbone interact. energy: -0.006
local terms energy: -138.854281
where:
bonds (distance) C4'-P energy: -18.473
bonds (distance) P-C4' energy: -26.242
flat angles C4'-P-C4' energy: -29.897
flat angles P-C4'-P energy: -22.224
tors. eta vs tors. theta energy: -42.018
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: 9, replica: 5
=====================================
Write number: 157
Temperature: 1.300000
Total energy: -535.852367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.852367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.128558 (E_RNA)
where:
Base-Base interactions energy: -396.523
where: short stacking energy: -156.647
Base-Backbone interact. energy: -0.117
local terms energy: -139.488657
where:
bonds (distance) C4'-P energy: -20.099
bonds (distance) P-C4' energy: -24.726
flat angles C4'-P-C4' energy: -32.367
flat angles P-C4'-P energy: -18.053
tors. eta vs tors. theta energy: -44.245
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 157
Temperature: 1.350000
Total energy: -456.094364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.094364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.970464 (E_RNA)
where:
Base-Base interactions energy: -329.471
where: short stacking energy: -123.268
Base-Backbone interact. energy: 3.808
local terms energy: -131.307733
where:
bonds (distance) C4'-P energy: -26.084
bonds (distance) P-C4' energy: -29.376
flat angles C4'-P-C4' energy: -28.715
flat angles P-C4'-P energy: -16.583
tors. eta vs tors. theta energy: -30.551
Dist. restrs. and SS energy: 0.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 158
Temperature: 0.900000
Total energy: -591.969493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.969493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.137757 (E_RNA)
where:
Base-Base interactions energy: -429.559
where: short stacking energy: -173.125
Base-Backbone interact. energy: -0.135
local terms energy: -162.444414
where:
bonds (distance) C4'-P energy: -30.717
bonds (distance) P-C4' energy: -29.555
flat angles C4'-P-C4' energy: -33.835
flat angles P-C4'-P energy: -19.638
tors. eta vs tors. theta energy: -48.699
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: 6
=====================================
Write number: 158
Temperature: 0.950000
Total energy: -585.774804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.774804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.804319 (E_RNA)
where:
Base-Base interactions energy: -423.070
where: short stacking energy: -169.680
Base-Backbone interact. energy: -0.002
local terms energy: -162.732032
where:
bonds (distance) C4'-P energy: -29.878
bonds (distance) P-C4' energy: -26.277
flat angles C4'-P-C4' energy: -35.466
flat angles P-C4'-P energy: -22.095
tors. eta vs tors. theta energy: -49.016
Dist. restrs. and SS energy: 0.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 158
Temperature: 1.000000
Total energy: -586.144737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.144737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.385152 (E_RNA)
where:
Base-Base interactions energy: -423.835
where: short stacking energy: -170.486
Base-Backbone interact. energy: -0.001
local terms energy: -162.548976
where:
bonds (distance) C4'-P energy: -22.490
bonds (distance) P-C4' energy: -28.179
flat angles C4'-P-C4' energy: -37.334
flat angles P-C4'-P energy: -24.626
tors. eta vs tors. theta energy: -49.920
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: 7
=====================================
Write number: 158
Temperature: 1.050000
Total energy: -560.955117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.955117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.233843 (E_RNA)
where:
Base-Base interactions energy: -416.090
where: short stacking energy: -169.074
Base-Backbone interact. energy: -0.246
local terms energy: -145.158874
where:
bonds (distance) C4'-P energy: -21.202
bonds (distance) P-C4' energy: -24.934
flat angles C4'-P-C4' energy: -29.593
flat angles P-C4'-P energy: -20.373
tors. eta vs tors. theta energy: -49.057
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 158
Temperature: 1.100000
Total energy: -562.230667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.230667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.489504 (E_RNA)
where:
Base-Base interactions energy: -412.533
where: short stacking energy: -167.289
Base-Backbone interact. energy: -0.029
local terms energy: -149.927470
where:
bonds (distance) C4'-P energy: -23.051
bonds (distance) P-C4' energy: -26.020
flat angles C4'-P-C4' energy: -31.423
flat angles P-C4'-P energy: -21.540
tors. eta vs tors. theta energy: -47.894
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: 3
=====================================
Write number: 158
Temperature: 1.150000
Total energy: -557.180036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.180036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.652956 (E_RNA)
where:
Base-Base interactions energy: -411.945
where: short stacking energy: -166.637
Base-Backbone interact. energy: -0.043
local terms energy: -145.664948
where:
bonds (distance) C4'-P energy: -29.757
bonds (distance) P-C4' energy: -24.320
flat angles C4'-P-C4' energy: -24.909
flat angles P-C4'-P energy: -19.238
tors. eta vs tors. theta energy: -47.441
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: 10
=====================================
Write number: 158
Temperature: 1.200000
Total energy: -524.898328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.898328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.411810 (E_RNA)
where:
Base-Base interactions energy: -382.710
where: short stacking energy: -152.804
Base-Backbone interact. energy: -0.069
local terms energy: -142.632532
where:
bonds (distance) C4'-P energy: -26.855
bonds (distance) P-C4' energy: -27.911
flat angles C4'-P-C4' energy: -26.534
flat angles P-C4'-P energy: -20.648
tors. eta vs tors. theta energy: -40.685
Dist. restrs. and SS energy: 0.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 158
Temperature: 1.250000
Total energy: -535.906881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.906881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.339913 (E_RNA)
where:
Base-Base interactions energy: -391.630
where: short stacking energy: -158.696
Base-Backbone interact. energy: -0.002
local terms energy: -144.706978
where:
bonds (distance) C4'-P energy: -23.076
bonds (distance) P-C4' energy: -24.322
flat angles C4'-P-C4' energy: -30.676
flat angles P-C4'-P energy: -23.139
tors. eta vs tors. theta energy: -43.494
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: 5
=====================================
Write number: 158
Temperature: 1.300000
Total energy: -539.404805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.404805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.911505 (E_RNA)
where:
Base-Base interactions energy: -388.130
where: short stacking energy: -154.691
Base-Backbone interact. energy: -0.140
local terms energy: -151.641781
where:
bonds (distance) C4'-P energy: -25.772
bonds (distance) P-C4' energy: -23.702
flat angles C4'-P-C4' energy: -27.562
flat angles P-C4'-P energy: -27.526
tors. eta vs tors. theta energy: -47.079
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: 8
=====================================
Write number: 158
Temperature: 1.350000
Total energy: -442.923557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.923557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.684376 (E_RNA)
where:
Base-Base interactions energy: -332.771
where: short stacking energy: -120.070
Base-Backbone interact. energy: -0.764
local terms energy: -116.148782
where:
bonds (distance) C4'-P energy: -24.632
bonds (distance) P-C4' energy: -19.620
flat angles C4'-P-C4' energy: -30.772
flat angles P-C4'-P energy: -14.643
tors. eta vs tors. theta energy: -26.482
Dist. restrs. and SS energy: 6.761 (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: 2
=====================================
Write number: 159
Temperature: 0.900000
Total energy: -589.572651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.572651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.937095 (E_RNA)
where:
Base-Base interactions energy: -429.051
where: short stacking energy: -174.277
Base-Backbone interact. energy: -0.011
local terms energy: -160.874910
where:
bonds (distance) C4'-P energy: -26.493
bonds (distance) P-C4' energy: -23.602
flat angles C4'-P-C4' energy: -35.055
flat angles P-C4'-P energy: -25.202
tors. eta vs tors. theta energy: -50.523
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 159
Temperature: 0.950000
Total energy: -588.956084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.956084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.071828 (E_RNA)
where:
Base-Base interactions energy: -433.857
where: short stacking energy: -177.079
Base-Backbone interact. energy: -0.004
local terms energy: -155.210464
where:
bonds (distance) C4'-P energy: -22.720
bonds (distance) P-C4' energy: -28.361
flat angles C4'-P-C4' energy: -30.593
flat angles P-C4'-P energy: -22.102
tors. eta vs tors. theta energy: -51.435
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: 159
Temperature: 1.000000
Total energy: -571.447743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.447743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.905585 (E_RNA)
where:
Base-Base interactions energy: -414.538
where: short stacking energy: -163.526
Base-Backbone interact. energy: -0.000
local terms energy: -157.367535
where:
bonds (distance) C4'-P energy: -30.983
bonds (distance) P-C4' energy: -25.273
flat angles C4'-P-C4' energy: -32.448
flat angles P-C4'-P energy: -23.640
tors. eta vs tors. theta energy: -45.023
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 159
Temperature: 1.050000
Total energy: -572.970260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.970260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.544535 (E_RNA)
where:
Base-Base interactions energy: -419.861
where: short stacking energy: -168.115
Base-Backbone interact. energy: -0.002
local terms energy: -153.682047
where:
bonds (distance) C4'-P energy: -19.018
bonds (distance) P-C4' energy: -27.436
flat angles C4'-P-C4' energy: -35.294
flat angles P-C4'-P energy: -21.403
tors. eta vs tors. theta energy: -50.531
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: 7
=====================================
Write number: 159
Temperature: 1.100000
Total energy: -557.350298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.350298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.754943 (E_RNA)
where:
Base-Base interactions energy: -402.012
where: short stacking energy: -157.669
Base-Backbone interact. energy: -0.010
local terms energy: -155.733595
where:
bonds (distance) C4'-P energy: -27.522
bonds (distance) P-C4' energy: -24.435
flat angles C4'-P-C4' energy: -31.102
flat angles P-C4'-P energy: -25.101
tors. eta vs tors. theta energy: -47.574
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: 159
Temperature: 1.150000
Total energy: -557.739750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.739750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.859620 (E_RNA)
where:
Base-Base interactions energy: -409.057
where: short stacking energy: -166.504
Base-Backbone interact. energy: -0.589
local terms energy: -148.213540
where:
bonds (distance) C4'-P energy: -23.730
bonds (distance) P-C4' energy: -22.356
flat angles C4'-P-C4' energy: -32.933
flat angles P-C4'-P energy: -20.604
tors. eta vs tors. theta energy: -48.590
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 159
Temperature: 1.200000
Total energy: -527.642713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.642713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.837794 (E_RNA)
where:
Base-Base interactions energy: -386.548
where: short stacking energy: -152.382
Base-Backbone interact. energy: -0.140
local terms energy: -141.149670
where:
bonds (distance) C4'-P energy: -17.064
bonds (distance) P-C4' energy: -28.414
flat angles C4'-P-C4' energy: -28.950
flat angles P-C4'-P energy: -21.871
tors. eta vs tors. theta energy: -44.850
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: 8, replica: 5
=====================================
Write number: 159
Temperature: 1.250000
Total energy: -540.112242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.112242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.351619 (E_RNA)
where:
Base-Base interactions energy: -393.842
where: short stacking energy: -146.430
Base-Backbone interact. energy: -0.575
local terms energy: -145.934635
where:
bonds (distance) C4'-P energy: -26.058
bonds (distance) P-C4' energy: -18.052
flat angles C4'-P-C4' energy: -31.734
flat angles P-C4'-P energy: -25.421
tors. eta vs tors. theta energy: -44.670
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: 1
=====================================
Write number: 159
Temperature: 1.300000
Total energy: -514.705823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.705823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.959306 (E_RNA)
where:
Base-Base interactions energy: -377.134
where: short stacking energy: -141.839
Base-Backbone interact. energy: -0.427
local terms energy: -137.398615
where:
bonds (distance) C4'-P energy: -22.132
bonds (distance) P-C4' energy: -29.362
flat angles C4'-P-C4' energy: -22.874
flat angles P-C4'-P energy: -22.209
tors. eta vs tors. theta energy: -40.823
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: 8
=====================================
Write number: 159
Temperature: 1.350000
Total energy: -446.129240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.129240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.890021 (E_RNA)
where:
Base-Base interactions energy: -339.022
where: short stacking energy: -128.303
Base-Backbone interact. energy: 4.276
local terms energy: -112.144074
where:
bonds (distance) C4'-P energy: -22.683
bonds (distance) P-C4' energy: -17.194
flat angles C4'-P-C4' energy: -26.888
flat angles P-C4'-P energy: -16.051
tors. eta vs tors. theta energy: -29.328
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: 2
=====================================
Write number: 160
Temperature: 0.900000
Total energy: -596.006107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.006107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.794299 (E_RNA)
where:
Base-Base interactions energy: -428.152
where: short stacking energy: -172.262
Base-Backbone interact. energy: -0.577
local terms energy: -168.126309
where:
bonds (distance) C4'-P energy: -30.323
bonds (distance) P-C4' energy: -27.891
flat angles C4'-P-C4' energy: -34.656
flat angles P-C4'-P energy: -27.083
tors. eta vs tors. theta energy: -48.173
Dist. restrs. and SS energy: 0.788 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 160
Temperature: 0.950000
Total energy: -579.099514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.099514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.282192 (E_RNA)
where:
Base-Base interactions energy: -422.801
where: short stacking energy: -164.124
Base-Backbone interact. energy: -0.011
local terms energy: -156.469643
where:
bonds (distance) C4'-P energy: -25.558
bonds (distance) P-C4' energy: -23.927
flat angles C4'-P-C4' energy: -32.647
flat angles P-C4'-P energy: -24.973
tors. eta vs tors. theta energy: -49.365
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: 4
=====================================
Write number: 160
Temperature: 1.000000
Total energy: -569.348242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.348242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.801615 (E_RNA)
where:
Base-Base interactions energy: -404.536
where: short stacking energy: -160.541
Base-Backbone interact. energy: -0.001
local terms energy: -165.265242
where:
bonds (distance) C4'-P energy: -31.124
bonds (distance) P-C4' energy: -32.401
flat angles C4'-P-C4' energy: -31.542
flat angles P-C4'-P energy: -22.117
tors. eta vs tors. theta energy: -48.081
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: 6
=====================================
Write number: 160
Temperature: 1.050000
Total energy: -566.855575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.855575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.156539 (E_RNA)
where:
Base-Base interactions energy: -420.079
where: short stacking energy: -166.556
Base-Backbone interact. energy: -0.099
local terms energy: -146.978153
where:
bonds (distance) C4'-P energy: -23.855
bonds (distance) P-C4' energy: -23.782
flat angles C4'-P-C4' energy: -29.543
flat angles P-C4'-P energy: -23.208
tors. eta vs tors. theta energy: -46.590
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 160
Temperature: 1.100000
Total energy: -553.504927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.504927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.095599 (E_RNA)
where:
Base-Base interactions energy: -402.925
where: short stacking energy: -165.535
Base-Backbone interact. energy: -0.007
local terms energy: -151.163987
where:
bonds (distance) C4'-P energy: -26.788
bonds (distance) P-C4' energy: -26.959
flat angles C4'-P-C4' energy: -30.025
flat angles P-C4'-P energy: -19.949
tors. eta vs tors. theta energy: -47.443
Dist. restrs. and SS energy: 0.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 160
Temperature: 1.150000
Total energy: -542.078505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.078505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.349638 (E_RNA)
where:
Base-Base interactions energy: -391.365
where: short stacking energy: -152.643
Base-Backbone interact. energy: -0.014
local terms energy: -150.971076
where:
bonds (distance) C4'-P energy: -27.413
bonds (distance) P-C4' energy: -20.937
flat angles C4'-P-C4' energy: -31.131
flat angles P-C4'-P energy: -24.797
tors. eta vs tors. theta energy: -46.692
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: 7, replica: 10
=====================================
Write number: 160
Temperature: 1.200000
Total energy: -531.349948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.349948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.798792 (E_RNA)
where:
Base-Base interactions energy: -396.666
where: short stacking energy: -153.353
Base-Backbone interact. energy: -0.269
local terms energy: -134.863588
where:
bonds (distance) C4'-P energy: -19.127
bonds (distance) P-C4' energy: -20.752
flat angles C4'-P-C4' energy: -30.658
flat angles P-C4'-P energy: -19.914
tors. eta vs tors. theta energy: -44.413
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 160
Temperature: 1.250000
Total energy: -529.988324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.988324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.437296 (E_RNA)
where:
Base-Base interactions energy: -382.316
where: short stacking energy: -141.507
Base-Backbone interact. energy: -0.002
local terms energy: -148.119808
where:
bonds (distance) C4'-P energy: -24.578
bonds (distance) P-C4' energy: -27.811
flat angles C4'-P-C4' energy: -31.057
flat angles P-C4'-P energy: -20.998
tors. eta vs tors. theta energy: -43.675
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: 9, replica: 1
=====================================
Write number: 160
Temperature: 1.300000
Total energy: -520.990548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.990548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.106677 (E_RNA)
where:
Base-Base interactions energy: -388.803
where: short stacking energy: -149.477
Base-Backbone interact. energy: -0.048
local terms energy: -132.256076
where:
bonds (distance) C4'-P energy: -20.811
bonds (distance) P-C4' energy: -22.905
flat angles C4'-P-C4' energy: -25.340
flat angles P-C4'-P energy: -22.134
tors. eta vs tors. theta energy: -41.066
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: 10, replica: 8
=====================================
Write number: 160
Temperature: 1.350000
Total energy: -451.827432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.827432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.870304 (E_RNA)
where:
Base-Base interactions energy: -337.435
where: short stacking energy: -131.060
Base-Backbone interact. energy: -0.552
local terms energy: -117.883567
where:
bonds (distance) C4'-P energy: -16.855
bonds (distance) P-C4' energy: -16.159
flat angles C4'-P-C4' energy: -26.277
flat angles P-C4'-P energy: -22.961
tors. eta vs tors. theta energy: -35.632
Dist. restrs. and SS energy: 4.043 (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: 2
=====================================
Write number: 161
Temperature: 0.900000
Total energy: -592.749801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.749801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.142601 (E_RNA)
where:
Base-Base interactions energy: -434.512
where: short stacking energy: -174.380
Base-Backbone interact. energy: -0.001
local terms energy: -158.629123
where:
bonds (distance) C4'-P energy: -22.352
bonds (distance) P-C4' energy: -31.773
flat angles C4'-P-C4' energy: -29.903
flat angles P-C4'-P energy: -23.748
tors. eta vs tors. theta energy: -50.853
Dist. restrs. and SS energy: 0.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 161
Temperature: 0.950000
Total energy: -582.501145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.501145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.820687 (E_RNA)
where:
Base-Base interactions energy: -423.256
where: short stacking energy: -174.171
Base-Backbone interact. energy: -0.716
local terms energy: -158.848756
where:
bonds (distance) C4'-P energy: -27.903
bonds (distance) P-C4' energy: -28.919
flat angles C4'-P-C4' energy: -29.451
flat angles P-C4'-P energy: -23.713
tors. eta vs tors. theta energy: -48.863
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: 3, replica: 9
=====================================
Write number: 161
Temperature: 1.000000
Total energy: -584.312334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.312334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.609307 (E_RNA)
where:
Base-Base interactions energy: -417.627
where: short stacking energy: -165.030
Base-Backbone interact. energy: -0.491
local terms energy: -166.491575
where:
bonds (distance) C4'-P energy: -26.013
bonds (distance) P-C4' energy: -30.713
flat angles C4'-P-C4' energy: -34.215
flat angles P-C4'-P energy: -26.099
tors. eta vs tors. theta energy: -49.452
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 161
Temperature: 1.050000
Total energy: -557.867572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.867572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.032667 (E_RNA)
where:
Base-Base interactions energy: -405.787
where: short stacking energy: -162.144
Base-Backbone interact. energy: -0.197
local terms energy: -152.048541
where:
bonds (distance) C4'-P energy: -26.143
bonds (distance) P-C4' energy: -28.839
flat angles C4'-P-C4' energy: -32.450
flat angles P-C4'-P energy: -19.217
tors. eta vs tors. theta energy: -45.399
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: 3
=====================================
Write number: 161
Temperature: 1.100000
Total energy: -557.567019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.567019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.740531 (E_RNA)
where:
Base-Base interactions energy: -397.898
where: short stacking energy: -163.230
Base-Backbone interact. energy: -0.006
local terms energy: -159.836304
where:
bonds (distance) C4'-P energy: -30.059
bonds (distance) P-C4' energy: -26.588
flat angles C4'-P-C4' energy: -31.778
flat angles P-C4'-P energy: -21.602
tors. eta vs tors. theta energy: -49.809
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 161
Temperature: 1.150000
Total energy: -545.850680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.850680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.194801 (E_RNA)
where:
Base-Base interactions energy: -396.529
where: short stacking energy: -155.240
Base-Backbone interact. energy: -0.160
local terms energy: -149.506333
where:
bonds (distance) C4'-P energy: -27.002
bonds (distance) P-C4' energy: -26.684
flat angles C4'-P-C4' energy: -30.422
flat angles P-C4'-P energy: -20.692
tors. eta vs tors. theta energy: -44.707
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: 7
=====================================
Write number: 161
Temperature: 1.200000
Total energy: -528.334227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.334227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.590635 (E_RNA)
where:
Base-Base interactions energy: -397.086
where: short stacking energy: -152.718
Base-Backbone interact. energy: -0.031
local terms energy: -132.688508
where:
bonds (distance) C4'-P energy: -15.036
bonds (distance) P-C4' energy: -26.665
flat angles C4'-P-C4' energy: -27.885
flat angles P-C4'-P energy: -17.870
tors. eta vs tors. theta energy: -45.232
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.214 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 161
Temperature: 1.250000
Total energy: -538.610955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.610955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.052148 (E_RNA)
where:
Base-Base interactions energy: -403.551
where: short stacking energy: -159.769
Base-Backbone interact. energy: -0.145
local terms energy: -135.355670
where:
bonds (distance) C4'-P energy: -25.237
bonds (distance) P-C4' energy: -18.344
flat angles C4'-P-C4' energy: -29.343
flat angles P-C4'-P energy: -15.961
tors. eta vs tors. theta energy: -46.471
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 161
Temperature: 1.300000
Total energy: -519.540690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.540690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.947418 (E_RNA)
where:
Base-Base interactions energy: -381.340
where: short stacking energy: -146.831
Base-Backbone interact. energy: -0.106
local terms energy: -138.501492
where:
bonds (distance) C4'-P energy: -24.739
bonds (distance) P-C4' energy: -21.602
flat angles C4'-P-C4' energy: -23.414
flat angles P-C4'-P energy: -27.268
tors. eta vs tors. theta energy: -41.478
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: 10, replica: 8
=====================================
Write number: 161
Temperature: 1.350000
Total energy: -449.688298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.688298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.389487 (E_RNA)
where:
Base-Base interactions energy: -337.730
where: short stacking energy: -125.034
Base-Backbone interact. energy: -0.518
local terms energy: -112.141408
where:
bonds (distance) C4'-P energy: -24.464
bonds (distance) P-C4' energy: -20.573
flat angles C4'-P-C4' energy: -26.566
flat angles P-C4'-P energy: -7.716
tors. eta vs tors. theta energy: -32.822
Dist. restrs. and SS energy: 0.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 162
Temperature: 0.900000
Total energy: -595.448955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.448955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.494899 (E_RNA)
where:
Base-Base interactions energy: -429.639
where: short stacking energy: -172.903
Base-Backbone interact. energy: -0.045
local terms energy: -165.810521
where:
bonds (distance) C4'-P energy: -25.869
bonds (distance) P-C4' energy: -31.215
flat angles C4'-P-C4' energy: -30.677
flat angles P-C4'-P energy: -26.586
tors. eta vs tors. theta energy: -51.463
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 162
Temperature: 0.950000
Total energy: -576.287788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.287788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.393326 (E_RNA)
where:
Base-Base interactions energy: -418.041
where: short stacking energy: -162.556
Base-Backbone interact. energy: -0.001
local terms energy: -158.350973
where:
bonds (distance) C4'-P energy: -26.684
bonds (distance) P-C4' energy: -26.531
flat angles C4'-P-C4' energy: -33.097
flat angles P-C4'-P energy: -23.806
tors. eta vs tors. theta energy: -48.233
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 162
Temperature: 1.000000
Total energy: -568.293708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.293708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.502729 (E_RNA)
where:
Base-Base interactions energy: -413.880
where: short stacking energy: -162.521
Base-Backbone interact. energy: -0.002
local terms energy: -154.621046
where:
bonds (distance) C4'-P energy: -25.844
bonds (distance) P-C4' energy: -30.821
flat angles C4'-P-C4' energy: -26.444
flat angles P-C4'-P energy: -25.150
tors. eta vs tors. theta energy: -46.362
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 162
Temperature: 1.050000
Total energy: -571.190800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.190800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.538637 (E_RNA)
where:
Base-Base interactions energy: -412.855
where: short stacking energy: -165.157
Base-Backbone interact. energy: -0.041
local terms energy: -158.642088
where:
bonds (distance) C4'-P energy: -27.936
bonds (distance) P-C4' energy: -30.088
flat angles C4'-P-C4' energy: -32.587
flat angles P-C4'-P energy: -20.576
tors. eta vs tors. theta energy: -47.454
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 162
Temperature: 1.100000
Total energy: -550.652561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.652561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.988327 (E_RNA)
where:
Base-Base interactions energy: -401.910
where: short stacking energy: -155.181
Base-Backbone interact. energy: -0.660
local terms energy: -149.286456
where:
bonds (distance) C4'-P energy: -21.708
bonds (distance) P-C4' energy: -29.135
flat angles C4'-P-C4' energy: -28.567
flat angles P-C4'-P energy: -23.473
tors. eta vs tors. theta energy: -46.404
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.869 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 162
Temperature: 1.150000
Total energy: -549.305880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.305880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.699649 (E_RNA)
where:
Base-Base interactions energy: -406.248
where: short stacking energy: -158.814
Base-Backbone interact. energy: -0.862
local terms energy: -142.589702
where:
bonds (distance) C4'-P energy: -22.488
bonds (distance) P-C4' energy: -29.597
flat angles C4'-P-C4' energy: -24.601
flat angles P-C4'-P energy: -19.405
tors. eta vs tors. theta energy: -46.499
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 162
Temperature: 1.200000
Total energy: -539.023342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.023342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.664618 (E_RNA)
where:
Base-Base interactions energy: -390.695
where: short stacking energy: -152.888
Base-Backbone interact. energy: -0.004
local terms energy: -149.511504
where:
bonds (distance) C4'-P energy: -23.362
bonds (distance) P-C4' energy: -30.594
flat angles C4'-P-C4' energy: -29.856
flat angles P-C4'-P energy: -22.235
tors. eta vs tors. theta energy: -43.464
Dist. restrs. and SS energy: 0.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 162
Temperature: 1.250000
Total energy: -534.419305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.419305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.876376 (E_RNA)
where:
Base-Base interactions energy: -392.687
where: short stacking energy: -154.338
Base-Backbone interact. energy: -0.005
local terms energy: -142.184803
where:
bonds (distance) C4'-P energy: -21.900
bonds (distance) P-C4' energy: -26.547
flat angles C4'-P-C4' energy: -29.495
flat angles P-C4'-P energy: -19.591
tors. eta vs tors. theta energy: -44.652
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: 1
=====================================
Write number: 162
Temperature: 1.300000
Total energy: -520.445435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.445435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.946696 (E_RNA)
where:
Base-Base interactions energy: -380.933
where: short stacking energy: -143.738
Base-Backbone interact. energy: -0.107
local terms energy: -141.978407
where:
bonds (distance) C4'-P energy: -22.112
bonds (distance) P-C4' energy: -25.219
flat angles C4'-P-C4' energy: -27.872
flat angles P-C4'-P energy: -20.985
tors. eta vs tors. theta energy: -45.791
Dist. restrs. and SS energy: 0.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.072 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 162
Temperature: 1.350000
Total energy: -464.420806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.420806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.057856 (E_RNA)
where:
Base-Base interactions energy: -331.335
where: short stacking energy: -127.476
Base-Backbone interact. energy: -0.662
local terms energy: -134.061410
where:
bonds (distance) C4'-P energy: -25.867
bonds (distance) P-C4' energy: -26.481
flat angles C4'-P-C4' energy: -29.386
flat angles P-C4'-P energy: -19.637
tors. eta vs tors. theta energy: -32.690
Dist. restrs. and SS energy: 1.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 163
Temperature: 0.900000
Total energy: -581.605058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.605058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.816466 (E_RNA)
where:
Base-Base interactions energy: -427.073
where: short stacking energy: -170.344
Base-Backbone interact. energy: -0.004
local terms energy: -154.739026
where:
bonds (distance) C4'-P energy: -28.966
bonds (distance) P-C4' energy: -25.115
flat angles C4'-P-C4' energy: -26.839
flat angles P-C4'-P energy: -22.835
tors. eta vs tors. theta energy: -50.984
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 163
Temperature: 0.950000
Total energy: -576.605214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.605214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.804998 (E_RNA)
where:
Base-Base interactions energy: -425.429
where: short stacking energy: -173.862
Base-Backbone interact. energy: -0.002
local terms energy: -151.373445
where:
bonds (distance) C4'-P energy: -26.251
bonds (distance) P-C4' energy: -22.244
flat angles C4'-P-C4' energy: -32.877
flat angles P-C4'-P energy: -21.764
tors. eta vs tors. theta energy: -48.237
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: 4
=====================================
Write number: 163
Temperature: 1.000000
Total energy: -571.641048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.641048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.930139 (E_RNA)
where:
Base-Base interactions energy: -425.622
where: short stacking energy: -167.941
Base-Backbone interact. energy: -0.006
local terms energy: -147.319205
where:
bonds (distance) C4'-P energy: -19.999
bonds (distance) P-C4' energy: -24.661
flat angles C4'-P-C4' energy: -25.953
flat angles P-C4'-P energy: -30.550
tors. eta vs tors. theta energy: -46.157
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.017 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 163
Temperature: 1.050000
Total energy: -578.318023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.318023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.815697 (E_RNA)
where:
Base-Base interactions energy: -418.091
where: short stacking energy: -166.141
Base-Backbone interact. energy: -0.122
local terms energy: -160.602321
where:
bonds (distance) C4'-P energy: -30.552
bonds (distance) P-C4' energy: -23.276
flat angles C4'-P-C4' energy: -31.396
flat angles P-C4'-P energy: -26.620
tors. eta vs tors. theta energy: -48.758
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: 5, replica: 10
=====================================
Write number: 163
Temperature: 1.100000
Total energy: -548.328241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.328241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.501581 (E_RNA)
where:
Base-Base interactions energy: -410.957
where: short stacking energy: -160.541
Base-Backbone interact. energy: -0.016
local terms energy: -137.528894
where:
bonds (distance) C4'-P energy: -24.111
bonds (distance) P-C4' energy: -24.284
flat angles C4'-P-C4' energy: -24.915
flat angles P-C4'-P energy: -20.211
tors. eta vs tors. theta energy: -44.009
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: 6, replica: 3
=====================================
Write number: 163
Temperature: 1.150000
Total energy: -550.359043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.359043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.720998 (E_RNA)
where:
Base-Base interactions energy: -405.050
where: short stacking energy: -163.485
Base-Backbone interact. energy: -0.074
local terms energy: -145.597321
where:
bonds (distance) C4'-P energy: -24.026
bonds (distance) P-C4' energy: -23.708
flat angles C4'-P-C4' energy: -32.252
flat angles P-C4'-P energy: -22.742
tors. eta vs tors. theta energy: -42.869
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: 7
=====================================
Write number: 163
Temperature: 1.200000
Total energy: -542.003915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.003915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.644915 (E_RNA)
where:
Base-Base interactions energy: -399.329
where: short stacking energy: -155.412
Base-Backbone interact. energy: -0.036
local terms energy: -143.279894
where:
bonds (distance) C4'-P energy: -27.755
bonds (distance) P-C4' energy: -25.169
flat angles C4'-P-C4' energy: -28.227
flat angles P-C4'-P energy: -16.358
tors. eta vs tors. theta energy: -45.772
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: 1
=====================================
Write number: 163
Temperature: 1.250000
Total energy: -527.727758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.727758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.328526 (E_RNA)
where:
Base-Base interactions energy: -387.112
where: short stacking energy: -155.063
Base-Backbone interact. energy: -0.002
local terms energy: -141.214412
where:
bonds (distance) C4'-P energy: -20.977
bonds (distance) P-C4' energy: -25.605
flat angles C4'-P-C4' energy: -28.332
flat angles P-C4'-P energy: -22.165
tors. eta vs tors. theta energy: -44.136
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: 5
=====================================
Write number: 163
Temperature: 1.300000
Total energy: -531.014141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.014141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.246621 (E_RNA)
where:
Base-Base interactions energy: -394.239
where: short stacking energy: -150.608
Base-Backbone interact. energy: -0.008
local terms energy: -136.999052
where:
bonds (distance) C4'-P energy: -23.212
bonds (distance) P-C4' energy: -19.025
flat angles C4'-P-C4' energy: -30.683
flat angles P-C4'-P energy: -20.695
tors. eta vs tors. theta energy: -43.384
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: 8
=====================================
Write number: 163
Temperature: 1.350000
Total energy: -453.914825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.914825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.493200 (E_RNA)
where:
Base-Base interactions energy: -350.369
where: short stacking energy: -130.403
Base-Backbone interact. energy: 0.656
local terms energy: -105.780810
where:
bonds (distance) C4'-P energy: -20.294
bonds (distance) P-C4' energy: -15.315
flat angles C4'-P-C4' energy: -22.213
flat angles P-C4'-P energy: -13.281
tors. eta vs tors. theta energy: -34.678
Dist. restrs. and SS energy: 1.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 164
Temperature: 0.900000
Total energy: -599.165676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.165676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.193994 (E_RNA)
where:
Base-Base interactions energy: -436.135
where: short stacking energy: -174.966
Base-Backbone interact. energy: -0.041
local terms energy: -163.018386
where:
bonds (distance) C4'-P energy: -27.240
bonds (distance) P-C4' energy: -28.816
flat angles C4'-P-C4' energy: -33.655
flat angles P-C4'-P energy: -25.872
tors. eta vs tors. theta energy: -47.436
Dist. restrs. and SS energy: 0.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 164
Temperature: 0.950000
Total energy: -580.763997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.763997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.000374 (E_RNA)
where:
Base-Base interactions energy: -419.766
where: short stacking energy: -166.344
Base-Backbone interact. energy: -0.266
local terms energy: -160.969092
where:
bonds (distance) C4'-P energy: -28.450
bonds (distance) P-C4' energy: -28.391
flat angles C4'-P-C4' energy: -31.983
flat angles P-C4'-P energy: -26.547
tors. eta vs tors. theta energy: -45.597
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 164
Temperature: 1.000000
Total energy: -572.719955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.719955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.899314 (E_RNA)
where:
Base-Base interactions energy: -417.096
where: short stacking energy: -164.719
Base-Backbone interact. energy: -0.001
local terms energy: -155.802082
where:
bonds (distance) C4'-P energy: -24.252
bonds (distance) P-C4' energy: -24.227
flat angles C4'-P-C4' energy: -33.585
flat angles P-C4'-P energy: -26.230
tors. eta vs tors. theta energy: -47.508
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 164
Temperature: 1.050000
Total energy: -557.312221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.312221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.495004 (E_RNA)
where:
Base-Base interactions energy: -401.487
where: short stacking energy: -160.700
Base-Backbone interact. energy: -0.075
local terms energy: -155.933108
where:
bonds (distance) C4'-P energy: -29.446
bonds (distance) P-C4' energy: -31.653
flat angles C4'-P-C4' energy: -27.934
flat angles P-C4'-P energy: -22.186
tors. eta vs tors. theta energy: -44.713
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: 3
=====================================
Write number: 164
Temperature: 1.100000
Total energy: -561.119868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.119868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.287754 (E_RNA)
where:
Base-Base interactions energy: -409.669
where: short stacking energy: -166.659
Base-Backbone interact. energy: -0.043
local terms energy: -151.575941
where:
bonds (distance) C4'-P energy: -20.898
bonds (distance) P-C4' energy: -25.023
flat angles C4'-P-C4' energy: -34.704
flat angles P-C4'-P energy: -23.103
tors. eta vs tors. theta energy: -47.847
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 164
Temperature: 1.150000
Total energy: -548.295087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.295087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.572180 (E_RNA)
where:
Base-Base interactions energy: -407.481
where: short stacking energy: -156.710
Base-Backbone interact. energy: -0.230
local terms energy: -140.871396
where:
bonds (distance) C4'-P energy: -24.869
bonds (distance) P-C4' energy: -25.309
flat angles C4'-P-C4' energy: -28.287
flat angles P-C4'-P energy: -17.003
tors. eta vs tors. theta energy: -45.403
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 164
Temperature: 1.200000
Total energy: -534.905093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.905093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.367413 (E_RNA)
where:
Base-Base interactions energy: -389.690
where: short stacking energy: -151.495
Base-Backbone interact. energy: -0.216
local terms energy: -145.835627
where:
bonds (distance) C4'-P energy: -28.748
bonds (distance) P-C4' energy: -24.412
flat angles C4'-P-C4' energy: -27.611
flat angles P-C4'-P energy: -18.614
tors. eta vs tors. theta energy: -46.451
Dist. restrs. and SS energy: 0.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 164
Temperature: 1.250000
Total energy: -530.238361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.238361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.424105 (E_RNA)
where:
Base-Base interactions energy: -389.024
where: short stacking energy: -148.968
Base-Backbone interact. energy: -0.001
local terms energy: -142.637225
where:
bonds (distance) C4'-P energy: -23.585
bonds (distance) P-C4' energy: -20.589
flat angles C4'-P-C4' energy: -32.367
flat angles P-C4'-P energy: -21.910
tors. eta vs tors. theta energy: -44.186
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.238 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 164
Temperature: 1.300000
Total energy: -528.306445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.306445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.395424 (E_RNA)
where:
Base-Base interactions energy: -395.764
where: short stacking energy: -153.628
Base-Backbone interact. energy: -0.047
local terms energy: -132.585114
where:
bonds (distance) C4'-P energy: -23.738
bonds (distance) P-C4' energy: -11.547
flat angles C4'-P-C4' energy: -27.075
flat angles P-C4'-P energy: -24.533
tors. eta vs tors. theta energy: -45.693
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: 10, replica: 8
=====================================
Write number: 164
Temperature: 1.350000
Total energy: -428.023160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.023160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.741170 (E_RNA)
where:
Base-Base interactions energy: -326.458
where: short stacking energy: -116.679
Base-Backbone interact. energy: -0.300
local terms energy: -107.982736
where:
bonds (distance) C4'-P energy: -21.186
bonds (distance) P-C4' energy: -18.547
flat angles C4'-P-C4' energy: -24.158
flat angles P-C4'-P energy: -19.008
tors. eta vs tors. theta energy: -25.084
Dist. restrs. and SS energy: 6.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 165
Temperature: 0.900000
Total energy: -590.093223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.093223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.136015 (E_RNA)
where:
Base-Base interactions energy: -422.266
where: short stacking energy: -167.616
Base-Backbone interact. energy: -0.000
local terms energy: -167.869281
where:
bonds (distance) C4'-P energy: -31.145
bonds (distance) P-C4' energy: -27.830
flat angles C4'-P-C4' energy: -34.405
flat angles P-C4'-P energy: -25.628
tors. eta vs tors. theta energy: -48.860
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: 9
=====================================
Write number: 165
Temperature: 0.950000
Total energy: -590.207999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.207999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.402838 (E_RNA)
where:
Base-Base interactions energy: -424.776
where: short stacking energy: -174.198
Base-Backbone interact. energy: -0.009
local terms energy: -165.617162
where:
bonds (distance) C4'-P energy: -32.320
bonds (distance) P-C4' energy: -28.629
flat angles C4'-P-C4' energy: -33.171
flat angles P-C4'-P energy: -21.035
tors. eta vs tors. theta energy: -50.462
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: 2
=====================================
Write number: 165
Temperature: 1.000000
Total energy: -572.718481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.718481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.001635 (E_RNA)
where:
Base-Base interactions energy: -413.685
where: short stacking energy: -163.632
Base-Backbone interact. energy: -0.514
local terms energy: -158.803087
where:
bonds (distance) C4'-P energy: -28.657
bonds (distance) P-C4' energy: -26.254
flat angles C4'-P-C4' energy: -31.037
flat angles P-C4'-P energy: -24.579
tors. eta vs tors. theta energy: -48.276
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: 3
=====================================
Write number: 165
Temperature: 1.050000
Total energy: -582.986784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.986784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.159281 (E_RNA)
where:
Base-Base interactions energy: -421.969
where: short stacking energy: -167.258
Base-Backbone interact. energy: -0.238
local terms energy: -160.952156
where:
bonds (distance) C4'-P energy: -23.682
bonds (distance) P-C4' energy: -28.351
flat angles C4'-P-C4' energy: -32.907
flat angles P-C4'-P energy: -24.319
tors. eta vs tors. theta energy: -51.694
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: 5, replica: 4
=====================================
Write number: 165
Temperature: 1.100000
Total energy: -557.066879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.066879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.266918 (E_RNA)
where:
Base-Base interactions energy: -409.057
where: short stacking energy: -160.737
Base-Backbone interact. energy: -0.005
local terms energy: -148.205002
where:
bonds (distance) C4'-P energy: -20.824
bonds (distance) P-C4' energy: -28.582
flat angles C4'-P-C4' energy: -29.760
flat angles P-C4'-P energy: -22.115
tors. eta vs tors. theta energy: -46.925
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: 10
=====================================
Write number: 165
Temperature: 1.150000
Total energy: -540.291202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.291202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.604838 (E_RNA)
where:
Base-Base interactions energy: -394.805
where: short stacking energy: -150.401
Base-Backbone interact. energy: -0.244
local terms energy: -145.696222
where:
bonds (distance) C4'-P energy: -25.932
bonds (distance) P-C4' energy: -31.969
flat angles C4'-P-C4' energy: -23.749
flat angles P-C4'-P energy: -17.587
tors. eta vs tors. theta energy: -46.459
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 165
Temperature: 1.200000
Total energy: -530.800836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.800836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.360086 (E_RNA)
where:
Base-Base interactions energy: -383.906
where: short stacking energy: -155.232
Base-Backbone interact. energy: -0.293
local terms energy: -147.160287
where:
bonds (distance) C4'-P energy: -23.867
bonds (distance) P-C4' energy: -25.497
flat angles C4'-P-C4' energy: -31.333
flat angles P-C4'-P energy: -21.229
tors. eta vs tors. theta energy: -45.235
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: 165
Temperature: 1.250000
Total energy: -523.140414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.140414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.630508 (E_RNA)
where:
Base-Base interactions energy: -389.617
where: short stacking energy: -150.305
Base-Backbone interact. energy: -0.007
local terms energy: -134.006948
where:
bonds (distance) C4'-P energy: -26.665
bonds (distance) P-C4' energy: -16.787
flat angles C4'-P-C4' energy: -30.955
flat angles P-C4'-P energy: -16.371
tors. eta vs tors. theta energy: -43.230
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: 1
=====================================
Write number: 165
Temperature: 1.300000
Total energy: -524.222121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.222121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.809052 (E_RNA)
where:
Base-Base interactions energy: -384.045
where: short stacking energy: -146.724
Base-Backbone interact. energy: -0.500
local terms energy: -140.263791
where:
bonds (distance) C4'-P energy: -21.702
bonds (distance) P-C4' energy: -27.674
flat angles C4'-P-C4' energy: -28.345
flat angles P-C4'-P energy: -18.147
tors. eta vs tors. theta energy: -44.395
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: 10, replica: 8
=====================================
Write number: 165
Temperature: 1.350000
Total energy: -442.587753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.587753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.597711 (E_RNA)
where:
Base-Base interactions energy: -329.932
where: short stacking energy: -123.001
Base-Backbone interact. energy: 0.381
local terms energy: -118.046224
where:
bonds (distance) C4'-P energy: -22.509
bonds (distance) P-C4' energy: -22.649
flat angles C4'-P-C4' energy: -23.527
flat angles P-C4'-P energy: -21.598
tors. eta vs tors. theta energy: -27.763
Dist. restrs. and SS energy: 5.010 (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: 9
=====================================
Write number: 166
Temperature: 0.900000
Total energy: -583.962301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.962301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.011318 (E_RNA)
where:
Base-Base interactions energy: -427.940
where: short stacking energy: -173.437
Base-Backbone interact. energy: -0.002
local terms energy: -156.069267
where:
bonds (distance) C4'-P energy: -23.490
bonds (distance) P-C4' energy: -24.533
flat angles C4'-P-C4' energy: -32.950
flat angles P-C4'-P energy: -25.142
tors. eta vs tors. theta energy: -49.955
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 166
Temperature: 0.950000
Total energy: -578.946153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.946153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.065320 (E_RNA)
where:
Base-Base interactions energy: -426.149
where: short stacking energy: -171.618
Base-Backbone interact. energy: -0.001
local terms energy: -152.915358
where:
bonds (distance) C4'-P energy: -22.806
bonds (distance) P-C4' energy: -28.214
flat angles C4'-P-C4' energy: -30.811
flat angles P-C4'-P energy: -23.702
tors. eta vs tors. theta energy: -47.382
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 166
Temperature: 1.000000
Total energy: -570.042940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.042940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.448084 (E_RNA)
where:
Base-Base interactions energy: -415.342
where: short stacking energy: -166.015
Base-Backbone interact. energy: -0.122
local terms energy: -154.983954
where:
bonds (distance) C4'-P energy: -27.489
bonds (distance) P-C4' energy: -27.592
flat angles C4'-P-C4' energy: -30.555
flat angles P-C4'-P energy: -21.021
tors. eta vs tors. theta energy: -48.327
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: 2
=====================================
Write number: 166
Temperature: 1.050000
Total energy: -575.997499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.997499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.131358 (E_RNA)
where:
Base-Base interactions energy: -412.689
where: short stacking energy: -160.526
Base-Backbone interact. energy: -0.001
local terms energy: -164.120283
where:
bonds (distance) C4'-P energy: -27.661
bonds (distance) P-C4' energy: -26.938
flat angles C4'-P-C4' energy: -33.935
flat angles P-C4'-P energy: -24.296
tors. eta vs tors. theta energy: -51.291
Dist. restrs. and SS energy: 0.134 (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: 4
=====================================
Write number: 166
Temperature: 1.100000
Total energy: -564.975944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.975944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.269773 (E_RNA)
where:
Base-Base interactions energy: -413.956
where: short stacking energy: -166.547
Base-Backbone interact. energy: -0.000
local terms energy: -151.312983
where:
bonds (distance) C4'-P energy: -23.766
bonds (distance) P-C4' energy: -25.145
flat angles C4'-P-C4' energy: -29.219
flat angles P-C4'-P energy: -25.277
tors. eta vs tors. theta energy: -47.907
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: 6, replica: 10
=====================================
Write number: 166
Temperature: 1.150000
Total energy: -546.757767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.757767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.878126 (E_RNA)
where:
Base-Base interactions energy: -406.458
where: short stacking energy: -156.897
Base-Backbone interact. energy: -0.042
local terms energy: -140.377783
where:
bonds (distance) C4'-P energy: -25.917
bonds (distance) P-C4' energy: -22.781
flat angles C4'-P-C4' energy: -28.869
flat angles P-C4'-P energy: -13.526
tors. eta vs tors. theta energy: -49.285
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 166
Temperature: 1.200000
Total energy: -535.014007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.014007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.216005 (E_RNA)
where:
Base-Base interactions energy: -407.742
where: short stacking energy: -162.212
Base-Backbone interact. energy: -0.241
local terms energy: -127.232715
where:
bonds (distance) C4'-P energy: -17.814
bonds (distance) P-C4' energy: -20.734
flat angles C4'-P-C4' energy: -24.601
flat angles P-C4'-P energy: -18.152
tors. eta vs tors. theta energy: -45.931
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: 5
=====================================
Write number: 166
Temperature: 1.250000
Total energy: -523.591938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.591938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.650078 (E_RNA)
where:
Base-Base interactions energy: -387.953
where: short stacking energy: -149.476
Base-Backbone interact. energy: -0.051
local terms energy: -135.645410
where:
bonds (distance) C4'-P energy: -18.692
bonds (distance) P-C4' energy: -25.080
flat angles C4'-P-C4' energy: -27.612
flat angles P-C4'-P energy: -19.778
tors. eta vs tors. theta energy: -44.483
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: 9, replica: 8
=====================================
Write number: 166
Temperature: 1.300000
Total energy: -440.759177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.759177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.606863 (E_RNA)
where:
Base-Base interactions energy: -331.793
where: short stacking energy: -119.402
Base-Backbone interact. energy: -0.061
local terms energy: -110.753054
where:
bonds (distance) C4'-P energy: -22.956
bonds (distance) P-C4' energy: -21.469
flat angles C4'-P-C4' energy: -27.970
flat angles P-C4'-P energy: -12.060
tors. eta vs tors. theta energy: -26.299
Dist. restrs. and SS energy: 1.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 166
Temperature: 1.350000
Total energy: -526.930467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.930467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.499683 (E_RNA)
where:
Base-Base interactions energy: -385.618
where: short stacking energy: -150.497
Base-Backbone interact. energy: -0.019
local terms energy: -141.863150
where:
bonds (distance) C4'-P energy: -21.102
bonds (distance) P-C4' energy: -27.565
flat angles C4'-P-C4' energy: -28.328
flat angles P-C4'-P energy: -20.836
tors. eta vs tors. theta energy: -44.032
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: 1, replica: 9
=====================================
Write number: 167
Temperature: 0.900000
Total energy: -582.566029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.566029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.902109 (E_RNA)
where:
Base-Base interactions energy: -424.020
where: short stacking energy: -166.532
Base-Backbone interact. energy: -0.458
local terms energy: -158.423337
where:
bonds (distance) C4'-P energy: -31.671
bonds (distance) P-C4' energy: -29.885
flat angles C4'-P-C4' energy: -31.803
flat angles P-C4'-P energy: -18.314
tors. eta vs tors. theta energy: -46.750
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: 3
=====================================
Write number: 167
Temperature: 0.950000
Total energy: -580.176805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.176805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.271637 (E_RNA)
where:
Base-Base interactions energy: -422.221
where: short stacking energy: -164.804
Base-Backbone interact. energy: -0.049
local terms energy: -158.001858
where:
bonds (distance) C4'-P energy: -29.389
bonds (distance) P-C4' energy: -25.217
flat angles C4'-P-C4' energy: -34.517
flat angles P-C4'-P energy: -23.193
tors. eta vs tors. theta energy: -45.687
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: 6
=====================================
Write number: 167
Temperature: 1.000000
Total energy: -571.818533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.818533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.287066 (E_RNA)
where:
Base-Base interactions energy: -401.889
where: short stacking energy: -156.412
Base-Backbone interact. energy: -0.000
local terms energy: -170.398242
where:
bonds (distance) C4'-P energy: -27.390
bonds (distance) P-C4' energy: -35.756
flat angles C4'-P-C4' energy: -36.414
flat angles P-C4'-P energy: -20.392
tors. eta vs tors. theta energy: -50.446
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: 4
=====================================
Write number: 167
Temperature: 1.050000
Total energy: -568.275863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.275863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.658531 (E_RNA)
where:
Base-Base interactions energy: -413.030
where: short stacking energy: -168.903
Base-Backbone interact. energy: -0.098
local terms energy: -155.530573
where:
bonds (distance) C4'-P energy: -25.410
bonds (distance) P-C4' energy: -27.384
flat angles C4'-P-C4' energy: -33.360
flat angles P-C4'-P energy: -20.103
tors. eta vs tors. theta energy: -49.273
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: 2
=====================================
Write number: 167
Temperature: 1.100000
Total energy: -560.790607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.790607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.946827 (E_RNA)
where:
Base-Base interactions energy: -410.583
where: short stacking energy: -161.034
Base-Backbone interact. energy: -0.186
local terms energy: -150.177635
where:
bonds (distance) C4'-P energy: -25.724
bonds (distance) P-C4' energy: -25.136
flat angles C4'-P-C4' energy: -33.854
flat angles P-C4'-P energy: -21.788
tors. eta vs tors. theta energy: -43.675
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: 6, replica: 7
=====================================
Write number: 167
Temperature: 1.150000
Total energy: -550.770014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.770014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.154157 (E_RNA)
where:
Base-Base interactions energy: -402.453
where: short stacking energy: -160.219
Base-Backbone interact. energy: -0.051
local terms energy: -149.949943
where:
bonds (distance) C4'-P energy: -24.579
bonds (distance) P-C4' energy: -25.018
flat angles C4'-P-C4' energy: -30.957
flat angles P-C4'-P energy: -23.865
tors. eta vs tors. theta energy: -45.531
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.300 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 167
Temperature: 1.200000
Total energy: -529.659180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.659180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.102081 (E_RNA)
where:
Base-Base interactions energy: -395.571
where: short stacking energy: -146.928
Base-Backbone interact. energy: -0.006
local terms energy: -135.265260
where:
bonds (distance) C4'-P energy: -25.515
bonds (distance) P-C4' energy: -24.212
flat angles C4'-P-C4' energy: -23.822
flat angles P-C4'-P energy: -18.307
tors. eta vs tors. theta energy: -43.409
Dist. restrs. and SS energy: 0.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.741 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 167
Temperature: 1.250000
Total energy: -435.255584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.255584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.877109 (E_RNA)
where:
Base-Base interactions energy: -311.428
where: short stacking energy: -114.665
Base-Backbone interact. energy: 0.517
local terms energy: -126.966402
where:
bonds (distance) C4'-P energy: -24.896
bonds (distance) P-C4' energy: -31.066
flat angles C4'-P-C4' energy: -23.361
flat angles P-C4'-P energy: -18.859
tors. eta vs tors. theta energy: -28.785
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: 9, replica: 5
=====================================
Write number: 167
Temperature: 1.300000
Total energy: -532.656352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.656352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.884153 (E_RNA)
where:
Base-Base interactions energy: -398.239
where: short stacking energy: -151.764
Base-Backbone interact. energy: -0.003
local terms energy: -134.641583
where:
bonds (distance) C4'-P energy: -30.403
bonds (distance) P-C4' energy: -17.939
flat angles C4'-P-C4' energy: -23.428
flat angles P-C4'-P energy: -18.976
tors. eta vs tors. theta energy: -43.895
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: 10, replica: 1
=====================================
Write number: 167
Temperature: 1.350000
Total energy: -521.948569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.948569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.920542 (E_RNA)
where:
Base-Base interactions energy: -389.235
where: short stacking energy: -150.784
Base-Backbone interact. energy: -0.019
local terms energy: -133.953313
where:
bonds (distance) C4'-P energy: -21.475
bonds (distance) P-C4' energy: -18.380
flat angles C4'-P-C4' energy: -25.641
flat angles P-C4'-P energy: -25.418
tors. eta vs tors. theta energy: -43.039
Dist. restrs. and SS energy: 0.972 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 168
Temperature: 0.900000
Total energy: -596.661773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.661773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.743753 (E_RNA)
where:
Base-Base interactions energy: -430.944
where: short stacking energy: -174.496
Base-Backbone interact. energy: -0.009
local terms energy: -165.790393
where:
bonds (distance) C4'-P energy: -30.693
bonds (distance) P-C4' energy: -29.375
flat angles C4'-P-C4' energy: -32.616
flat angles P-C4'-P energy: -22.793
tors. eta vs tors. theta energy: -50.314
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: 2, replica: 3
=====================================
Write number: 168
Temperature: 0.950000
Total energy: -561.043952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.043952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.580250 (E_RNA)
where:
Base-Base interactions energy: -400.299
where: short stacking energy: -164.032
Base-Backbone interact. energy: -0.240
local terms energy: -161.041510
where:
bonds (distance) C4'-P energy: -24.596
bonds (distance) P-C4' energy: -33.169
flat angles C4'-P-C4' energy: -31.640
flat angles P-C4'-P energy: -26.403
tors. eta vs tors. theta energy: -45.234
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: 3, replica: 4
=====================================
Write number: 168
Temperature: 1.000000
Total energy: -578.707050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.707050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.761573 (E_RNA)
where:
Base-Base interactions energy: -422.675
where: short stacking energy: -169.818
Base-Backbone interact. energy: -0.242
local terms energy: -155.844745
where:
bonds (distance) C4'-P energy: -23.396
bonds (distance) P-C4' energy: -29.882
flat angles C4'-P-C4' energy: -31.877
flat angles P-C4'-P energy: -22.708
tors. eta vs tors. theta energy: -47.982
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 168
Temperature: 1.050000
Total energy: -564.891671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.891671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.290108 (E_RNA)
where:
Base-Base interactions energy: -409.774
where: short stacking energy: -161.139
Base-Backbone interact. energy: -0.709
local terms energy: -154.806629
where:
bonds (distance) C4'-P energy: -21.138
bonds (distance) P-C4' energy: -29.902
flat angles C4'-P-C4' energy: -31.718
flat angles P-C4'-P energy: -23.762
tors. eta vs tors. theta energy: -48.287
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: 7
=====================================
Write number: 168
Temperature: 1.100000
Total energy: -550.799460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.799460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.992877 (E_RNA)
where:
Base-Base interactions energy: -418.413
where: short stacking energy: -162.230
Base-Backbone interact. energy: 0.865
local terms energy: -133.444440
where:
bonds (distance) C4'-P energy: -16.635
bonds (distance) P-C4' energy: -27.511
flat angles C4'-P-C4' energy: -25.663
flat angles P-C4'-P energy: -16.812
tors. eta vs tors. theta energy: -46.823
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: 2
=====================================
Write number: 168
Temperature: 1.150000
Total energy: -557.888812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.888812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.063786 (E_RNA)
where:
Base-Base interactions energy: -404.651
where: short stacking energy: -161.911
Base-Backbone interact. energy: -0.011
local terms energy: -153.402008
where:
bonds (distance) C4'-P energy: -26.413
bonds (distance) P-C4' energy: -27.378
flat angles C4'-P-C4' energy: -30.256
flat angles P-C4'-P energy: -24.629
tors. eta vs tors. theta energy: -44.725
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: 10
=====================================
Write number: 168
Temperature: 1.200000
Total energy: -543.771234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.771234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.877549 (E_RNA)
where:
Base-Base interactions energy: -395.685
where: short stacking energy: -157.683
Base-Backbone interact. energy: -0.032
local terms energy: -150.865089
where:
bonds (distance) C4'-P energy: -24.375
bonds (distance) P-C4' energy: -25.238
flat angles C4'-P-C4' energy: -32.759
flat angles P-C4'-P energy: -18.299
tors. eta vs tors. theta energy: -50.195
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.704 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 168
Temperature: 1.250000
Total energy: -443.558624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.558624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.012265 (E_RNA)
where:
Base-Base interactions energy: -329.782
where: short stacking energy: -112.881
Base-Backbone interact. energy: 2.363
local terms energy: -116.592876
where:
bonds (distance) C4'-P energy: -24.267
bonds (distance) P-C4' energy: -22.124
flat angles C4'-P-C4' energy: -24.043
flat angles P-C4'-P energy: -19.117
tors. eta vs tors. theta energy: -27.043
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: 1
=====================================
Write number: 168
Temperature: 1.300000
Total energy: -532.751591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.751591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.230342 (E_RNA)
where:
Base-Base interactions energy: -393.345
where: short stacking energy: -151.710
Base-Backbone interact. energy: -0.010
local terms energy: -140.474524
where:
bonds (distance) C4'-P energy: -24.223
bonds (distance) P-C4' energy: -24.373
flat angles C4'-P-C4' energy: -27.226
flat angles P-C4'-P energy: -21.068
tors. eta vs tors. theta energy: -43.584
Dist. restrs. and SS energy: 0.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 168
Temperature: 1.350000
Total energy: -518.499870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.499870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.702834 (E_RNA)
where:
Base-Base interactions energy: -371.928
where: short stacking energy: -144.848
Base-Backbone interact. energy: -0.123
local terms energy: -146.652050
where:
bonds (distance) C4'-P energy: -24.252
bonds (distance) P-C4' energy: -27.975
flat angles C4'-P-C4' energy: -31.482
flat angles P-C4'-P energy: -21.900
tors. eta vs tors. theta energy: -41.043
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: 1, replica: 9
=====================================
Write number: 169
Temperature: 0.900000
Total energy: -587.133686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.133686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.303507 (E_RNA)
where:
Base-Base interactions energy: -423.229
where: short stacking energy: -170.788
Base-Backbone interact. energy: -0.631
local terms energy: -163.444207
where:
bonds (distance) C4'-P energy: -30.040
bonds (distance) P-C4' energy: -27.554
flat angles C4'-P-C4' energy: -31.643
flat angles P-C4'-P energy: -24.852
tors. eta vs tors. theta energy: -49.354
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 169
Temperature: 0.950000
Total energy: -581.718353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.718353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.178993 (E_RNA)
where:
Base-Base interactions energy: -416.320
where: short stacking energy: -171.253
Base-Backbone interact. energy: -0.000
local terms energy: -165.858811
where:
bonds (distance) C4'-P energy: -27.014
bonds (distance) P-C4' energy: -31.356
flat angles C4'-P-C4' energy: -32.479
flat angles P-C4'-P energy: -26.291
tors. eta vs tors. theta energy: -48.719
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: 3, replica: 3
=====================================
Write number: 169
Temperature: 1.000000
Total energy: -583.748399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.748399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.807504 (E_RNA)
where:
Base-Base interactions energy: -421.267
where: short stacking energy: -166.988
Base-Backbone interact. energy: -0.060
local terms energy: -162.481412
where:
bonds (distance) C4'-P energy: -27.616
bonds (distance) P-C4' energy: -27.592
flat angles C4'-P-C4' energy: -31.662
flat angles P-C4'-P energy: -26.292
tors. eta vs tors. theta energy: -49.320
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: 7
=====================================
Write number: 169
Temperature: 1.050000
Total energy: -552.698370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.698370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.881370 (E_RNA)
where:
Base-Base interactions energy: -404.698
where: short stacking energy: -156.700
Base-Backbone interact. energy: -0.004
local terms energy: -148.179436
where:
bonds (distance) C4'-P energy: -26.049
bonds (distance) P-C4' energy: -30.338
flat angles C4'-P-C4' energy: -29.129
flat angles P-C4'-P energy: -19.333
tors. eta vs tors. theta energy: -43.330
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: 6
=====================================
Write number: 169
Temperature: 1.100000
Total energy: -565.894525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.894525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.210530 (E_RNA)
where:
Base-Base interactions energy: -411.632
where: short stacking energy: -162.444
Base-Backbone interact. energy: -0.002
local terms energy: -154.576496
where:
bonds (distance) C4'-P energy: -29.831
bonds (distance) P-C4' energy: -29.213
flat angles C4'-P-C4' energy: -30.320
flat angles P-C4'-P energy: -19.936
tors. eta vs tors. theta energy: -45.277
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 169
Temperature: 1.150000
Total energy: -540.788503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.788503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.177730 (E_RNA)
where:
Base-Base interactions energy: -398.519
where: short stacking energy: -150.890
Base-Backbone interact. energy: -0.001
local terms energy: -142.969614
where:
bonds (distance) C4'-P energy: -27.043
bonds (distance) P-C4' energy: -26.896
flat angles C4'-P-C4' energy: -27.079
flat angles P-C4'-P energy: -18.803
tors. eta vs tors. theta energy: -43.149
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 169
Temperature: 1.200000
Total energy: -543.906365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.906365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.193910 (E_RNA)
where:
Base-Base interactions energy: -406.433
where: short stacking energy: -155.912
Base-Backbone interact. energy: 2.460
local terms energy: -140.220654
where:
bonds (distance) C4'-P energy: -17.100
bonds (distance) P-C4' energy: -28.681
flat angles C4'-P-C4' energy: -30.002
flat angles P-C4'-P energy: -16.726
tors. eta vs tors. theta energy: -47.712
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: 1
=====================================
Write number: 169
Temperature: 1.250000
Total energy: -533.835788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.835788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.056810 (E_RNA)
where:
Base-Base interactions energy: -400.686
where: short stacking energy: -153.586
Base-Backbone interact. energy: -0.209
local terms energy: -136.330744
where:
bonds (distance) C4'-P energy: -20.557
bonds (distance) P-C4' energy: -25.740
flat angles C4'-P-C4' energy: -25.524
flat angles P-C4'-P energy: -19.950
tors. eta vs tors. theta energy: -44.559
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.169 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 169
Temperature: 1.300000
Total energy: -410.445194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.445194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.873650 (E_RNA)
where:
Base-Base interactions energy: -310.400
where: short stacking energy: -105.232
Base-Backbone interact. energy: 3.180
local terms energy: -103.653459
where:
bonds (distance) C4'-P energy: -24.102
bonds (distance) P-C4' energy: -15.204
flat angles C4'-P-C4' energy: -30.733
flat angles P-C4'-P energy: -8.791
tors. eta vs tors. theta energy: -24.823
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 169
Temperature: 1.350000
Total energy: -521.777587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.777587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.134480 (E_RNA)
where:
Base-Base interactions energy: -384.674
where: short stacking energy: -144.592
Base-Backbone interact. energy: -0.046
local terms energy: -137.414321
where:
bonds (distance) C4'-P energy: -25.581
bonds (distance) P-C4' energy: -20.445
flat angles C4'-P-C4' energy: -26.447
flat angles P-C4'-P energy: -23.656
tors. eta vs tors. theta energy: -41.285
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 170
Temperature: 0.900000
Total energy: -595.848995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.848995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.982558 (E_RNA)
where:
Base-Base interactions energy: -428.765
where: short stacking energy: -169.285
Base-Backbone interact. energy: -0.003
local terms energy: -167.214105
where:
bonds (distance) C4'-P energy: -25.878
bonds (distance) P-C4' energy: -31.062
flat angles C4'-P-C4' energy: -34.615
flat angles P-C4'-P energy: -25.589
tors. eta vs tors. theta energy: -50.071
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 170
Temperature: 0.950000
Total energy: -589.311245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.311245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.623499 (E_RNA)
where:
Base-Base interactions energy: -424.897
where: short stacking energy: -171.657
Base-Backbone interact. energy: -0.002
local terms energy: -164.724197
where:
bonds (distance) C4'-P energy: -30.781
bonds (distance) P-C4' energy: -27.464
flat angles C4'-P-C4' energy: -30.413
flat angles P-C4'-P energy: -24.027
tors. eta vs tors. theta energy: -52.039
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: 7
=====================================
Write number: 170
Temperature: 1.000000
Total energy: -567.053677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.053677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.295376 (E_RNA)
where:
Base-Base interactions energy: -416.078
where: short stacking energy: -160.092
Base-Backbone interact. energy: -0.002
local terms energy: -151.215270
where:
bonds (distance) C4'-P energy: -28.388
bonds (distance) P-C4' energy: -26.940
flat angles C4'-P-C4' energy: -25.292
flat angles P-C4'-P energy: -22.813
tors. eta vs tors. theta energy: -47.781
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: 3
=====================================
Write number: 170
Temperature: 1.050000
Total energy: -564.974244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.974244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.130811 (E_RNA)
where:
Base-Base interactions energy: -416.957
where: short stacking energy: -163.994
Base-Backbone interact. energy: -0.105
local terms energy: -148.069193
where:
bonds (distance) C4'-P energy: -26.566
bonds (distance) P-C4' energy: -22.003
flat angles C4'-P-C4' energy: -32.306
flat angles P-C4'-P energy: -23.575
tors. eta vs tors. theta energy: -43.619
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 170
Temperature: 1.100000
Total energy: -552.577926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.577926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.633330 (E_RNA)
where:
Base-Base interactions energy: -406.091
where: short stacking energy: -159.153
Base-Backbone interact. energy: -0.007
local terms energy: -146.534938
where:
bonds (distance) C4'-P energy: -27.162
bonds (distance) P-C4' energy: -23.686
flat angles C4'-P-C4' energy: -28.405
flat angles P-C4'-P energy: -21.540
tors. eta vs tors. theta energy: -45.742
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 170
Temperature: 1.150000
Total energy: -577.843675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.843675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.129939 (E_RNA)
where:
Base-Base interactions energy: -419.425
where: short stacking energy: -172.175
Base-Backbone interact. energy: -0.051
local terms energy: -158.654895
where:
bonds (distance) C4'-P energy: -25.557
bonds (distance) P-C4' energy: -26.495
flat angles C4'-P-C4' energy: -31.753
flat angles P-C4'-P energy: -28.246
tors. eta vs tors. theta energy: -46.604
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: 7, replica: 2
=====================================
Write number: 170
Temperature: 1.200000
Total energy: -547.896898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.896898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.349125 (E_RNA)
where:
Base-Base interactions energy: -401.166
where: short stacking energy: -151.285
Base-Backbone interact. energy: -0.001
local terms energy: -147.182067
where:
bonds (distance) C4'-P energy: -25.066
bonds (distance) P-C4' energy: -28.216
flat angles C4'-P-C4' energy: -29.939
flat angles P-C4'-P energy: -21.567
tors. eta vs tors. theta energy: -42.394
Dist. restrs. and SS energy: 0.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 170
Temperature: 1.250000
Total energy: -539.413218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.413218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.917521 (E_RNA)
where:
Base-Base interactions energy: -394.288
where: short stacking energy: -151.393
Base-Backbone interact. energy: -0.591
local terms energy: -145.038569
where:
bonds (distance) C4'-P energy: -31.071
bonds (distance) P-C4' energy: -24.526
flat angles C4'-P-C4' energy: -22.154
flat angles P-C4'-P energy: -21.176
tors. eta vs tors. theta energy: -46.111
Dist. restrs. and SS energy: 0.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 170
Temperature: 1.300000
Total energy: -521.590603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.590603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.909315 (E_RNA)
where:
Base-Base interactions energy: -391.639
where: short stacking energy: -155.259
Base-Backbone interact. energy: -0.115
local terms energy: -130.155926
where:
bonds (distance) C4'-P energy: -24.134
bonds (distance) P-C4' energy: -20.101
flat angles C4'-P-C4' energy: -24.151
flat angles P-C4'-P energy: -17.433
tors. eta vs tors. theta energy: -44.337
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: 10, replica: 8
=====================================
Write number: 170
Temperature: 1.350000
Total energy: -380.177466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.177466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.912400 (E_RNA)
where:
Base-Base interactions energy: -285.370
where: short stacking energy: -102.168
Base-Backbone interact. energy: 6.221
local terms energy: -103.763532
where:
bonds (distance) C4'-P energy: -18.662
bonds (distance) P-C4' energy: -14.129
flat angles C4'-P-C4' energy: -32.759
flat angles P-C4'-P energy: -14.556
tors. eta vs tors. theta energy: -23.658
Dist. restrs. and SS energy: 2.735 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 171
Temperature: 0.900000
Total energy: -590.295507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.295507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.526608 (E_RNA)
where:
Base-Base interactions energy: -426.346
where: short stacking energy: -169.762
Base-Backbone interact. energy: -0.195
local terms energy: -163.986468
where:
bonds (distance) C4'-P energy: -27.591
bonds (distance) P-C4' energy: -31.031
flat angles C4'-P-C4' energy: -33.073
flat angles P-C4'-P energy: -25.342
tors. eta vs tors. theta energy: -46.949
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: 7
=====================================
Write number: 171
Temperature: 0.950000
Total energy: -583.957046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.957046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.333492 (E_RNA)
where:
Base-Base interactions energy: -434.641
where: short stacking energy: -172.213
Base-Backbone interact. energy: -0.003
local terms energy: -149.689363
where:
bonds (distance) C4'-P energy: -22.046
bonds (distance) P-C4' energy: -24.880
flat angles C4'-P-C4' energy: -32.685
flat angles P-C4'-P energy: -23.117
tors. eta vs tors. theta energy: -46.962
Dist. restrs. and SS energy: 0.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 171
Temperature: 1.000000
Total energy: -577.993153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.993153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.278297 (E_RNA)
where:
Base-Base interactions energy: -428.930
where: short stacking energy: -174.031
Base-Backbone interact. energy: -0.001
local terms energy: -151.065691
where:
bonds (distance) C4'-P energy: -17.499
bonds (distance) P-C4' energy: -28.711
flat angles C4'-P-C4' energy: -30.662
flat angles P-C4'-P energy: -22.870
tors. eta vs tors. theta energy: -51.324
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.719 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 171
Temperature: 1.050000
Total energy: -547.412479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.412479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.638625 (E_RNA)
where:
Base-Base interactions energy: -406.249
where: short stacking energy: -153.947
Base-Backbone interact. energy: -1.129
local terms energy: -140.260863
where:
bonds (distance) C4'-P energy: -22.900
bonds (distance) P-C4' energy: -28.306
flat angles C4'-P-C4' energy: -23.519
flat angles P-C4'-P energy: -23.490
tors. eta vs tors. theta energy: -42.046
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: 5, replica: 3
=====================================
Write number: 171
Temperature: 1.100000
Total energy: -552.938510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.938510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.088024 (E_RNA)
where:
Base-Base interactions energy: -406.023
where: short stacking energy: -153.064
Base-Backbone interact. energy: -0.003
local terms energy: -147.062220
where:
bonds (distance) C4'-P energy: -25.518
bonds (distance) P-C4' energy: -26.729
flat angles C4'-P-C4' energy: -28.633
flat angles P-C4'-P energy: -20.616
tors. eta vs tors. theta energy: -45.567
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: 6
=====================================
Write number: 171
Temperature: 1.150000
Total energy: -537.157630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.157630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.492014 (E_RNA)
where:
Base-Base interactions energy: -391.748
where: short stacking energy: -155.822
Base-Backbone interact. energy: -0.008
local terms energy: -145.736289
where:
bonds (distance) C4'-P energy: -18.064
bonds (distance) P-C4' energy: -27.829
flat angles C4'-P-C4' energy: -30.475
flat angles P-C4'-P energy: -23.282
tors. eta vs tors. theta energy: -46.086
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: 2
=====================================
Write number: 171
Temperature: 1.200000
Total energy: -538.563720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.563720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.804099 (E_RNA)
where:
Base-Base interactions energy: -406.884
where: short stacking energy: -162.168
Base-Backbone interact. energy: -0.124
local terms energy: -131.796040
where:
bonds (distance) C4'-P energy: -16.875
bonds (distance) P-C4' energy: -15.785
flat angles C4'-P-C4' energy: -30.935
flat angles P-C4'-P energy: -19.887
tors. eta vs tors. theta energy: -48.314
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 171
Temperature: 1.250000
Total energy: -520.480866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.480866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.056373 (E_RNA)
where:
Base-Base interactions energy: -387.154
where: short stacking energy: -150.409
Base-Backbone interact. energy: -0.266
local terms energy: -133.849083
where:
bonds (distance) C4'-P energy: -25.178
bonds (distance) P-C4' energy: -27.041
flat angles C4'-P-C4' energy: -27.306
flat angles P-C4'-P energy: -14.561
tors. eta vs tors. theta energy: -39.762
Dist. restrs. and SS energy: 0.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 171
Temperature: 1.300000
Total energy: -535.106409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.106409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.337364 (E_RNA)
where:
Base-Base interactions energy: -397.816
where: short stacking energy: -159.056
Base-Backbone interact. energy: -0.001
local terms energy: -137.520854
where:
bonds (distance) C4'-P energy: -22.176
bonds (distance) P-C4' energy: -18.852
flat angles C4'-P-C4' energy: -29.015
flat angles P-C4'-P energy: -20.942
tors. eta vs tors. theta energy: -46.536
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: 10, replica: 8
=====================================
Write number: 171
Temperature: 1.350000
Total energy: -376.351964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.351964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.664924 (E_RNA)
where:
Base-Base interactions energy: -268.341
where: short stacking energy: -100.731
Base-Backbone interact. energy: -0.709
local terms energy: -113.615104
where:
bonds (distance) C4'-P energy: -26.360
bonds (distance) P-C4' energy: -23.183
flat angles C4'-P-C4' energy: -27.508
flat angles P-C4'-P energy: -17.292
tors. eta vs tors. theta energy: -19.272
Dist. restrs. and SS energy: 6.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 172
Temperature: 0.900000
Total energy: -589.135747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.135747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.210988 (E_RNA)
where:
Base-Base interactions energy: -419.684
where: short stacking energy: -164.391
Base-Backbone interact. energy: -0.004
local terms energy: -169.522361
where:
bonds (distance) C4'-P energy: -28.569
bonds (distance) P-C4' energy: -32.595
flat angles C4'-P-C4' energy: -30.162
flat angles P-C4'-P energy: -28.865
tors. eta vs tors. theta energy: -49.331
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 172
Temperature: 0.950000
Total energy: -581.834929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.834929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.514416 (E_RNA)
where:
Base-Base interactions energy: -426.721
where: short stacking energy: -173.896
Base-Backbone interact. energy: -0.280
local terms energy: -155.512835
where:
bonds (distance) C4'-P energy: -28.925
bonds (distance) P-C4' energy: -26.582
flat angles C4'-P-C4' energy: -32.327
flat angles P-C4'-P energy: -21.266
tors. eta vs tors. theta energy: -46.412
Dist. restrs. and SS energy: 0.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 172
Temperature: 1.000000
Total energy: -572.871295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.871295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.944561 (E_RNA)
where:
Base-Base interactions energy: -410.559
where: short stacking energy: -161.316
Base-Backbone interact. energy: -0.590
local terms energy: -161.796210
where:
bonds (distance) C4'-P energy: -31.588
bonds (distance) P-C4' energy: -31.260
flat angles C4'-P-C4' energy: -28.374
flat angles P-C4'-P energy: -24.160
tors. eta vs tors. theta energy: -46.415
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 172
Temperature: 1.050000
Total energy: -572.849470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.849470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.040707 (E_RNA)
where:
Base-Base interactions energy: -408.545
where: short stacking energy: -162.567
Base-Backbone interact. energy: -0.041
local terms energy: -164.454485
where:
bonds (distance) C4'-P energy: -24.190
bonds (distance) P-C4' energy: -30.121
flat angles C4'-P-C4' energy: -31.763
flat angles P-C4'-P energy: -27.536
tors. eta vs tors. theta energy: -50.845
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: 5, replica: 6
=====================================
Write number: 172
Temperature: 1.100000
Total energy: -561.061455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.061455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.919998 (E_RNA)
where:
Base-Base interactions energy: -404.267
where: short stacking energy: -166.616
Base-Backbone interact. energy: -0.004
local terms energy: -157.648903
where:
bonds (distance) C4'-P energy: -28.953
bonds (distance) P-C4' energy: -30.582
flat angles C4'-P-C4' energy: -28.370
flat angles P-C4'-P energy: -25.024
tors. eta vs tors. theta energy: -44.720
Dist. restrs. and SS energy: 0.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 172
Temperature: 1.150000
Total energy: -557.239132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.239132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.500595 (E_RNA)
where:
Base-Base interactions energy: -407.773
where: short stacking energy: -162.346
Base-Backbone interact. energy: -0.085
local terms energy: -150.798090
where:
bonds (distance) C4'-P energy: -26.352
bonds (distance) P-C4' energy: -23.691
flat angles C4'-P-C4' energy: -31.550
flat angles P-C4'-P energy: -19.643
tors. eta vs tors. theta energy: -49.562
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.156 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 172
Temperature: 1.200000
Total energy: -545.413956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.413956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.977099 (E_RNA)
where:
Base-Base interactions energy: -406.017
where: short stacking energy: -161.966
Base-Backbone interact. energy: -0.498
local terms energy: -139.934631
where:
bonds (distance) C4'-P energy: -16.613
bonds (distance) P-C4' energy: -28.565
flat angles C4'-P-C4' energy: -26.835
flat angles P-C4'-P energy: -21.693
tors. eta vs tors. theta energy: -46.228
Dist. restrs. and SS energy: 0.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 172
Temperature: 1.250000
Total energy: -538.086346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.086346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.328955 (E_RNA)
where:
Base-Base interactions energy: -406.505
where: short stacking energy: -161.865
Base-Backbone interact. energy: -0.240
local terms energy: -136.425697
where:
bonds (distance) C4'-P energy: -22.186
bonds (distance) P-C4' energy: -21.329
flat angles C4'-P-C4' energy: -29.165
flat angles P-C4'-P energy: -12.795
tors. eta vs tors. theta energy: -50.950
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.841 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 172
Temperature: 1.300000
Total energy: -526.583399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.583399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.934722 (E_RNA)
where:
Base-Base interactions energy: -388.682
where: short stacking energy: -151.681
Base-Backbone interact. energy: -0.338
local terms energy: -137.915209
where:
bonds (distance) C4'-P energy: -15.466
bonds (distance) P-C4' energy: -26.541
flat angles C4'-P-C4' energy: -31.381
flat angles P-C4'-P energy: -19.902
tors. eta vs tors. theta energy: -44.624
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 172
Temperature: 1.350000
Total energy: -379.546754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.546754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.664884 (E_RNA)
where:
Base-Base interactions energy: -273.932
where: short stacking energy: -97.052
Base-Backbone interact. energy: -0.255
local terms energy: -110.477851
where:
bonds (distance) C4'-P energy: -19.894
bonds (distance) P-C4' energy: -28.428
flat angles C4'-P-C4' energy: -26.075
flat angles P-C4'-P energy: -14.769
tors. eta vs tors. theta energy: -21.312
Dist. restrs. and SS energy: 5.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 173
Temperature: 0.900000
Total energy: -593.837387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.837387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.544948 (E_RNA)
where:
Base-Base interactions energy: -424.586
where: short stacking energy: -173.788
Base-Backbone interact. energy: -0.003
local terms energy: -169.956428
where:
bonds (distance) C4'-P energy: -26.849
bonds (distance) P-C4' energy: -29.963
flat angles C4'-P-C4' energy: -34.147
flat angles P-C4'-P energy: -29.208
tors. eta vs tors. theta energy: -49.789
Dist. restrs. and SS energy: 0.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 173
Temperature: 0.950000
Total energy: -585.333189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.333189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.427903 (E_RNA)
where:
Base-Base interactions energy: -425.744
where: short stacking energy: -172.207
Base-Backbone interact. energy: -0.005
local terms energy: -160.510862
where:
bonds (distance) C4'-P energy: -30.992
bonds (distance) P-C4' energy: -23.870
flat angles C4'-P-C4' energy: -31.731
flat angles P-C4'-P energy: -22.750
tors. eta vs tors. theta energy: -51.168
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.832 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 173
Temperature: 1.000000
Total energy: -574.394638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.394638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.519208 (E_RNA)
where:
Base-Base interactions energy: -417.438
where: short stacking energy: -166.766
Base-Backbone interact. energy: -0.159
local terms energy: -156.921608
where:
bonds (distance) C4'-P energy: -29.226
bonds (distance) P-C4' energy: -29.680
flat angles C4'-P-C4' energy: -31.559
flat angles P-C4'-P energy: -18.920
tors. eta vs tors. theta energy: -47.537
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: 4, replica: 9
=====================================
Write number: 173
Temperature: 1.050000
Total energy: -572.812183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.812183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.369499 (E_RNA)
where:
Base-Base interactions energy: -416.906
where: short stacking energy: -171.859
Base-Backbone interact. energy: -0.012
local terms energy: -156.451067
where:
bonds (distance) C4'-P energy: -27.096
bonds (distance) P-C4' energy: -28.200
flat angles C4'-P-C4' energy: -32.652
flat angles P-C4'-P energy: -19.899
tors. eta vs tors. theta energy: -48.603
Dist. restrs. and SS energy: 0.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 173
Temperature: 1.100000
Total energy: -563.594092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.594092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.018352 (E_RNA)
where:
Base-Base interactions energy: -413.369
where: short stacking energy: -168.162
Base-Backbone interact. energy: -0.132
local terms energy: -150.516821
where:
bonds (distance) C4'-P energy: -22.640
bonds (distance) P-C4' energy: -23.498
flat angles C4'-P-C4' energy: -32.997
flat angles P-C4'-P energy: -22.803
tors. eta vs tors. theta energy: -48.578
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 173
Temperature: 1.150000
Total energy: -554.021577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.021577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.416581 (E_RNA)
where:
Base-Base interactions energy: -402.006
where: short stacking energy: -156.576
Base-Backbone interact. energy: -0.212
local terms energy: -152.198702
where:
bonds (distance) C4'-P energy: -24.239
bonds (distance) P-C4' energy: -28.189
flat angles C4'-P-C4' energy: -29.764
flat angles P-C4'-P energy: -20.632
tors. eta vs tors. theta energy: -49.374
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 173
Temperature: 1.200000
Total energy: -534.351034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.351034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.488334 (E_RNA)
where:
Base-Base interactions energy: -392.550
where: short stacking energy: -151.363
Base-Backbone interact. energy: 0.515
local terms energy: -142.454031
where:
bonds (distance) C4'-P energy: -22.743
bonds (distance) P-C4' energy: -28.401
flat angles C4'-P-C4' energy: -29.759
flat angles P-C4'-P energy: -19.644
tors. eta vs tors. theta energy: -41.907
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: 5
=====================================
Write number: 173
Temperature: 1.250000
Total energy: -535.343833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.343833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.536572 (E_RNA)
where:
Base-Base interactions energy: -393.625
where: short stacking energy: -158.890
Base-Backbone interact. energy: -0.049
local terms energy: -141.862374
where:
bonds (distance) C4'-P energy: -25.851
bonds (distance) P-C4' energy: -20.396
flat angles C4'-P-C4' energy: -30.939
flat angles P-C4'-P energy: -17.281
tors. eta vs tors. theta energy: -47.397
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 173
Temperature: 1.300000
Total energy: -521.153859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.153859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.424579 (E_RNA)
where:
Base-Base interactions energy: -381.786
where: short stacking energy: -142.399
Base-Backbone interact. energy: -0.000
local terms energy: -141.080671
where:
bonds (distance) C4'-P energy: -25.039
bonds (distance) P-C4' energy: -24.174
flat angles C4'-P-C4' energy: -30.564
flat angles P-C4'-P energy: -20.717
tors. eta vs tors. theta energy: -40.586
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.442 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 173
Temperature: 1.350000
Total energy: -339.288737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.288737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.636127 (E_RNA)
where:
Base-Base interactions energy: -252.661
where: short stacking energy: -94.089
Base-Backbone interact. energy: 1.502
local terms energy: -94.477146
where:
bonds (distance) C4'-P energy: -22.373
bonds (distance) P-C4' energy: -25.613
flat angles C4'-P-C4' energy: -15.660
flat angles P-C4'-P energy: -16.402
tors. eta vs tors. theta energy: -14.429
Dist. restrs. and SS energy: 6.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 174
Temperature: 0.900000
Total energy: -594.844798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.844798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.968238 (E_RNA)
where:
Base-Base interactions energy: -430.935
where: short stacking energy: -174.571
Base-Backbone interact. energy: -0.002
local terms energy: -164.563560
where:
bonds (distance) C4'-P energy: -28.947
bonds (distance) P-C4' energy: -21.128
flat angles C4'-P-C4' energy: -35.639
flat angles P-C4'-P energy: -25.347
tors. eta vs tors. theta energy: -53.502
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 174
Temperature: 0.950000
Total energy: -581.316262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.316262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.504272 (E_RNA)
where:
Base-Base interactions energy: -423.957
where: short stacking energy: -170.642
Base-Backbone interact. energy: -0.222
local terms energy: -157.325639
where:
bonds (distance) C4'-P energy: -26.565
bonds (distance) P-C4' energy: -23.409
flat angles C4'-P-C4' energy: -31.010
flat angles P-C4'-P energy: -25.466
tors. eta vs tors. theta energy: -50.875
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 174
Temperature: 1.000000
Total energy: -580.529078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.529078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.084487 (E_RNA)
where:
Base-Base interactions energy: -420.845
where: short stacking energy: -170.095
Base-Backbone interact. energy: -0.013
local terms energy: -160.226791
where:
bonds (distance) C4'-P energy: -28.596
bonds (distance) P-C4' energy: -26.575
flat angles C4'-P-C4' energy: -33.531
flat angles P-C4'-P energy: -22.954
tors. eta vs tors. theta energy: -48.570
Dist. restrs. and SS energy: 0.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 174
Temperature: 1.050000
Total energy: -565.338355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.338355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.711964 (E_RNA)
where:
Base-Base interactions energy: -419.348
where: short stacking energy: -168.027
Base-Backbone interact. energy: -0.323
local terms energy: -146.040612
where:
bonds (distance) C4'-P energy: -22.306
bonds (distance) P-C4' energy: -22.834
flat angles C4'-P-C4' energy: -30.775
flat angles P-C4'-P energy: -23.275
tors. eta vs tors. theta energy: -46.850
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: 5, replica: 6
=====================================
Write number: 174
Temperature: 1.100000
Total energy: -572.416801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.416801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.516766 (E_RNA)
where:
Base-Base interactions energy: -421.460
where: short stacking energy: -170.154
Base-Backbone interact. energy: -0.002
local terms energy: -151.054119
where:
bonds (distance) C4'-P energy: -25.592
bonds (distance) P-C4' energy: -28.675
flat angles C4'-P-C4' energy: -30.113
flat angles P-C4'-P energy: -20.509
tors. eta vs tors. theta energy: -46.165
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 174
Temperature: 1.150000
Total energy: -548.416167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.416167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.948830 (E_RNA)
where:
Base-Base interactions energy: -392.344
where: short stacking energy: -157.017
Base-Backbone interact. energy: -0.017
local terms energy: -157.193066
where:
bonds (distance) C4'-P energy: -26.903
bonds (distance) P-C4' energy: -27.351
flat angles C4'-P-C4' energy: -31.911
flat angles P-C4'-P energy: -22.572
tors. eta vs tors. theta energy: -48.456
Dist. restrs. and SS energy: 0.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 174
Temperature: 1.200000
Total energy: -534.394797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.394797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.804103 (E_RNA)
where:
Base-Base interactions energy: -393.252
where: short stacking energy: -152.144
Base-Backbone interact. energy: -0.069
local terms energy: -141.482928
where:
bonds (distance) C4'-P energy: -20.226
bonds (distance) P-C4' energy: -24.958
flat angles C4'-P-C4' energy: -32.320
flat angles P-C4'-P energy: -21.426
tors. eta vs tors. theta energy: -42.554
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: 3
=====================================
Write number: 174
Temperature: 1.250000
Total energy: -535.612779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.612779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.884281 (E_RNA)
where:
Base-Base interactions energy: -388.640
where: short stacking energy: -147.688
Base-Backbone interact. energy: -0.001
local terms energy: -147.283122
where:
bonds (distance) C4'-P energy: -24.074
bonds (distance) P-C4' energy: -27.935
flat angles C4'-P-C4' energy: -27.399
flat angles P-C4'-P energy: -22.227
tors. eta vs tors. theta energy: -45.649
Dist. restrs. and SS energy: 0.272 (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: 174
Temperature: 1.300000
Total energy: -533.254920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.254920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.880951 (E_RNA)
where:
Base-Base interactions energy: -395.728
where: short stacking energy: -154.766
Base-Backbone interact. energy: -0.005
local terms energy: -138.576713
where:
bonds (distance) C4'-P energy: -26.874
bonds (distance) P-C4' energy: -22.945
flat angles C4'-P-C4' energy: -27.900
flat angles P-C4'-P energy: -20.860
tors. eta vs tors. theta energy: -39.999
Dist. restrs. and SS energy: 0.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 174
Temperature: 1.350000
Total energy: -320.653274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.653274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.727778 (E_RNA)
where:
Base-Base interactions energy: -239.089
where: short stacking energy: -94.616
Base-Backbone interact. energy: 0.881
local terms energy: -95.519937
where:
bonds (distance) C4'-P energy: -22.737
bonds (distance) P-C4' energy: -28.509
flat angles C4'-P-C4' energy: -13.325
flat angles P-C4'-P energy: -12.441
tors. eta vs tors. theta energy: -18.508
Dist. restrs. and SS energy: 13.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 175
Temperature: 0.900000
Total energy: -586.997159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.997159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.203701 (E_RNA)
where:
Base-Base interactions energy: -423.643
where: short stacking energy: -165.525
Base-Backbone interact. energy: -0.003
local terms energy: -163.930925
where:
bonds (distance) C4'-P energy: -25.398
bonds (distance) P-C4' energy: -28.311
flat angles C4'-P-C4' energy: -32.631
flat angles P-C4'-P energy: -27.311
tors. eta vs tors. theta energy: -50.280
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 175
Temperature: 0.950000
Total energy: -580.648163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.648163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.711257 (E_RNA)
where:
Base-Base interactions energy: -428.686
where: short stacking energy: -169.769
Base-Backbone interact. energy: -0.422
local terms energy: -151.603941
where:
bonds (distance) C4'-P energy: -29.543
bonds (distance) P-C4' energy: -28.382
flat angles C4'-P-C4' energy: -28.687
flat angles P-C4'-P energy: -16.944
tors. eta vs tors. theta energy: -48.048
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 175
Temperature: 1.000000
Total energy: -574.701620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.701620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.163641 (E_RNA)
where:
Base-Base interactions energy: -413.149
where: short stacking energy: -166.569
Base-Backbone interact. energy: -0.423
local terms energy: -161.592134
where:
bonds (distance) C4'-P energy: -28.272
bonds (distance) P-C4' energy: -29.050
flat angles C4'-P-C4' energy: -29.632
flat angles P-C4'-P energy: -27.188
tors. eta vs tors. theta energy: -47.449
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: 4, replica: 4
=====================================
Write number: 175
Temperature: 1.050000
Total energy: -571.286937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.286937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.502345 (E_RNA)
where:
Base-Base interactions energy: -415.150
where: short stacking energy: -167.662
Base-Backbone interact. energy: -0.001
local terms energy: -156.351154
where:
bonds (distance) C4'-P energy: -21.402
bonds (distance) P-C4' energy: -28.212
flat angles C4'-P-C4' energy: -32.390
flat angles P-C4'-P energy: -24.793
tors. eta vs tors. theta energy: -49.554
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: 175
Temperature: 1.100000
Total energy: -557.406520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.406520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.775518 (E_RNA)
where:
Base-Base interactions energy: -404.866
where: short stacking energy: -159.843
Base-Backbone interact. energy: -0.022
local terms energy: -152.887032
where:
bonds (distance) C4'-P energy: -26.334
bonds (distance) P-C4' energy: -27.457
flat angles C4'-P-C4' energy: -31.212
flat angles P-C4'-P energy: -18.635
tors. eta vs tors. theta energy: -49.249
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: 1
=====================================
Write number: 175
Temperature: 1.150000
Total energy: -555.748951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.748951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.999570 (E_RNA)
where:
Base-Base interactions energy: -406.403
where: short stacking energy: -163.414
Base-Backbone interact. energy: -0.001
local terms energy: -149.595710
where:
bonds (distance) C4'-P energy: -21.056
bonds (distance) P-C4' energy: -24.914
flat angles C4'-P-C4' energy: -30.786
flat angles P-C4'-P energy: -23.202
tors. eta vs tors. theta energy: -49.638
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: 7, replica: 5
=====================================
Write number: 175
Temperature: 1.200000
Total energy: -526.103901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.103901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.528206 (E_RNA)
where:
Base-Base interactions energy: -380.423
where: short stacking energy: -140.437
Base-Backbone interact. energy: -0.060
local terms energy: -146.045083
where:
bonds (distance) C4'-P energy: -27.741
bonds (distance) P-C4' energy: -24.019
flat angles C4'-P-C4' energy: -31.125
flat angles P-C4'-P energy: -20.111
tors. eta vs tors. theta energy: -43.049
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 175
Temperature: 1.250000
Total energy: -544.399476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.399476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.722903 (E_RNA)
where:
Base-Base interactions energy: -403.013
where: short stacking energy: -157.886
Base-Backbone interact. energy: -0.012
local terms energy: -141.697984
where:
bonds (distance) C4'-P energy: -16.919
bonds (distance) P-C4' energy: -22.720
flat angles C4'-P-C4' energy: -31.244
flat angles P-C4'-P energy: -23.927
tors. eta vs tors. theta energy: -46.887
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: 2
=====================================
Write number: 175
Temperature: 1.300000
Total energy: -527.876258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.876258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.151817 (E_RNA)
where:
Base-Base interactions energy: -384.239
where: short stacking energy: -156.424
Base-Backbone interact. energy: -0.752
local terms energy: -143.160449
where:
bonds (distance) C4'-P energy: -22.148
bonds (distance) P-C4' energy: -23.791
flat angles C4'-P-C4' energy: -29.472
flat angles P-C4'-P energy: -20.817
tors. eta vs tors. theta energy: -46.933
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 175
Temperature: 1.350000
Total energy: -310.752681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.752681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.976069 (E_RNA)
where:
Base-Base interactions energy: -226.704
where: short stacking energy: -79.868
Base-Backbone interact. energy: 0.160
local terms energy: -96.431819
where:
bonds (distance) C4'-P energy: -19.581
bonds (distance) P-C4' energy: -31.329
flat angles C4'-P-C4' energy: -18.123
flat angles P-C4'-P energy: -13.964
tors. eta vs tors. theta energy: -13.434
Dist. restrs. and SS energy: 12.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 176
Temperature: 0.900000
Total energy: -589.739070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.739070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.784725 (E_RNA)
where:
Base-Base interactions energy: -428.902
where: short stacking energy: -168.814
Base-Backbone interact. energy: -0.079
local terms energy: -160.803901
where:
bonds (distance) C4'-P energy: -28.873
bonds (distance) P-C4' energy: -23.889
flat angles C4'-P-C4' energy: -33.042
flat angles P-C4'-P energy: -24.524
tors. eta vs tors. theta energy: -50.476
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 176
Temperature: 0.950000
Total energy: -574.574088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.574088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.839417 (E_RNA)
where:
Base-Base interactions energy: -417.928
where: short stacking energy: -162.304
Base-Backbone interact. energy: -0.042
local terms energy: -158.987717
where:
bonds (distance) C4'-P energy: -30.914
bonds (distance) P-C4' energy: -24.873
flat angles C4'-P-C4' energy: -29.935
flat angles P-C4'-P energy: -23.909
tors. eta vs tors. theta energy: -49.357
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.118 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 176
Temperature: 1.000000
Total energy: -587.044640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.044640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.186823 (E_RNA)
where:
Base-Base interactions energy: -423.836
where: short stacking energy: -165.435
Base-Backbone interact. energy: -0.221
local terms energy: -163.129702
where:
bonds (distance) C4'-P energy: -24.545
bonds (distance) P-C4' energy: -32.191
flat angles C4'-P-C4' energy: -35.047
flat angles P-C4'-P energy: -23.707
tors. eta vs tors. theta energy: -47.639
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: 7
=====================================
Write number: 176
Temperature: 1.050000
Total energy: -575.816274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.816274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.137159 (E_RNA)
where:
Base-Base interactions energy: -417.402
where: short stacking energy: -166.278
Base-Backbone interact. energy: -0.019
local terms energy: -158.715462
where:
bonds (distance) C4'-P energy: -26.661
bonds (distance) P-C4' energy: -19.412
flat angles C4'-P-C4' energy: -34.716
flat angles P-C4'-P energy: -27.565
tors. eta vs tors. theta energy: -50.361
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: 6
=====================================
Write number: 176
Temperature: 1.100000
Total energy: -559.563246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.563246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.803038 (E_RNA)
where:
Base-Base interactions energy: -405.443
where: short stacking energy: -160.093
Base-Backbone interact. energy: -0.001
local terms energy: -154.359462
where:
bonds (distance) C4'-P energy: -24.087
bonds (distance) P-C4' energy: -31.734
flat angles C4'-P-C4' energy: -29.489
flat angles P-C4'-P energy: -22.456
tors. eta vs tors. theta energy: -46.593
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 176
Temperature: 1.150000
Total energy: -566.142153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.142153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.815519 (E_RNA)
where:
Base-Base interactions energy: -415.702
where: short stacking energy: -167.561
Base-Backbone interact. energy: -0.003
local terms energy: -152.068964
where:
bonds (distance) C4'-P energy: -20.040
bonds (distance) P-C4' energy: -23.278
flat angles C4'-P-C4' energy: -33.153
flat angles P-C4'-P energy: -22.601
tors. eta vs tors. theta energy: -52.997
Dist. restrs. and SS energy: 0.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.959 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 176
Temperature: 1.200000
Total energy: -538.258725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.258725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.415893 (E_RNA)
where:
Base-Base interactions energy: -389.207
where: short stacking energy: -150.218
Base-Backbone interact. energy: -0.543
local terms energy: -148.665935
where:
bonds (distance) C4'-P energy: -26.919
bonds (distance) P-C4' energy: -24.213
flat angles C4'-P-C4' energy: -28.354
flat angles P-C4'-P energy: -25.146
tors. eta vs tors. theta energy: -44.034
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: 5
=====================================
Write number: 176
Temperature: 1.250000
Total energy: -537.077960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.077960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.318677 (E_RNA)
where:
Base-Base interactions energy: -392.404
where: short stacking energy: -150.990
Base-Backbone interact. energy: -0.297
local terms energy: -144.617448
where:
bonds (distance) C4'-P energy: -23.366
bonds (distance) P-C4' energy: -26.549
flat angles C4'-P-C4' energy: -31.418
flat angles P-C4'-P energy: -18.633
tors. eta vs tors. theta energy: -44.652
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: 2
=====================================
Write number: 176
Temperature: 1.300000
Total energy: -528.057448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.057448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.325725 (E_RNA)
where:
Base-Base interactions energy: -386.375
where: short stacking energy: -149.149
Base-Backbone interact. energy: 0.068
local terms energy: -142.018760
where:
bonds (distance) C4'-P energy: -24.314
bonds (distance) P-C4' energy: -25.797
flat angles C4'-P-C4' energy: -30.076
flat angles P-C4'-P energy: -18.745
tors. eta vs tors. theta energy: -43.087
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: 10, replica: 8
=====================================
Write number: 176
Temperature: 1.350000
Total energy: -347.566718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.566718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.410446 (E_RNA)
where:
Base-Base interactions energy: -251.801
where: short stacking energy: -81.320
Base-Backbone interact. energy: -0.387
local terms energy: -104.222606
where:
bonds (distance) C4'-P energy: -24.073
bonds (distance) P-C4' energy: -24.029
flat angles C4'-P-C4' energy: -26.040
flat angles P-C4'-P energy: -17.542
tors. eta vs tors. theta energy: -12.539
Dist. restrs. and SS energy: 8.844 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 177
Temperature: 0.900000
Total energy: -593.350611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.350611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.571390 (E_RNA)
where:
Base-Base interactions energy: -426.015
where: short stacking energy: -174.982
Base-Backbone interact. energy: -0.157
local terms energy: -167.399110
where:
bonds (distance) C4'-P energy: -26.406
bonds (distance) P-C4' energy: -31.173
flat angles C4'-P-C4' energy: -31.315
flat angles P-C4'-P energy: -27.885
tors. eta vs tors. theta energy: -50.619
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: 10
=====================================
Write number: 177
Temperature: 0.950000
Total energy: -586.713046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.713046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.927643 (E_RNA)
where:
Base-Base interactions energy: -431.162
where: short stacking energy: -170.173
Base-Backbone interact. energy: -0.092
local terms energy: -155.673678
where:
bonds (distance) C4'-P energy: -26.133
bonds (distance) P-C4' energy: -26.511
flat angles C4'-P-C4' energy: -32.210
flat angles P-C4'-P energy: -21.734
tors. eta vs tors. theta energy: -49.085
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: 3, replica: 4
=====================================
Write number: 177
Temperature: 1.000000
Total energy: -581.920076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.920076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.271921 (E_RNA)
where:
Base-Base interactions energy: -419.257
where: short stacking energy: -171.126
Base-Backbone interact. energy: -1.047
local terms energy: -161.967633
where:
bonds (distance) C4'-P energy: -25.815
bonds (distance) P-C4' energy: -25.454
flat angles C4'-P-C4' energy: -36.398
flat angles P-C4'-P energy: -26.322
tors. eta vs tors. theta energy: -47.979
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: 6
=====================================
Write number: 177
Temperature: 1.050000
Total energy: -561.349948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.349948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.463394 (E_RNA)
where:
Base-Base interactions energy: -416.450
where: short stacking energy: -168.113
Base-Backbone interact. energy: -0.241
local terms energy: -144.772187
where:
bonds (distance) C4'-P energy: -18.531
bonds (distance) P-C4' energy: -22.777
flat angles C4'-P-C4' energy: -30.570
flat angles P-C4'-P energy: -24.490
tors. eta vs tors. theta energy: -48.405
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: 7
=====================================
Write number: 177
Temperature: 1.100000
Total energy: -567.808553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.808553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.435542 (E_RNA)
where:
Base-Base interactions energy: -409.537
where: short stacking energy: -165.748
Base-Backbone interact. energy: -0.188
local terms energy: -158.710832
where:
bonds (distance) C4'-P energy: -27.949
bonds (distance) P-C4' energy: -26.858
flat angles C4'-P-C4' energy: -33.207
flat angles P-C4'-P energy: -22.115
tors. eta vs tors. theta energy: -48.581
Dist. restrs. and SS energy: 0.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 177
Temperature: 1.150000
Total energy: -542.177736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.177736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.261669 (E_RNA)
where:
Base-Base interactions energy: -390.104
where: short stacking energy: -145.064
Base-Backbone interact. energy: -0.110
local terms energy: -152.047851
where:
bonds (distance) C4'-P energy: -25.717
bonds (distance) P-C4' energy: -29.743
flat angles C4'-P-C4' energy: -30.811
flat angles P-C4'-P energy: -22.684
tors. eta vs tors. theta energy: -43.093
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 177
Temperature: 1.200000
Total energy: -541.760262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.760262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.366939 (E_RNA)
where:
Base-Base interactions energy: -403.725
where: short stacking energy: -156.080
Base-Backbone interact. energy: -0.019
local terms energy: -138.622441
where:
bonds (distance) C4'-P energy: -23.183
bonds (distance) P-C4' energy: -20.608
flat angles C4'-P-C4' energy: -26.760
flat angles P-C4'-P energy: -23.171
tors. eta vs tors. theta energy: -44.900
Dist. restrs. and SS energy: 0.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 177
Temperature: 1.250000
Total energy: -536.522287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.522287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.010685 (E_RNA)
where:
Base-Base interactions energy: -391.538
where: short stacking energy: -157.169
Base-Backbone interact. energy: -0.005
local terms energy: -145.467594
where:
bonds (distance) C4'-P energy: -32.100
bonds (distance) P-C4' energy: -20.541
flat angles C4'-P-C4' energy: -29.037
flat angles P-C4'-P energy: -17.497
tors. eta vs tors. theta energy: -46.293
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: 2
=====================================
Write number: 177
Temperature: 1.300000
Total energy: -513.452315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.452315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.939708 (E_RNA)
where:
Base-Base interactions energy: -380.140
where: short stacking energy: -140.575
Base-Backbone interact. energy: -0.776
local terms energy: -133.023921
where:
bonds (distance) C4'-P energy: -21.123
bonds (distance) P-C4' energy: -31.015
flat angles C4'-P-C4' energy: -27.515
flat angles P-C4'-P energy: -10.907
tors. eta vs tors. theta energy: -42.464
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: 8
=====================================
Write number: 177
Temperature: 1.350000
Total energy: -372.701456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.701456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.691329 (E_RNA)
where:
Base-Base interactions energy: -281.036
where: short stacking energy: -103.502
Base-Backbone interact. energy: 0.420
local terms energy: -97.075634
where:
bonds (distance) C4'-P energy: -22.126
bonds (distance) P-C4' energy: -23.658
flat angles C4'-P-C4' energy: -19.901
flat angles P-C4'-P energy: -11.223
tors. eta vs tors. theta energy: -20.167
Dist. restrs. and SS energy: 4.990 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 178
Temperature: 0.900000
Total energy: -592.233561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.233561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.273822 (E_RNA)
where:
Base-Base interactions energy: -430.640
where: short stacking energy: -171.557
Base-Backbone interact. energy: -0.051
local terms energy: -161.582537
where:
bonds (distance) C4'-P energy: -28.113
bonds (distance) P-C4' energy: -27.506
flat angles C4'-P-C4' energy: -31.548
flat angles P-C4'-P energy: -25.980
tors. eta vs tors. theta energy: -48.436
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: 10
=====================================
Write number: 178
Temperature: 0.950000
Total energy: -589.945844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.945844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.989294 (E_RNA)
where:
Base-Base interactions energy: -431.656
where: short stacking energy: -176.546
Base-Backbone interact. energy: -0.008
local terms energy: -158.325466
where:
bonds (distance) C4'-P energy: -26.944
bonds (distance) P-C4' energy: -29.265
flat angles C4'-P-C4' energy: -31.514
flat angles P-C4'-P energy: -21.955
tors. eta vs tors. theta energy: -48.648
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: 3, replica: 4
=====================================
Write number: 178
Temperature: 1.000000
Total energy: -579.603154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.603154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.787831 (E_RNA)
where:
Base-Base interactions energy: -416.710
where: short stacking energy: -169.434
Base-Backbone interact. energy: -0.006
local terms energy: -163.071757
where:
bonds (distance) C4'-P energy: -26.016
bonds (distance) P-C4' energy: -29.515
flat angles C4'-P-C4' energy: -32.330
flat angles P-C4'-P energy: -25.023
tors. eta vs tors. theta energy: -50.187
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: 6
=====================================
Write number: 178
Temperature: 1.050000
Total energy: -555.562727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.562727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.630211 (E_RNA)
where:
Base-Base interactions energy: -411.637
where: short stacking energy: -164.164
Base-Backbone interact. energy: -0.254
local terms energy: -143.739523
where:
bonds (distance) C4'-P energy: -22.890
bonds (distance) P-C4' energy: -24.832
flat angles C4'-P-C4' energy: -30.794
flat angles P-C4'-P energy: -18.964
tors. eta vs tors. theta energy: -46.260
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 178
Temperature: 1.100000
Total energy: -555.237023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.237023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.675050 (E_RNA)
where:
Base-Base interactions energy: -402.613
where: short stacking energy: -157.706
Base-Backbone interact. energy: -0.005
local terms energy: -153.056773
where:
bonds (distance) C4'-P energy: -22.450
bonds (distance) P-C4' energy: -31.361
flat angles C4'-P-C4' energy: -29.329
flat angles P-C4'-P energy: -24.474
tors. eta vs tors. theta energy: -45.443
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 178
Temperature: 1.150000
Total energy: -545.924612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.924612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.332337 (E_RNA)
where:
Base-Base interactions energy: -396.633
where: short stacking energy: -158.460
Base-Backbone interact. energy: -0.077
local terms energy: -149.621870
where:
bonds (distance) C4'-P energy: -26.275
bonds (distance) P-C4' energy: -26.171
flat angles C4'-P-C4' energy: -31.666
flat angles P-C4'-P energy: -22.802
tors. eta vs tors. theta energy: -42.708
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: 5
=====================================
Write number: 178
Temperature: 1.200000
Total energy: -533.652127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.652127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.927087 (E_RNA)
where:
Base-Base interactions energy: -395.687
where: short stacking energy: -155.695
Base-Backbone interact. energy: -0.013
local terms energy: -138.226969
where:
bonds (distance) C4'-P energy: -17.123
bonds (distance) P-C4' energy: -23.273
flat angles C4'-P-C4' energy: -32.121
flat angles P-C4'-P energy: -19.733
tors. eta vs tors. theta energy: -45.976
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: 8, replica: 1
=====================================
Write number: 178
Temperature: 1.250000
Total energy: -539.517528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.517528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.746692 (E_RNA)
where:
Base-Base interactions energy: -404.046
where: short stacking energy: -156.363
Base-Backbone interact. energy: -0.006
local terms energy: -135.694148
where:
bonds (distance) C4'-P energy: -21.648
bonds (distance) P-C4' energy: -23.996
flat angles C4'-P-C4' energy: -28.431
flat angles P-C4'-P energy: -17.909
tors. eta vs tors. theta energy: -43.710
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 178
Temperature: 1.300000
Total energy: -520.886090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.886090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.524153 (E_RNA)
where:
Base-Base interactions energy: -385.019
where: short stacking energy: -148.508
Base-Backbone interact. energy: -0.075
local terms energy: -136.429600
where:
bonds (distance) C4'-P energy: -19.826
bonds (distance) P-C4' energy: -25.243
flat angles C4'-P-C4' energy: -29.217
flat angles P-C4'-P energy: -18.690
tors. eta vs tors. theta energy: -43.453
Dist. restrs. and SS energy: 0.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 178
Temperature: 1.350000
Total energy: -368.440903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.440903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.778694 (E_RNA)
where:
Base-Base interactions energy: -267.025
where: short stacking energy: -104.123
Base-Backbone interact. energy: -0.343
local terms energy: -106.410238
where:
bonds (distance) C4'-P energy: -17.672
bonds (distance) P-C4' energy: -28.839
flat angles C4'-P-C4' energy: -22.940
flat angles P-C4'-P energy: -12.043
tors. eta vs tors. theta energy: -24.916
Dist. restrs. and SS energy: 5.338 (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: 9
=====================================
Write number: 179
Temperature: 0.900000
Total energy: -593.278149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.278149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.298551 (E_RNA)
where:
Base-Base interactions energy: -426.253
where: short stacking energy: -171.574
Base-Backbone interact. energy: -0.004
local terms energy: -167.222767
where:
bonds (distance) C4'-P energy: -30.364
bonds (distance) P-C4' energy: -30.073
flat angles C4'-P-C4' energy: -34.828
flat angles P-C4'-P energy: -23.027
tors. eta vs tors. theta energy: -48.930
Dist. restrs. and SS energy: 0.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 179
Temperature: 0.950000
Total energy: -597.685032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.685032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.783406 (E_RNA)
where:
Base-Base interactions energy: -427.603
where: short stacking energy: -171.585
Base-Backbone interact. energy: -0.000
local terms energy: -170.180130
where:
bonds (distance) C4'-P energy: -24.141
bonds (distance) P-C4' energy: -32.091
flat angles C4'-P-C4' energy: -35.841
flat angles P-C4'-P energy: -25.164
tors. eta vs tors. theta energy: -52.943
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 179
Temperature: 1.000000
Total energy: -568.757516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.757516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.875090 (E_RNA)
where:
Base-Base interactions energy: -411.130
where: short stacking energy: -162.196
Base-Backbone interact. energy: -0.035
local terms energy: -157.813933
where:
bonds (distance) C4'-P energy: -29.661
bonds (distance) P-C4' energy: -26.867
flat angles C4'-P-C4' energy: -30.232
flat angles P-C4'-P energy: -25.866
tors. eta vs tors. theta energy: -45.187
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 179
Temperature: 1.050000
Total energy: -572.886813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.886813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.236039 (E_RNA)
where:
Base-Base interactions energy: -416.494
where: short stacking energy: -164.552
Base-Backbone interact. energy: -0.003
local terms energy: -156.739119
where:
bonds (distance) C4'-P energy: -30.048
bonds (distance) P-C4' energy: -23.058
flat angles C4'-P-C4' energy: -31.286
flat angles P-C4'-P energy: -19.050
tors. eta vs tors. theta energy: -53.296
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: 6
=====================================
Write number: 179
Temperature: 1.100000
Total energy: -555.091697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.091697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.477654 (E_RNA)
where:
Base-Base interactions energy: -401.839
where: short stacking energy: -159.228
Base-Backbone interact. energy: -0.000
local terms energy: -153.637723
where:
bonds (distance) C4'-P energy: -23.488
bonds (distance) P-C4' energy: -29.433
flat angles C4'-P-C4' energy: -31.907
flat angles P-C4'-P energy: -21.939
tors. eta vs tors. theta energy: -46.871
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: 5
=====================================
Write number: 179
Temperature: 1.150000
Total energy: -549.934213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.934213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.334580 (E_RNA)
where:
Base-Base interactions energy: -400.781
where: short stacking energy: -160.978
Base-Backbone interact. energy: -0.010
local terms energy: -149.543571
where:
bonds (distance) C4'-P energy: -17.792
bonds (distance) P-C4' energy: -28.676
flat angles C4'-P-C4' energy: -33.572
flat angles P-C4'-P energy: -21.287
tors. eta vs tors. theta energy: -48.217
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: 179
Temperature: 1.200000
Total energy: -542.597055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.597055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.068943 (E_RNA)
where:
Base-Base interactions energy: -398.415
where: short stacking energy: -158.905
Base-Backbone interact. energy: -0.002
local terms energy: -144.728235
where:
bonds (distance) C4'-P energy: -25.083
bonds (distance) P-C4' energy: -20.911
flat angles C4'-P-C4' energy: -29.724
flat angles P-C4'-P energy: -20.922
tors. eta vs tors. theta energy: -48.089
Dist. restrs. and SS energy: 0.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 179
Temperature: 1.250000
Total energy: -543.573971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.573971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.788555 (E_RNA)
where:
Base-Base interactions energy: -394.279
where: short stacking energy: -156.245
Base-Backbone interact. energy: -0.000
local terms energy: -149.508897
where:
bonds (distance) C4'-P energy: -28.959
bonds (distance) P-C4' energy: -23.373
flat angles C4'-P-C4' energy: -28.416
flat angles P-C4'-P energy: -20.669
tors. eta vs tors. theta energy: -48.092
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 179
Temperature: 1.300000
Total energy: -528.730855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.730855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.016108 (E_RNA)
where:
Base-Base interactions energy: -391.737
where: short stacking energy: -151.901
Base-Backbone interact. energy: -0.141
local terms energy: -137.138933
where:
bonds (distance) C4'-P energy: -12.422
bonds (distance) P-C4' energy: -31.161
flat angles C4'-P-C4' energy: -29.805
flat angles P-C4'-P energy: -17.403
tors. eta vs tors. theta energy: -46.348
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: 10, replica: 8
=====================================
Write number: 179
Temperature: 1.350000
Total energy: -372.643669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.643669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.478832 (E_RNA)
where:
Base-Base interactions energy: -277.468
where: short stacking energy: -89.316
Base-Backbone interact. energy: -0.817
local terms energy: -96.545120
where:
bonds (distance) C4'-P energy: -17.567
bonds (distance) P-C4' energy: -30.470
flat angles C4'-P-C4' energy: -18.105
flat angles P-C4'-P energy: -10.712
tors. eta vs tors. theta energy: -19.691
Dist. restrs. and SS energy: 1.835 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 180
Temperature: 0.900000
Total energy: -587.485882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.485882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.691193 (E_RNA)
where:
Base-Base interactions energy: -421.999
where: short stacking energy: -165.449
Base-Backbone interact. energy: -0.131
local terms energy: -165.561773
where:
bonds (distance) C4'-P energy: -27.370
bonds (distance) P-C4' energy: -33.853
flat angles C4'-P-C4' energy: -32.918
flat angles P-C4'-P energy: -24.251
tors. eta vs tors. theta energy: -47.170
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 180
Temperature: 0.950000
Total energy: -588.662444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.662444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.100923 (E_RNA)
where:
Base-Base interactions energy: -430.347
where: short stacking energy: -172.802
Base-Backbone interact. energy: -0.004
local terms energy: -159.935489
where:
bonds (distance) C4'-P energy: -26.438
bonds (distance) P-C4' energy: -29.030
flat angles C4'-P-C4' energy: -32.567
flat angles P-C4'-P energy: -25.504
tors. eta vs tors. theta energy: -46.396
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.186 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 180
Temperature: 1.000000
Total energy: -577.544180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.544180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.752256 (E_RNA)
where:
Base-Base interactions energy: -407.787
where: short stacking energy: -163.600
Base-Backbone interact. energy: -0.005
local terms energy: -169.960603
where:
bonds (distance) C4'-P energy: -30.777
bonds (distance) P-C4' energy: -31.559
flat angles C4'-P-C4' energy: -34.089
flat angles P-C4'-P energy: -24.999
tors. eta vs tors. theta energy: -48.537
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: 10
=====================================
Write number: 180
Temperature: 1.050000
Total energy: -576.241577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.241577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.486252 (E_RNA)
where:
Base-Base interactions energy: -414.785
where: short stacking energy: -161.936
Base-Backbone interact. energy: -0.072
local terms energy: -162.948323
where:
bonds (distance) C4'-P energy: -30.119
bonds (distance) P-C4' energy: -29.364
flat angles C4'-P-C4' energy: -34.096
flat angles P-C4'-P energy: -20.630
tors. eta vs tors. theta energy: -48.739
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.319 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 180
Temperature: 1.100000
Total energy: -554.543724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.543724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.007168 (E_RNA)
where:
Base-Base interactions energy: -403.783
where: short stacking energy: -164.395
Base-Backbone interact. energy: -0.140
local terms energy: -151.083496
where:
bonds (distance) C4'-P energy: -27.199
bonds (distance) P-C4' energy: -23.218
flat angles C4'-P-C4' energy: -29.734
flat angles P-C4'-P energy: -22.785
tors. eta vs tors. theta energy: -48.148
Dist. restrs. and SS energy: 0.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 180
Temperature: 1.150000
Total energy: -547.291288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.291288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.335851 (E_RNA)
where:
Base-Base interactions energy: -399.412
where: short stacking energy: -158.630
Base-Backbone interact. energy: -0.080
local terms energy: -147.843630
where:
bonds (distance) C4'-P energy: -24.612
bonds (distance) P-C4' energy: -26.891
flat angles C4'-P-C4' energy: -27.700
flat angles P-C4'-P energy: -21.473
tors. eta vs tors. theta energy: -47.168
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: 7, replica: 1
=====================================
Write number: 180
Temperature: 1.200000
Total energy: -545.097552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.097552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.385053 (E_RNA)
where:
Base-Base interactions energy: -408.937
where: short stacking energy: -161.167
Base-Backbone interact. energy: -0.149
local terms energy: -136.298734
where:
bonds (distance) C4'-P energy: -16.693
bonds (distance) P-C4' energy: -25.397
flat angles C4'-P-C4' energy: -31.595
flat angles P-C4'-P energy: -16.725
tors. eta vs tors. theta energy: -45.889
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: 3
=====================================
Write number: 180
Temperature: 1.250000
Total energy: -542.068998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.068998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.606991 (E_RNA)
where:
Base-Base interactions energy: -392.851
where: short stacking energy: -159.575
Base-Backbone interact. energy: -0.106
local terms energy: -149.649797
where:
bonds (distance) C4'-P energy: -25.995
bonds (distance) P-C4' energy: -28.695
flat angles C4'-P-C4' energy: -31.965
flat angles P-C4'-P energy: -18.488
tors. eta vs tors. theta energy: -44.507
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: 9, replica: 2
=====================================
Write number: 180
Temperature: 1.300000
Total energy: -516.252623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.252623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.763211 (E_RNA)
where:
Base-Base interactions energy: -389.894
where: short stacking energy: -144.942
Base-Backbone interact. energy: -0.095
local terms energy: -126.773912
where:
bonds (distance) C4'-P energy: -9.728
bonds (distance) P-C4' energy: -29.602
flat angles C4'-P-C4' energy: -22.916
flat angles P-C4'-P energy: -20.755
tors. eta vs tors. theta energy: -43.772
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: 8
=====================================
Write number: 180
Temperature: 1.350000
Total energy: -353.867343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.867343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.217181 (E_RNA)
where:
Base-Base interactions energy: -257.673
where: short stacking energy: -101.137
Base-Backbone interact. energy: -0.651
local terms energy: -109.354127
where:
bonds (distance) C4'-P energy: -15.835
bonds (distance) P-C4' energy: -23.707
flat angles C4'-P-C4' energy: -31.008
flat angles P-C4'-P energy: -15.720
tors. eta vs tors. theta energy: -23.084
Dist. restrs. and SS energy: 12.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.461 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 181
Temperature: 0.900000
Total energy: -583.290919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.290919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.384093 (E_RNA)
where:
Base-Base interactions energy: -422.856
where: short stacking energy: -167.007
Base-Backbone interact. energy: -0.014
local terms energy: -160.514685
where:
bonds (distance) C4'-P energy: -26.764
bonds (distance) P-C4' energy: -27.261
flat angles C4'-P-C4' energy: -34.178
flat angles P-C4'-P energy: -22.075
tors. eta vs tors. theta energy: -50.237
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: 7
=====================================
Write number: 181
Temperature: 0.950000
Total energy: -591.225518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.225518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.479867 (E_RNA)
where:
Base-Base interactions energy: -428.876
where: short stacking energy: -168.728
Base-Backbone interact. energy: -0.725
local terms energy: -161.879123
where:
bonds (distance) C4'-P energy: -26.985
bonds (distance) P-C4' energy: -29.436
flat angles C4'-P-C4' energy: -28.881
flat angles P-C4'-P energy: -25.517
tors. eta vs tors. theta energy: -51.059
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: 3, replica: 9
=====================================
Write number: 181
Temperature: 1.000000
Total energy: -584.662857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.662857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.901023 (E_RNA)
where:
Base-Base interactions energy: -424.204
where: short stacking energy: -173.405
Base-Backbone interact. energy: -0.001
local terms energy: -160.695856
where:
bonds (distance) C4'-P energy: -23.088
bonds (distance) P-C4' energy: -26.979
flat angles C4'-P-C4' energy: -33.775
flat angles P-C4'-P energy: -27.148
tors. eta vs tors. theta energy: -49.705
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: 6
=====================================
Write number: 181
Temperature: 1.050000
Total energy: -559.075529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.075529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.251088 (E_RNA)
where:
Base-Base interactions energy: -412.811
where: short stacking energy: -156.708
Base-Backbone interact. energy: 0.300
local terms energy: -146.740754
where:
bonds (distance) C4'-P energy: -26.994
bonds (distance) P-C4' energy: -24.603
flat angles C4'-P-C4' energy: -29.031
flat angles P-C4'-P energy: -21.962
tors. eta vs tors. theta energy: -44.151
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 181
Temperature: 1.100000
Total energy: -554.246149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.246149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.658677 (E_RNA)
where:
Base-Base interactions energy: -401.957
where: short stacking energy: -158.327
Base-Backbone interact. energy: -0.614
local terms energy: -152.088226
where:
bonds (distance) C4'-P energy: -28.669
bonds (distance) P-C4' energy: -24.318
flat angles C4'-P-C4' energy: -31.500
flat angles P-C4'-P energy: -24.684
tors. eta vs tors. theta energy: -42.916
Dist. restrs. and SS energy: 0.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 181
Temperature: 1.150000
Total energy: -542.457419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.457419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.687814 (E_RNA)
where:
Base-Base interactions energy: -405.551
where: short stacking energy: -156.908
Base-Backbone interact. energy: -0.061
local terms energy: -138.732585
where:
bonds (distance) C4'-P energy: -25.530
bonds (distance) P-C4' energy: -23.525
flat angles C4'-P-C4' energy: -25.702
flat angles P-C4'-P energy: -17.268
tors. eta vs tors. theta energy: -46.708
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.657 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 181
Temperature: 1.200000
Total energy: -537.612097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.612097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.901695 (E_RNA)
where:
Base-Base interactions energy: -398.778
where: short stacking energy: -153.833
Base-Backbone interact. energy: -0.241
local terms energy: -138.883061
where:
bonds (distance) C4'-P energy: -18.372
bonds (distance) P-C4' energy: -29.003
flat angles C4'-P-C4' energy: -27.664
flat angles P-C4'-P energy: -19.815
tors. eta vs tors. theta energy: -44.028
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 181
Temperature: 1.250000
Total energy: -528.429937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.429937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.629025 (E_RNA)
where:
Base-Base interactions energy: -387.795
where: short stacking energy: -150.187
Base-Backbone interact. energy: 1.991
local terms energy: -143.061707
where:
bonds (distance) C4'-P energy: -22.180
bonds (distance) P-C4' energy: -22.796
flat angles C4'-P-C4' energy: -28.776
flat angles P-C4'-P energy: -25.514
tors. eta vs tors. theta energy: -43.796
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 181
Temperature: 1.300000
Total energy: -534.746332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.746332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.972839 (E_RNA)
where:
Base-Base interactions energy: -392.108
where: short stacking energy: -150.510
Base-Backbone interact. energy: -0.124
local terms energy: -142.740236
where:
bonds (distance) C4'-P energy: -20.696
bonds (distance) P-C4' energy: -31.021
flat angles C4'-P-C4' energy: -29.695
flat angles P-C4'-P energy: -16.666
tors. eta vs tors. theta energy: -44.662
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 181
Temperature: 1.350000
Total energy: -363.396578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.396578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.788857 (E_RNA)
where:
Base-Base interactions energy: -276.125
where: short stacking energy: -114.418
Base-Backbone interact. energy: 4.676
local terms energy: -98.339510
where:
bonds (distance) C4'-P energy: -18.201
bonds (distance) P-C4' energy: -24.351
flat angles C4'-P-C4' energy: -20.016
flat angles P-C4'-P energy: -15.049
tors. eta vs tors. theta energy: -20.723
Dist. restrs. and SS energy: 6.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 182
Temperature: 0.900000
Total energy: -595.743183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.743183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.089674 (E_RNA)
where:
Base-Base interactions energy: -428.752
where: short stacking energy: -171.287
Base-Backbone interact. energy: -0.159
local terms energy: -167.179520
where:
bonds (distance) C4'-P energy: -28.699
bonds (distance) P-C4' energy: -28.006
flat angles C4'-P-C4' energy: -31.540
flat angles P-C4'-P energy: -29.375
tors. eta vs tors. theta energy: -49.559
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: 2, replica: 4
=====================================
Write number: 182
Temperature: 0.950000
Total energy: -576.881447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.881447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.090460 (E_RNA)
where:
Base-Base interactions energy: -422.458
where: short stacking energy: -169.248
Base-Backbone interact. energy: -0.797
local terms energy: -153.835880
where:
bonds (distance) C4'-P energy: -24.459
bonds (distance) P-C4' energy: -29.887
flat angles C4'-P-C4' energy: -29.806
flat angles P-C4'-P energy: -21.500
tors. eta vs tors. theta energy: -48.184
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 182
Temperature: 1.000000
Total energy: -568.521517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.521517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.892979 (E_RNA)
where:
Base-Base interactions energy: -414.987
where: short stacking energy: -170.196
Base-Backbone interact. energy: -0.001
local terms energy: -153.904535
where:
bonds (distance) C4'-P energy: -27.026
bonds (distance) P-C4' energy: -28.382
flat angles C4'-P-C4' energy: -28.317
flat angles P-C4'-P energy: -21.181
tors. eta vs tors. theta energy: -48.997
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: 6
=====================================
Write number: 182
Temperature: 1.050000
Total energy: -565.722917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.722917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.004873 (E_RNA)
where:
Base-Base interactions energy: -410.047
where: short stacking energy: -163.912
Base-Backbone interact. energy: -0.245
local terms energy: -155.712274
where:
bonds (distance) C4'-P energy: -27.128
bonds (distance) P-C4' energy: -26.537
flat angles C4'-P-C4' energy: -32.366
flat angles P-C4'-P energy: -22.658
tors. eta vs tors. theta energy: -47.023
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 182
Temperature: 1.100000
Total energy: -569.509419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.509419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.701732 (E_RNA)
where:
Base-Base interactions energy: -420.059
where: short stacking energy: -166.404
Base-Backbone interact. energy: -0.005
local terms energy: -149.637292
where:
bonds (distance) C4'-P energy: -27.376
bonds (distance) P-C4' energy: -25.750
flat angles C4'-P-C4' energy: -26.204
flat angles P-C4'-P energy: -23.993
tors. eta vs tors. theta energy: -46.314
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 182
Temperature: 1.150000
Total energy: -544.371077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.371077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.899341 (E_RNA)
where:
Base-Base interactions energy: -394.116
where: short stacking energy: -158.029
Base-Backbone interact. energy: -0.136
local terms energy: -150.647267
where:
bonds (distance) C4'-P energy: -31.024
bonds (distance) P-C4' energy: -27.161
flat angles C4'-P-C4' energy: -30.629
flat angles P-C4'-P energy: -21.970
tors. eta vs tors. theta energy: -39.864
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: 5
=====================================
Write number: 182
Temperature: 1.200000
Total energy: -540.031670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.031670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.155925 (E_RNA)
where:
Base-Base interactions energy: -399.534
where: short stacking energy: -147.811
Base-Backbone interact. energy: -0.006
local terms energy: -140.615817
where:
bonds (distance) C4'-P energy: -24.844
bonds (distance) P-C4' energy: -19.969
flat angles C4'-P-C4' energy: -30.167
flat angles P-C4'-P energy: -21.940
tors. eta vs tors. theta energy: -43.695
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: 8, replica: 2
=====================================
Write number: 182
Temperature: 1.250000
Total energy: -542.722708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.722708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.014017 (E_RNA)
where:
Base-Base interactions energy: -407.028
where: short stacking energy: -157.065
Base-Backbone interact. energy: -0.006
local terms energy: -136.145491
where:
bonds (distance) C4'-P energy: -23.043
bonds (distance) P-C4' energy: -19.076
flat angles C4'-P-C4' energy: -27.520
flat angles P-C4'-P energy: -19.189
tors. eta vs tors. theta energy: -47.317
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 182
Temperature: 1.300000
Total energy: -538.171231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.171231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.731091 (E_RNA)
where:
Base-Base interactions energy: -397.403
where: short stacking energy: -151.280
Base-Backbone interact. energy: -0.132
local terms energy: -141.196331
where:
bonds (distance) C4'-P energy: -19.208
bonds (distance) P-C4' energy: -22.945
flat angles C4'-P-C4' energy: -28.847
flat angles P-C4'-P energy: -22.650
tors. eta vs tors. theta energy: -47.545
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: 10, replica: 8
=====================================
Write number: 182
Temperature: 1.350000
Total energy: -371.797087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.797087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.860027 (E_RNA)
where:
Base-Base interactions energy: -268.079
where: short stacking energy: -95.556
Base-Backbone interact. energy: -0.965
local terms energy: -109.816435
where:
bonds (distance) C4'-P energy: -26.732
bonds (distance) P-C4' energy: -22.859
flat angles C4'-P-C4' energy: -28.110
flat angles P-C4'-P energy: -16.227
tors. eta vs tors. theta energy: -15.888
Dist. restrs. and SS energy: 7.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 183
Temperature: 0.900000
Total energy: -593.405230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.405230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.714657 (E_RNA)
where:
Base-Base interactions energy: -434.767
where: short stacking energy: -174.769
Base-Backbone interact. energy: -0.002
local terms energy: -158.946608
where:
bonds (distance) C4'-P energy: -21.451
bonds (distance) P-C4' energy: -28.446
flat angles C4'-P-C4' energy: -35.176
flat angles P-C4'-P energy: -21.954
tors. eta vs tors. theta energy: -51.919
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: 9
=====================================
Write number: 183
Temperature: 0.950000
Total energy: -591.893312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.893312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.243485 (E_RNA)
where:
Base-Base interactions energy: -422.720
where: short stacking energy: -170.968
Base-Backbone interact. energy: -0.405
local terms energy: -169.363458
where:
bonds (distance) C4'-P energy: -27.126
bonds (distance) P-C4' energy: -31.180
flat angles C4'-P-C4' energy: -34.170
flat angles P-C4'-P energy: -26.154
tors. eta vs tors. theta energy: -50.734
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 183
Temperature: 1.000000
Total energy: -561.694498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.694498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.091451 (E_RNA)
where:
Base-Base interactions energy: -411.415
where: short stacking energy: -164.842
Base-Backbone interact. energy: -0.322
local terms energy: -150.353726
where:
bonds (distance) C4'-P energy: -26.496
bonds (distance) P-C4' energy: -23.706
flat angles C4'-P-C4' energy: -32.164
flat angles P-C4'-P energy: -22.815
tors. eta vs tors. theta energy: -45.173
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: 4, replica: 1
=====================================
Write number: 183
Temperature: 1.050000
Total energy: -571.312228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.312228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.668634 (E_RNA)
where:
Base-Base interactions energy: -418.850
where: short stacking energy: -169.543
Base-Backbone interact. energy: -0.570
local terms energy: -152.248757
where:
bonds (distance) C4'-P energy: -24.011
bonds (distance) P-C4' energy: -25.093
flat angles C4'-P-C4' energy: -29.872
flat angles P-C4'-P energy: -22.702
tors. eta vs tors. theta energy: -50.570
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: 6
=====================================
Write number: 183
Temperature: 1.100000
Total energy: -567.635321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.635321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.732050 (E_RNA)
where:
Base-Base interactions energy: -414.195
where: short stacking energy: -166.616
Base-Backbone interact. energy: -0.006
local terms energy: -153.531176
where:
bonds (distance) C4'-P energy: -24.921
bonds (distance) P-C4' energy: -29.008
flat angles C4'-P-C4' energy: -30.187
flat angles P-C4'-P energy: -22.647
tors. eta vs tors. theta energy: -46.768
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: 5
=====================================
Write number: 183
Temperature: 1.150000
Total energy: -556.598378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.598378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.638004 (E_RNA)
where:
Base-Base interactions energy: -412.059
where: short stacking energy: -162.205
Base-Backbone interact. energy: -0.023
local terms energy: -144.556152
where:
bonds (distance) C4'-P energy: -24.874
bonds (distance) P-C4' energy: -25.145
flat angles C4'-P-C4' energy: -28.294
flat angles P-C4'-P energy: -23.676
tors. eta vs tors. theta energy: -42.567
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: 7, replica: 10
=====================================
Write number: 183
Temperature: 1.200000
Total energy: -543.633543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.633543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.826828 (E_RNA)
where:
Base-Base interactions energy: -409.106
where: short stacking energy: -159.415
Base-Backbone interact. energy: -0.224
local terms energy: -134.497227
where:
bonds (distance) C4'-P energy: -27.340
bonds (distance) P-C4' energy: -21.875
flat angles C4'-P-C4' energy: -23.635
flat angles P-C4'-P energy: -18.394
tors. eta vs tors. theta energy: -43.253
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 183
Temperature: 1.250000
Total energy: -539.840970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.840970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.559807 (E_RNA)
where:
Base-Base interactions energy: -381.433
where: short stacking energy: -142.921
Base-Backbone interact. energy: -0.004
local terms energy: -159.197763
where:
bonds (distance) C4'-P energy: -27.291
bonds (distance) P-C4' energy: -27.005
flat angles C4'-P-C4' energy: -33.945
flat angles P-C4'-P energy: -23.215
tors. eta vs tors. theta energy: -47.742
Dist. restrs. and SS energy: 0.719 (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: 183
Temperature: 1.300000
Total energy: -522.843062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.843062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.325254 (E_RNA)
where:
Base-Base interactions energy: -385.120
where: short stacking energy: -150.732
Base-Backbone interact. energy: -0.210
local terms energy: -139.116268
where:
bonds (distance) C4'-P energy: -28.615
bonds (distance) P-C4' energy: -25.446
flat angles C4'-P-C4' energy: -26.284
flat angles P-C4'-P energy: -17.723
tors. eta vs tors. theta energy: -41.048
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.121 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 183
Temperature: 1.350000
Total energy: -374.495100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.495100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.243356 (E_RNA)
where:
Base-Base interactions energy: -282.377
where: short stacking energy: -98.657
Base-Backbone interact. energy: -0.529
local terms energy: -94.337981
where:
bonds (distance) C4'-P energy: -24.415
bonds (distance) P-C4' energy: -15.176
flat angles C4'-P-C4' energy: -21.774
flat angles P-C4'-P energy: -13.637
tors. eta vs tors. theta energy: -19.336
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: 1, replica: 7
=====================================
Write number: 184
Temperature: 0.900000
Total energy: -594.548929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.548929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.619825 (E_RNA)
where:
Base-Base interactions energy: -426.345
where: short stacking energy: -172.021
Base-Backbone interact. energy: -0.047
local terms energy: -168.227457
where:
bonds (distance) C4'-P energy: -28.222
bonds (distance) P-C4' energy: -32.968
flat angles C4'-P-C4' energy: -32.667
flat angles P-C4'-P energy: -25.260
tors. eta vs tors. theta energy: -49.110
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 184
Temperature: 0.950000
Total energy: -592.020857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.020857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.129157 (E_RNA)
where:
Base-Base interactions energy: -426.614
where: short stacking energy: -168.882
Base-Backbone interact. energy: -0.244
local terms energy: -165.270529
where:
bonds (distance) C4'-P energy: -27.803
bonds (distance) P-C4' energy: -32.051
flat angles C4'-P-C4' energy: -31.456
flat angles P-C4'-P energy: -26.262
tors. eta vs tors. theta energy: -47.698
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 184
Temperature: 1.000000
Total energy: -574.468409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.468409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.567086 (E_RNA)
where:
Base-Base interactions energy: -415.053
where: short stacking energy: -166.688
Base-Backbone interact. energy: -0.075
local terms energy: -159.438976
where:
bonds (distance) C4'-P energy: -31.227
bonds (distance) P-C4' energy: -26.091
flat angles C4'-P-C4' energy: -32.417
flat angles P-C4'-P energy: -23.019
tors. eta vs tors. theta energy: -46.684
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: 4
=====================================
Write number: 184
Temperature: 1.050000
Total energy: -562.074602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.074602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.377538 (E_RNA)
where:
Base-Base interactions energy: -409.017
where: short stacking energy: -163.695
Base-Backbone interact. energy: -0.014
local terms energy: -153.347175
where:
bonds (distance) C4'-P energy: -25.270
bonds (distance) P-C4' energy: -30.665
flat angles C4'-P-C4' energy: -28.417
flat angles P-C4'-P energy: -24.260
tors. eta vs tors. theta energy: -44.735
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 184
Temperature: 1.100000
Total energy: -562.043959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.043959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.066537 (E_RNA)
where:
Base-Base interactions energy: -413.488
where: short stacking energy: -162.201
Base-Backbone interact. energy: -0.008
local terms energy: -148.570831
where:
bonds (distance) C4'-P energy: -25.383
bonds (distance) P-C4' energy: -27.466
flat angles C4'-P-C4' energy: -26.831
flat angles P-C4'-P energy: -22.264
tors. eta vs tors. theta energy: -46.627
Dist. restrs. and SS energy: 0.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 184
Temperature: 1.150000
Total energy: -560.529013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.529013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.639932 (E_RNA)
where:
Base-Base interactions energy: -410.312
where: short stacking energy: -161.999
Base-Backbone interact. energy: -0.126
local terms energy: -150.201533
where:
bonds (distance) C4'-P energy: -26.926
bonds (distance) P-C4' energy: -29.159
flat angles C4'-P-C4' energy: -26.542
flat angles P-C4'-P energy: -21.206
tors. eta vs tors. theta energy: -46.369
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: 7, replica: 3
=====================================
Write number: 184
Temperature: 1.200000
Total energy: -556.809505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.809505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.291732 (E_RNA)
where:
Base-Base interactions energy: -404.117
where: short stacking energy: -162.247
Base-Backbone interact. energy: -0.029
local terms energy: -153.145391
where:
bonds (distance) C4'-P energy: -25.623
bonds (distance) P-C4' energy: -28.036
flat angles C4'-P-C4' energy: -31.144
flat angles P-C4'-P energy: -20.629
tors. eta vs tors. theta energy: -47.714
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: 184
Temperature: 1.250000
Total energy: -528.820147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.820147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.223782 (E_RNA)
where:
Base-Base interactions energy: -387.270
where: short stacking energy: -152.928
Base-Backbone interact. energy: 0.539
local terms energy: -146.227403
where:
bonds (distance) C4'-P energy: -23.517
bonds (distance) P-C4' energy: -23.428
flat angles C4'-P-C4' energy: -33.651
flat angles P-C4'-P energy: -21.560
tors. eta vs tors. theta energy: -44.072
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.734 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 184
Temperature: 1.300000
Total energy: -508.688361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.688361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.004869 (E_RNA)
where:
Base-Base interactions energy: -372.050
where: short stacking energy: -142.346
Base-Backbone interact. energy: -0.125
local terms energy: -136.829387
where:
bonds (distance) C4'-P energy: -21.226
bonds (distance) P-C4' energy: -27.416
flat angles C4'-P-C4' energy: -28.806
flat angles P-C4'-P energy: -19.358
tors. eta vs tors. theta energy: -40.024
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: 10, replica: 8
=====================================
Write number: 184
Temperature: 1.350000
Total energy: -444.785993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.785993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.548911 (E_RNA)
where:
Base-Base interactions energy: -330.524
where: short stacking energy: -123.839
Base-Backbone interact. energy: -0.946
local terms energy: -116.220249
where:
bonds (distance) C4'-P energy: -22.720
bonds (distance) P-C4' energy: -25.860
flat angles C4'-P-C4' energy: -23.201
flat angles P-C4'-P energy: -12.762
tors. eta vs tors. theta energy: -31.677
Dist. restrs. and SS energy: 2.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 185
Temperature: 0.900000
Total energy: -585.610138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.610138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.726620 (E_RNA)
where:
Base-Base interactions energy: -419.735
where: short stacking energy: -161.081
Base-Backbone interact. energy: -0.038
local terms energy: -165.953472
where:
bonds (distance) C4'-P energy: -24.051
bonds (distance) P-C4' energy: -33.130
flat angles C4'-P-C4' energy: -34.735
flat angles P-C4'-P energy: -24.173
tors. eta vs tors. theta energy: -49.865
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 185
Temperature: 0.950000
Total energy: -579.072670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.072670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.242754 (E_RNA)
where:
Base-Base interactions energy: -425.117
where: short stacking energy: -172.368
Base-Backbone interact. energy: -0.132
local terms energy: -154.183363
where:
bonds (distance) C4'-P energy: -27.780
bonds (distance) P-C4' energy: -28.038
flat angles C4'-P-C4' energy: -29.862
flat angles P-C4'-P energy: -20.417
tors. eta vs tors. theta energy: -48.087
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 185
Temperature: 1.000000
Total energy: -573.020437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.020437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.438665 (E_RNA)
where:
Base-Base interactions energy: -416.774
where: short stacking energy: -164.580
Base-Backbone interact. energy: -0.001
local terms energy: -157.078851
where:
bonds (distance) C4'-P energy: -27.482
bonds (distance) P-C4' energy: -28.625
flat angles C4'-P-C4' energy: -28.637
flat angles P-C4'-P energy: -24.207
tors. eta vs tors. theta energy: -48.128
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 185
Temperature: 1.050000
Total energy: -575.424485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.424485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.539734 (E_RNA)
where:
Base-Base interactions energy: -419.198
where: short stacking energy: -168.359
Base-Backbone interact. energy: -0.000
local terms energy: -156.341522
where:
bonds (distance) C4'-P energy: -28.985
bonds (distance) P-C4' energy: -23.254
flat angles C4'-P-C4' energy: -29.728
flat angles P-C4'-P energy: -23.810
tors. eta vs tors. theta energy: -50.566
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: 4
=====================================
Write number: 185
Temperature: 1.100000
Total energy: -563.915626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.915626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.248478 (E_RNA)
where:
Base-Base interactions energy: -411.129
where: short stacking energy: -162.312
Base-Backbone interact. energy: -0.001
local terms energy: -153.118786
where:
bonds (distance) C4'-P energy: -25.320
bonds (distance) P-C4' energy: -27.673
flat angles C4'-P-C4' energy: -33.034
flat angles P-C4'-P energy: -20.133
tors. eta vs tors. theta energy: -46.958
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 185
Temperature: 1.150000
Total energy: -559.813580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.813580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.169258 (E_RNA)
where:
Base-Base interactions energy: -405.034
where: short stacking energy: -157.095
Base-Backbone interact. energy: 0.074
local terms energy: -155.209718
where:
bonds (distance) C4'-P energy: -23.201
bonds (distance) P-C4' energy: -28.745
flat angles C4'-P-C4' energy: -32.700
flat angles P-C4'-P energy: -26.408
tors. eta vs tors. theta energy: -44.157
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 185
Temperature: 1.200000
Total energy: -557.730548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.730548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.025387 (E_RNA)
where:
Base-Base interactions energy: -408.587
where: short stacking energy: -160.172
Base-Backbone interact. energy: -0.001
local terms energy: -149.437095
where:
bonds (distance) C4'-P energy: -23.992
bonds (distance) P-C4' energy: -24.692
flat angles C4'-P-C4' energy: -31.460
flat angles P-C4'-P energy: -19.165
tors. eta vs tors. theta energy: -50.128
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: 8, replica: 2
=====================================
Write number: 185
Temperature: 1.250000
Total energy: -521.660323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.660323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.039846 (E_RNA)
where:
Base-Base interactions energy: -382.093
where: short stacking energy: -149.118
Base-Backbone interact. energy: -0.071
local terms energy: -140.658501
where:
bonds (distance) C4'-P energy: -22.296
bonds (distance) P-C4' energy: -24.861
flat angles C4'-P-C4' energy: -26.888
flat angles P-C4'-P energy: -21.893
tors. eta vs tors. theta energy: -44.721
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.783 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 185
Temperature: 1.300000
Total energy: -518.014855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.014855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.197429 (E_RNA)
where:
Base-Base interactions energy: -395.441
where: short stacking energy: -151.064
Base-Backbone interact. energy: -0.574
local terms energy: -122.724363
where:
bonds (distance) C4'-P energy: -10.093
bonds (distance) P-C4' energy: -24.122
flat angles C4'-P-C4' energy: -26.970
flat angles P-C4'-P energy: -20.899
tors. eta vs tors. theta energy: -40.641
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 185
Temperature: 1.350000
Total energy: -452.193146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.193146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.617197 (E_RNA)
where:
Base-Base interactions energy: -334.029
where: short stacking energy: -118.926
Base-Backbone interact. energy: -0.576
local terms energy: -119.011999
where:
bonds (distance) C4'-P energy: -24.144
bonds (distance) P-C4' energy: -28.071
flat angles C4'-P-C4' energy: -25.764
flat angles P-C4'-P energy: -11.392
tors. eta vs tors. theta energy: -29.640
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: 1
=====================================
Write number: 186
Temperature: 0.900000
Total energy: -589.962877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.962877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.994122 (E_RNA)
where:
Base-Base interactions energy: -422.896
where: short stacking energy: -168.356
Base-Backbone interact. energy: -0.001
local terms energy: -167.097207
where:
bonds (distance) C4'-P energy: -27.105
bonds (distance) P-C4' energy: -25.842
flat angles C4'-P-C4' energy: -35.021
flat angles P-C4'-P energy: -29.532
tors. eta vs tors. theta energy: -49.598
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: 7
=====================================
Write number: 186
Temperature: 0.950000
Total energy: -578.659034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.659034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.870978 (E_RNA)
where:
Base-Base interactions energy: -413.106
where: short stacking energy: -164.057
Base-Backbone interact. energy: -0.292
local terms energy: -165.473016
where:
bonds (distance) C4'-P energy: -28.574
bonds (distance) P-C4' energy: -30.254
flat angles C4'-P-C4' energy: -34.096
flat angles P-C4'-P energy: -25.497
tors. eta vs tors. theta energy: -47.052
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 186
Temperature: 1.000000
Total energy: -577.425857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.425857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.901266 (E_RNA)
where:
Base-Base interactions energy: -411.962
where: short stacking energy: -163.678
Base-Backbone interact. energy: -0.001
local terms energy: -165.937559
where:
bonds (distance) C4'-P energy: -28.776
bonds (distance) P-C4' energy: -35.105
flat angles C4'-P-C4' energy: -29.185
flat angles P-C4'-P energy: -25.576
tors. eta vs tors. theta energy: -47.296
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 186
Temperature: 1.050000
Total energy: -580.219898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.219898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.590144 (E_RNA)
where:
Base-Base interactions energy: -422.622
where: short stacking energy: -172.029
Base-Backbone interact. energy: -0.168
local terms energy: -157.800216
where:
bonds (distance) C4'-P energy: -32.172
bonds (distance) P-C4' energy: -19.510
flat angles C4'-P-C4' energy: -33.744
flat angles P-C4'-P energy: -23.094
tors. eta vs tors. theta energy: -49.281
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: 4
=====================================
Write number: 186
Temperature: 1.100000
Total energy: -564.461223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.461223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.701706 (E_RNA)
where:
Base-Base interactions energy: -411.194
where: short stacking energy: -161.101
Base-Backbone interact. energy: -0.443
local terms energy: -153.064406
where:
bonds (distance) C4'-P energy: -25.924
bonds (distance) P-C4' energy: -25.120
flat angles C4'-P-C4' energy: -32.761
flat angles P-C4'-P energy: -21.926
tors. eta vs tors. theta energy: -47.333
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 186
Temperature: 1.150000
Total energy: -564.672679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.672679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.981433 (E_RNA)
where:
Base-Base interactions energy: -412.996
where: short stacking energy: -165.863
Base-Backbone interact. energy: 0.366
local terms energy: -152.351744
where:
bonds (distance) C4'-P energy: -29.356
bonds (distance) P-C4' energy: -22.688
flat angles C4'-P-C4' energy: -30.239
flat angles P-C4'-P energy: -22.877
tors. eta vs tors. theta energy: -47.193
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: 6
=====================================
Write number: 186
Temperature: 1.200000
Total energy: -550.499231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.499231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.885541 (E_RNA)
where:
Base-Base interactions energy: -401.666
where: short stacking energy: -160.806
Base-Backbone interact. energy: -0.063
local terms energy: -149.156465
where:
bonds (distance) C4'-P energy: -22.170
bonds (distance) P-C4' energy: -24.238
flat angles C4'-P-C4' energy: -30.695
flat angles P-C4'-P energy: -22.159
tors. eta vs tors. theta energy: -49.893
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 186
Temperature: 1.250000
Total energy: -534.429646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.429646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.638220 (E_RNA)
where:
Base-Base interactions energy: -400.270
where: short stacking energy: -155.782
Base-Backbone interact. energy: -0.018
local terms energy: -134.605153
where:
bonds (distance) C4'-P energy: -15.642
bonds (distance) P-C4' energy: -23.195
flat angles C4'-P-C4' energy: -27.795
flat angles P-C4'-P energy: -19.547
tors. eta vs tors. theta energy: -48.427
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 186
Temperature: 1.300000
Total energy: -522.929283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.929283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.355883 (E_RNA)
where:
Base-Base interactions energy: -384.120
where: short stacking energy: -149.962
Base-Backbone interact. energy: -0.074
local terms energy: -139.955968
where:
bonds (distance) C4'-P energy: -29.107
bonds (distance) P-C4' energy: -19.784
flat angles C4'-P-C4' energy: -26.218
flat angles P-C4'-P energy: -20.418
tors. eta vs tors. theta energy: -44.428
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.795 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 186
Temperature: 1.350000
Total energy: -467.743961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.743961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.472349 (E_RNA)
where:
Base-Base interactions energy: -350.523
where: short stacking energy: -137.955
Base-Backbone interact. energy: 3.176
local terms energy: -124.124906
where:
bonds (distance) C4'-P energy: -16.318
bonds (distance) P-C4' energy: -28.745
flat angles C4'-P-C4' energy: -28.170
flat angles P-C4'-P energy: -16.253
tors. eta vs tors. theta energy: -34.639
Dist. restrs. and SS energy: 3.728 (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: 187
Temperature: 0.900000
Total energy: -600.737447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.737447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.192497 (E_RNA)
where:
Base-Base interactions energy: -431.601
where: short stacking energy: -176.183
Base-Backbone interact. energy: -0.280
local terms energy: -169.311693
where:
bonds (distance) C4'-P energy: -27.452
bonds (distance) P-C4' energy: -33.652
flat angles C4'-P-C4' energy: -31.549
flat angles P-C4'-P energy: -25.273
tors. eta vs tors. theta energy: -51.386
Dist. restrs. and SS energy: 0.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 187
Temperature: 0.950000
Total energy: -583.268173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.268173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.362526 (E_RNA)
where:
Base-Base interactions energy: -427.328
where: short stacking energy: -174.830
Base-Backbone interact. energy: -0.012
local terms energy: -156.022733
where:
bonds (distance) C4'-P energy: -24.062
bonds (distance) P-C4' energy: -25.054
flat angles C4'-P-C4' energy: -33.031
flat angles P-C4'-P energy: -23.437
tors. eta vs tors. theta energy: -50.439
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: 7
=====================================
Write number: 187
Temperature: 1.000000
Total energy: -574.356937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.356937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.630832 (E_RNA)
where:
Base-Base interactions energy: -417.562
where: short stacking energy: -172.212
Base-Backbone interact. energy: -0.003
local terms energy: -157.065865
where:
bonds (distance) C4'-P energy: -20.619
bonds (distance) P-C4' energy: -25.332
flat angles C4'-P-C4' energy: -34.987
flat angles P-C4'-P energy: -28.677
tors. eta vs tors. theta energy: -47.450
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 187
Temperature: 1.050000
Total energy: -569.573060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.573060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.814882 (E_RNA)
where:
Base-Base interactions energy: -410.912
where: short stacking energy: -164.028
Base-Backbone interact. energy: -0.124
local terms energy: -158.779608
where:
bonds (distance) C4'-P energy: -25.608
bonds (distance) P-C4' energy: -31.467
flat angles C4'-P-C4' energy: -35.365
flat angles P-C4'-P energy: -17.608
tors. eta vs tors. theta energy: -48.732
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: 4
=====================================
Write number: 187
Temperature: 1.100000
Total energy: -560.621465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.621465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.710782 (E_RNA)
where:
Base-Base interactions energy: -407.496
where: short stacking energy: -162.462
Base-Backbone interact. energy: -0.123
local terms energy: -153.091501
where:
bonds (distance) C4'-P energy: -19.235
bonds (distance) P-C4' energy: -28.021
flat angles C4'-P-C4' energy: -34.078
flat angles P-C4'-P energy: -25.774
tors. eta vs tors. theta energy: -45.983
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: 6, replica: 6
=====================================
Write number: 187
Temperature: 1.150000
Total energy: -553.770915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.770915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.283019 (E_RNA)
where:
Base-Base interactions energy: -409.298
where: short stacking energy: -162.635
Base-Backbone interact. energy: -0.383
local terms energy: -144.602010
where:
bonds (distance) C4'-P energy: -24.444
bonds (distance) P-C4' energy: -17.994
flat angles C4'-P-C4' energy: -28.558
flat angles P-C4'-P energy: -22.619
tors. eta vs tors. theta energy: -50.988
Dist. restrs. and SS energy: 0.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 187
Temperature: 1.200000
Total energy: -542.086364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.086364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.813543 (E_RNA)
where:
Base-Base interactions energy: -393.558
where: short stacking energy: -153.326
Base-Backbone interact. energy: -0.132
local terms energy: -149.123909
where:
bonds (distance) C4'-P energy: -24.995
bonds (distance) P-C4' energy: -21.073
flat angles C4'-P-C4' energy: -32.602
flat angles P-C4'-P energy: -23.803
tors. eta vs tors. theta energy: -46.651
Dist. restrs. and SS energy: 0.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 187
Temperature: 1.250000
Total energy: -530.153538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.153538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.423185 (E_RNA)
where:
Base-Base interactions energy: -386.337
where: short stacking energy: -144.781
Base-Backbone interact. energy: -0.591
local terms energy: -144.812841
where:
bonds (distance) C4'-P energy: -23.837
bonds (distance) P-C4' energy: -27.322
flat angles C4'-P-C4' energy: -27.277
flat angles P-C4'-P energy: -22.146
tors. eta vs tors. theta energy: -44.231
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.318 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 187
Temperature: 1.300000
Total energy: -528.660975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.660975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.840510 (E_RNA)
where:
Base-Base interactions energy: -394.864
where: short stacking energy: -158.572
Base-Backbone interact. energy: -0.385
local terms energy: -133.591399
where:
bonds (distance) C4'-P energy: -15.016
bonds (distance) P-C4' energy: -22.082
flat angles C4'-P-C4' energy: -29.413
flat angles P-C4'-P energy: -23.507
tors. eta vs tors. theta energy: -43.573
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: 10, replica: 8
=====================================
Write number: 187
Temperature: 1.350000
Total energy: -472.576841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.576841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.277364 (E_RNA)
where:
Base-Base interactions energy: -346.267
where: short stacking energy: -133.300
Base-Backbone interact. energy: 2.861
local terms energy: -131.586157
where:
bonds (distance) C4'-P energy: -23.978
bonds (distance) P-C4' energy: -28.336
flat angles C4'-P-C4' energy: -25.603
flat angles P-C4'-P energy: -18.830
tors. eta vs tors. theta energy: -34.839
Dist. restrs. and SS energy: 0.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.715 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 188
Temperature: 0.900000
Total energy: -607.828119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.828119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.043985 (E_RNA)
where:
Base-Base interactions energy: -438.317
where: short stacking energy: -176.892
Base-Backbone interact. energy: -0.042
local terms energy: -169.901680
where:
bonds (distance) C4'-P energy: -29.197
bonds (distance) P-C4' energy: -29.732
flat angles C4'-P-C4' energy: -32.844
flat angles P-C4'-P energy: -27.148
tors. eta vs tors. theta energy: -50.981
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 188
Temperature: 0.950000
Total energy: -578.553428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.553428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.687990 (E_RNA)
where:
Base-Base interactions energy: -419.390
where: short stacking energy: -164.133
Base-Backbone interact. energy: -0.045
local terms energy: -159.253050
where:
bonds (distance) C4'-P energy: -24.171
bonds (distance) P-C4' energy: -28.760
flat angles C4'-P-C4' energy: -30.831
flat angles P-C4'-P energy: -27.593
tors. eta vs tors. theta energy: -47.898
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 188
Temperature: 1.000000
Total energy: -579.449470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.449470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.736219 (E_RNA)
where:
Base-Base interactions energy: -425.362
where: short stacking energy: -168.030
Base-Backbone interact. energy: -0.019
local terms energy: -154.354898
where:
bonds (distance) C4'-P energy: -25.958
bonds (distance) P-C4' energy: -25.277
flat angles C4'-P-C4' energy: -30.555
flat angles P-C4'-P energy: -23.575
tors. eta vs tors. theta energy: -48.990
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: 7
=====================================
Write number: 188
Temperature: 1.050000
Total energy: -583.852789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.852789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.985457 (E_RNA)
where:
Base-Base interactions energy: -417.782
where: short stacking energy: -165.355
Base-Backbone interact. energy: -0.044
local terms energy: -166.159851
where:
bonds (distance) C4'-P energy: -27.288
bonds (distance) P-C4' energy: -28.617
flat angles C4'-P-C4' energy: -34.362
flat angles P-C4'-P energy: -26.350
tors. eta vs tors. theta energy: -49.543
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: 5, replica: 6
=====================================
Write number: 188
Temperature: 1.100000
Total energy: -563.789318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.789318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.015801 (E_RNA)
where:
Base-Base interactions energy: -412.844
where: short stacking energy: -166.229
Base-Backbone interact. energy: -0.488
local terms energy: -150.683862
where:
bonds (distance) C4'-P energy: -26.137
bonds (distance) P-C4' energy: -26.971
flat angles C4'-P-C4' energy: -32.236
flat angles P-C4'-P energy: -16.860
tors. eta vs tors. theta energy: -48.481
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: 188
Temperature: 1.150000
Total energy: -550.423971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.423971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.803173 (E_RNA)
where:
Base-Base interactions energy: -406.261
where: short stacking energy: -164.564
Base-Backbone interact. energy: -0.003
local terms energy: -144.539265
where:
bonds (distance) C4'-P energy: -21.953
bonds (distance) P-C4' energy: -24.499
flat angles C4'-P-C4' energy: -30.346
flat angles P-C4'-P energy: -22.304
tors. eta vs tors. theta energy: -45.439
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: 10
=====================================
Write number: 188
Temperature: 1.200000
Total energy: -546.941060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.941060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.074209 (E_RNA)
where:
Base-Base interactions energy: -402.839
where: short stacking energy: -156.439
Base-Backbone interact. energy: -0.838
local terms energy: -143.972325
where:
bonds (distance) C4'-P energy: -26.134
bonds (distance) P-C4' energy: -20.506
flat angles C4'-P-C4' energy: -31.774
flat angles P-C4'-P energy: -16.653
tors. eta vs tors. theta energy: -48.905
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 188
Temperature: 1.250000
Total energy: -540.870173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.870173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.910932 (E_RNA)
where:
Base-Base interactions energy: -396.792
where: short stacking energy: -148.362
Base-Backbone interact. energy: -0.020
local terms energy: -144.099637
where:
bonds (distance) C4'-P energy: -29.384
bonds (distance) P-C4' energy: -27.024
flat angles C4'-P-C4' energy: -24.072
flat angles P-C4'-P energy: -15.952
tors. eta vs tors. theta energy: -47.668
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: 9, replica: 2
=====================================
Write number: 188
Temperature: 1.300000
Total energy: -526.184319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.184319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.185012 (E_RNA)
where:
Base-Base interactions energy: -388.980
where: short stacking energy: -155.594
Base-Backbone interact. energy: -0.356
local terms energy: -138.006073
where:
bonds (distance) C4'-P energy: -18.817
bonds (distance) P-C4' energy: -23.336
flat angles C4'-P-C4' energy: -27.904
flat angles P-C4'-P energy: -21.464
tors. eta vs tors. theta energy: -46.485
Dist. restrs. and SS energy: 1.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 188
Temperature: 1.350000
Total energy: -472.101908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.101908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.252468 (E_RNA)
where:
Base-Base interactions energy: -345.512
where: short stacking energy: -126.398
Base-Backbone interact. energy: 1.053
local terms energy: -128.793416
where:
bonds (distance) C4'-P energy: -24.334
bonds (distance) P-C4' energy: -25.266
flat angles C4'-P-C4' energy: -25.902
flat angles P-C4'-P energy: -19.454
tors. eta vs tors. theta energy: -33.837
Dist. restrs. and SS energy: 1.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 189
Temperature: 0.900000
Total energy: -593.201809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.201809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.337377 (E_RNA)
where:
Base-Base interactions energy: -433.958
where: short stacking energy: -174.262
Base-Backbone interact. energy: -0.001
local terms energy: -159.672077
where:
bonds (distance) C4'-P energy: -27.679
bonds (distance) P-C4' energy: -24.424
flat angles C4'-P-C4' energy: -32.563
flat angles P-C4'-P energy: -25.310
tors. eta vs tors. theta energy: -49.697
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 189
Temperature: 0.950000
Total energy: -593.763698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.763698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.809097 (E_RNA)
where:
Base-Base interactions energy: -422.040
where: short stacking energy: -168.173
Base-Backbone interact. energy: -0.578
local terms energy: -171.521386
where:
bonds (distance) C4'-P energy: -30.334
bonds (distance) P-C4' energy: -25.199
flat angles C4'-P-C4' energy: -35.696
flat angles P-C4'-P energy: -28.572
tors. eta vs tors. theta energy: -51.721
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 189
Temperature: 1.000000
Total energy: -572.199067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.199067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.551057 (E_RNA)
where:
Base-Base interactions energy: -411.289
where: short stacking energy: -161.166
Base-Backbone interact. energy: -0.003
local terms energy: -161.259455
where:
bonds (distance) C4'-P energy: -27.491
bonds (distance) P-C4' energy: -31.696
flat angles C4'-P-C4' energy: -31.192
flat angles P-C4'-P energy: -24.445
tors. eta vs tors. theta energy: -46.435
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: 6
=====================================
Write number: 189
Temperature: 1.050000
Total energy: -566.349346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.349346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.064788 (E_RNA)
where:
Base-Base interactions energy: -413.624
where: short stacking energy: -164.311
Base-Backbone interact. energy: -0.004
local terms energy: -153.436650
where:
bonds (distance) C4'-P energy: -28.044
bonds (distance) P-C4' energy: -28.458
flat angles C4'-P-C4' energy: -27.987
flat angles P-C4'-P energy: -21.628
tors. eta vs tors. theta energy: -47.321
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: 7
=====================================
Write number: 189
Temperature: 1.100000
Total energy: -560.670915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.670915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.770089 (E_RNA)
where:
Base-Base interactions energy: -411.087
where: short stacking energy: -160.830
Base-Backbone interact. energy: -0.001
local terms energy: -149.682581
where:
bonds (distance) C4'-P energy: -23.970
bonds (distance) P-C4' energy: -26.894
flat angles C4'-P-C4' energy: -32.402
flat angles P-C4'-P energy: -21.077
tors. eta vs tors. theta energy: -45.339
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: 6, replica: 10
=====================================
Write number: 189
Temperature: 1.150000
Total energy: -538.118091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.118091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.552728 (E_RNA)
where:
Base-Base interactions energy: -397.747
where: short stacking energy: -157.730
Base-Backbone interact. energy: -0.007
local terms energy: -143.637307
where:
bonds (distance) C4'-P energy: -18.236
bonds (distance) P-C4' energy: -31.687
flat angles C4'-P-C4' energy: -25.712
flat angles P-C4'-P energy: -22.985
tors. eta vs tors. theta energy: -45.017
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.838 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 189
Temperature: 1.200000
Total energy: -550.189283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.189283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.428426 (E_RNA)
where:
Base-Base interactions energy: -407.407
where: short stacking energy: -160.122
Base-Backbone interact. energy: -0.001
local terms energy: -143.020816
where:
bonds (distance) C4'-P energy: -21.433
bonds (distance) P-C4' energy: -26.696
flat angles C4'-P-C4' energy: -29.811
flat angles P-C4'-P energy: -19.620
tors. eta vs tors. theta energy: -45.461
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 189
Temperature: 1.250000
Total energy: -539.979976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.979976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.385853 (E_RNA)
where:
Base-Base interactions energy: -390.110
where: short stacking energy: -148.566
Base-Backbone interact. energy: -0.578
local terms energy: -151.221293
where:
bonds (distance) C4'-P energy: -27.130
bonds (distance) P-C4' energy: -26.229
flat angles C4'-P-C4' energy: -30.658
flat angles P-C4'-P energy: -20.138
tors. eta vs tors. theta energy: -47.067
Dist. restrs. and SS energy: 0.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.523 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 189
Temperature: 1.300000
Total energy: -535.935266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.935266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.248872 (E_RNA)
where:
Base-Base interactions energy: -403.606
where: short stacking energy: -158.465
Base-Backbone interact. energy: -0.044
local terms energy: -132.598293
where:
bonds (distance) C4'-P energy: -22.280
bonds (distance) P-C4' energy: -19.634
flat angles C4'-P-C4' energy: -28.565
flat angles P-C4'-P energy: -17.687
tors. eta vs tors. theta energy: -44.433
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: 10, replica: 8
=====================================
Write number: 189
Temperature: 1.350000
Total energy: -452.959649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.959649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.833269 (E_RNA)
where:
Base-Base interactions energy: -345.447
where: short stacking energy: -127.658
Base-Backbone interact. energy: 4.805
local terms energy: -115.453241
where:
bonds (distance) C4'-P energy: -15.443
bonds (distance) P-C4' energy: -16.326
flat angles C4'-P-C4' energy: -31.304
flat angles P-C4'-P energy: -19.138
tors. eta vs tors. theta energy: -33.241
Dist. restrs. and SS energy: 2.874 (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: 9
=====================================
Write number: 190
Temperature: 0.900000
Total energy: -587.267814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.267814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.514053 (E_RNA)
where:
Base-Base interactions energy: -429.681
where: short stacking energy: -168.598
Base-Backbone interact. energy: -0.125
local terms energy: -157.708016
where:
bonds (distance) C4'-P energy: -24.662
bonds (distance) P-C4' energy: -29.569
flat angles C4'-P-C4' energy: -27.251
flat angles P-C4'-P energy: -27.342
tors. eta vs tors. theta energy: -48.884
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: 1
=====================================
Write number: 190
Temperature: 0.950000
Total energy: -582.897172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.897172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.151807 (E_RNA)
where:
Base-Base interactions energy: -425.263
where: short stacking energy: -170.375
Base-Backbone interact. energy: -0.002
local terms energy: -157.886855
where:
bonds (distance) C4'-P energy: -27.724
bonds (distance) P-C4' energy: -28.271
flat angles C4'-P-C4' energy: -32.481
flat angles P-C4'-P energy: -22.093
tors. eta vs tors. theta energy: -47.318
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: 5
=====================================
Write number: 190
Temperature: 1.000000
Total energy: -577.911566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.911566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.188555 (E_RNA)
where:
Base-Base interactions energy: -421.344
where: short stacking energy: -167.065
Base-Backbone interact. energy: -0.010
local terms energy: -156.835465
where:
bonds (distance) C4'-P energy: -20.893
bonds (distance) P-C4' energy: -28.508
flat angles C4'-P-C4' energy: -33.548
flat angles P-C4'-P energy: -24.195
tors. eta vs tors. theta energy: -49.691
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: 4, replica: 6
=====================================
Write number: 190
Temperature: 1.050000
Total energy: -554.567076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.567076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.897306 (E_RNA)
where:
Base-Base interactions energy: -402.016
where: short stacking energy: -157.652
Base-Backbone interact. energy: -0.003
local terms energy: -152.878187
where:
bonds (distance) C4'-P energy: -27.346
bonds (distance) P-C4' energy: -26.745
flat angles C4'-P-C4' energy: -30.827
flat angles P-C4'-P energy: -23.444
tors. eta vs tors. theta energy: -44.517
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: 7
=====================================
Write number: 190
Temperature: 1.100000
Total energy: -564.706714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.706714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.870132 (E_RNA)
where:
Base-Base interactions energy: -401.732
where: short stacking energy: -158.150
Base-Backbone interact. energy: -0.130
local terms energy: -163.007680
where:
bonds (distance) C4'-P energy: -32.358
bonds (distance) P-C4' energy: -27.529
flat angles C4'-P-C4' energy: -32.885
flat angles P-C4'-P energy: -21.399
tors. eta vs tors. theta energy: -48.837
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: 190
Temperature: 1.150000
Total energy: -521.501834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.501834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.809677 (E_RNA)
where:
Base-Base interactions energy: -380.878
where: short stacking energy: -154.252
Base-Backbone interact. energy: -0.315
local terms energy: -140.616703
where:
bonds (distance) C4'-P energy: -21.528
bonds (distance) P-C4' energy: -31.100
flat angles C4'-P-C4' energy: -24.734
flat angles P-C4'-P energy: -21.220
tors. eta vs tors. theta energy: -42.034
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 190
Temperature: 1.200000
Total energy: -550.399033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.399033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.643017 (E_RNA)
where:
Base-Base interactions energy: -399.862
where: short stacking energy: -156.326
Base-Backbone interact. energy: -0.061
local terms energy: -151.853814
where:
bonds (distance) C4'-P energy: -31.273
bonds (distance) P-C4' energy: -26.438
flat angles C4'-P-C4' energy: -28.270
flat angles P-C4'-P energy: -23.073
tors. eta vs tors. theta energy: -42.800
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.134 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 190
Temperature: 1.250000
Total energy: -542.073653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.073653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.197523 (E_RNA)
where:
Base-Base interactions energy: -401.319
where: short stacking energy: -155.019
Base-Backbone interact. energy: -0.251
local terms energy: -140.627995
where:
bonds (distance) C4'-P energy: -28.495
bonds (distance) P-C4' energy: -22.358
flat angles C4'-P-C4' energy: -28.534
flat angles P-C4'-P energy: -15.602
tors. eta vs tors. theta energy: -45.638
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: 3
=====================================
Write number: 190
Temperature: 1.300000
Total energy: -518.168762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.168762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.734369 (E_RNA)
where:
Base-Base interactions energy: -391.659
where: short stacking energy: -151.799
Base-Backbone interact. energy: -0.597
local terms energy: -128.839449
where:
bonds (distance) C4'-P energy: -17.798
bonds (distance) P-C4' energy: -15.305
flat angles C4'-P-C4' energy: -31.795
flat angles P-C4'-P energy: -24.268
tors. eta vs tors. theta energy: -39.675
Dist. restrs. and SS energy: 0.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.360 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 190
Temperature: 1.350000
Total energy: -454.341075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.341075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.617589 (E_RNA)
where:
Base-Base interactions energy: -338.502
where: short stacking energy: -121.853
Base-Backbone interact. energy: 0.009
local terms energy: -118.066419
where:
bonds (distance) C4'-P energy: -24.685
bonds (distance) P-C4' energy: -22.019
flat angles C4'-P-C4' energy: -23.949
flat angles P-C4'-P energy: -11.315
tors. eta vs tors. theta energy: -36.099
Dist. restrs. and SS energy: 1.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.941 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 191
Temperature: 0.900000
Total energy: -587.609719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.609719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.701051 (E_RNA)
where:
Base-Base interactions energy: -429.338
where: short stacking energy: -170.334
Base-Backbone interact. energy: -0.009
local terms energy: -158.545368
where:
bonds (distance) C4'-P energy: -25.573
bonds (distance) P-C4' energy: -27.212
flat angles C4'-P-C4' energy: -32.408
flat angles P-C4'-P energy: -27.092
tors. eta vs tors. theta energy: -46.260
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 191
Temperature: 0.950000
Total energy: -584.327319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.327319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.390087 (E_RNA)
where:
Base-Base interactions energy: -428.251
where: short stacking energy: -172.281
Base-Backbone interact. energy: -0.165
local terms energy: -155.974129
where:
bonds (distance) C4'-P energy: -24.720
bonds (distance) P-C4' energy: -26.482
flat angles C4'-P-C4' energy: -30.944
flat angles P-C4'-P energy: -24.564
tors. eta vs tors. theta energy: -49.264
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 191
Temperature: 1.000000
Total energy: -581.934576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.934576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.007986 (E_RNA)
where:
Base-Base interactions energy: -416.909
where: short stacking energy: -167.440
Base-Backbone interact. energy: -0.043
local terms energy: -165.119418
where:
bonds (distance) C4'-P energy: -25.991
bonds (distance) P-C4' energy: -32.101
flat angles C4'-P-C4' energy: -34.055
flat angles P-C4'-P energy: -26.373
tors. eta vs tors. theta energy: -46.599
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 191
Temperature: 1.050000
Total energy: -569.762113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.762113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.111798 (E_RNA)
where:
Base-Base interactions energy: -418.430
where: short stacking energy: -169.742
Base-Backbone interact. energy: -0.026
local terms energy: -151.655314
where:
bonds (distance) C4'-P energy: -28.463
bonds (distance) P-C4' energy: -23.344
flat angles C4'-P-C4' energy: -27.522
flat angles P-C4'-P energy: -23.711
tors. eta vs tors. theta energy: -48.616
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 191
Temperature: 1.100000
Total energy: -557.325505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.325505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.712609 (E_RNA)
where:
Base-Base interactions energy: -398.213
where: short stacking energy: -160.112
Base-Backbone interact. energy: -1.007
local terms energy: -158.492691
where:
bonds (distance) C4'-P energy: -28.417
bonds (distance) P-C4' energy: -27.244
flat angles C4'-P-C4' energy: -33.338
flat angles P-C4'-P energy: -20.721
tors. eta vs tors. theta energy: -48.773
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: 2
=====================================
Write number: 191
Temperature: 1.150000
Total energy: -558.981543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.981543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.418105 (E_RNA)
where:
Base-Base interactions energy: -405.236
where: short stacking energy: -169.118
Base-Backbone interact. energy: -0.004
local terms energy: -154.177926
where:
bonds (distance) C4'-P energy: -25.321
bonds (distance) P-C4' energy: -27.977
flat angles C4'-P-C4' energy: -32.458
flat angles P-C4'-P energy: -20.818
tors. eta vs tors. theta energy: -47.604
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: 10
=====================================
Write number: 191
Temperature: 1.200000
Total energy: -535.945995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.945995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.433114 (E_RNA)
where:
Base-Base interactions energy: -393.677
where: short stacking energy: -152.979
Base-Backbone interact. energy: -0.246
local terms energy: -142.510531
where:
bonds (distance) C4'-P energy: -20.898
bonds (distance) P-C4' energy: -26.830
flat angles C4'-P-C4' energy: -25.562
flat angles P-C4'-P energy: -22.138
tors. eta vs tors. theta energy: -47.084
Dist. restrs. and SS energy: 0.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 191
Temperature: 1.250000
Total energy: -542.500342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.500342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.521533 (E_RNA)
where:
Base-Base interactions energy: -400.190
where: short stacking energy: -153.712
Base-Backbone interact. energy: 1.320
local terms energy: -144.713026
where:
bonds (distance) C4'-P energy: -19.323
bonds (distance) P-C4' energy: -27.742
flat angles C4'-P-C4' energy: -31.124
flat angles P-C4'-P energy: -20.225
tors. eta vs tors. theta energy: -46.299
Dist. restrs. and SS energy: 1.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 191
Temperature: 1.300000
Total energy: -556.706898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.706898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.335515 (E_RNA)
where:
Base-Base interactions energy: -402.556
where: short stacking energy: -156.461
Base-Backbone interact. energy: -0.002
local terms energy: -154.777379
where:
bonds (distance) C4'-P energy: -25.210
bonds (distance) P-C4' energy: -25.774
flat angles C4'-P-C4' energy: -31.330
flat angles P-C4'-P energy: -25.820
tors. eta vs tors. theta energy: -46.644
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: 10, replica: 8
=====================================
Write number: 191
Temperature: 1.350000
Total energy: -472.721906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.721906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.235414 (E_RNA)
where:
Base-Base interactions energy: -349.762
where: short stacking energy: -130.039
Base-Backbone interact. energy: 0.550
local terms energy: -128.073697
where:
bonds (distance) C4'-P energy: -13.223
bonds (distance) P-C4' energy: -25.305
flat angles C4'-P-C4' energy: -29.564
flat angles P-C4'-P energy: -24.241
tors. eta vs tors. theta energy: -35.740
Dist. restrs. and SS energy: 3.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.050 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 192
Temperature: 0.900000
Total energy: -595.727143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.727143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.825635 (E_RNA)
where:
Base-Base interactions energy: -434.914
where: short stacking energy: -173.217
Base-Backbone interact. energy: -0.002
local terms energy: -160.985080
where:
bonds (distance) C4'-P energy: -28.980
bonds (distance) P-C4' energy: -26.938
flat angles C4'-P-C4' energy: -32.087
flat angles P-C4'-P energy: -24.002
tors. eta vs tors. theta energy: -48.978
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 192
Temperature: 0.950000
Total energy: -567.168595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.168595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.446817 (E_RNA)
where:
Base-Base interactions energy: -416.990
where: short stacking energy: -162.409
Base-Backbone interact. energy: -0.016
local terms energy: -150.441364
where:
bonds (distance) C4'-P energy: -23.706
bonds (distance) P-C4' energy: -25.917
flat angles C4'-P-C4' energy: -32.950
flat angles P-C4'-P energy: -21.112
tors. eta vs tors. theta energy: -46.756
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 192
Temperature: 1.000000
Total energy: -576.411231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.411231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.638642 (E_RNA)
where:
Base-Base interactions energy: -432.522
where: short stacking energy: -176.340
Base-Backbone interact. energy: -0.001
local terms energy: -144.116052
where:
bonds (distance) C4'-P energy: -27.128
bonds (distance) P-C4' energy: -20.799
flat angles C4'-P-C4' energy: -25.226
flat angles P-C4'-P energy: -23.162
tors. eta vs tors. theta energy: -47.800
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: 1
=====================================
Write number: 192
Temperature: 1.050000
Total energy: -568.929953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.929953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.589067 (E_RNA)
where:
Base-Base interactions energy: -408.092
where: short stacking energy: -161.679
Base-Backbone interact. energy: -0.000
local terms energy: -161.497034
where:
bonds (distance) C4'-P energy: -26.989
bonds (distance) P-C4' energy: -28.206
flat angles C4'-P-C4' energy: -33.005
flat angles P-C4'-P energy: -23.168
tors. eta vs tors. theta energy: -50.129
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: 5, replica: 2
=====================================
Write number: 192
Temperature: 1.100000
Total energy: -563.670800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.670800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.884334 (E_RNA)
where:
Base-Base interactions energy: -415.088
where: short stacking energy: -165.200
Base-Backbone interact. energy: -0.023
local terms energy: -148.773352
where:
bonds (distance) C4'-P energy: -21.247
bonds (distance) P-C4' energy: -28.589
flat angles C4'-P-C4' energy: -30.027
flat angles P-C4'-P energy: -22.104
tors. eta vs tors. theta energy: -46.806
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 192
Temperature: 1.150000
Total energy: -554.105575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.105575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.385346 (E_RNA)
where:
Base-Base interactions energy: -407.531
where: short stacking energy: -159.379
Base-Backbone interact. energy: 1.071
local terms energy: -147.925674
where:
bonds (distance) C4'-P energy: -27.764
bonds (distance) P-C4' energy: -28.323
flat angles C4'-P-C4' energy: -29.294
flat angles P-C4'-P energy: -16.506
tors. eta vs tors. theta energy: -46.040
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: 7, replica: 3
=====================================
Write number: 192
Temperature: 1.200000
Total energy: -538.774076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.774076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.647492 (E_RNA)
where:
Base-Base interactions energy: -397.325
where: short stacking energy: -155.334
Base-Backbone interact. energy: -0.003
local terms energy: -142.704257
where:
bonds (distance) C4'-P energy: -21.353
bonds (distance) P-C4' energy: -27.824
flat angles C4'-P-C4' energy: -29.079
flat angles P-C4'-P energy: -18.287
tors. eta vs tors. theta energy: -46.162
Dist. restrs. and SS energy: 0.873 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 192
Temperature: 1.250000
Total energy: -533.088221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.088221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.547611 (E_RNA)
where:
Base-Base interactions energy: -390.075
where: short stacking energy: -154.214
Base-Backbone interact. energy: -0.340
local terms energy: -146.308112
where:
bonds (distance) C4'-P energy: -28.037
bonds (distance) P-C4' energy: -23.856
flat angles C4'-P-C4' energy: -29.801
flat angles P-C4'-P energy: -18.943
tors. eta vs tors. theta energy: -45.672
Dist. restrs. and SS energy: 0.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.175 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 192
Temperature: 1.300000
Total energy: -528.767675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.767675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.004666 (E_RNA)
where:
Base-Base interactions energy: -392.609
where: short stacking energy: -152.377
Base-Backbone interact. energy: -0.018
local terms energy: -136.377872
where:
bonds (distance) C4'-P energy: -15.970
bonds (distance) P-C4' energy: -25.892
flat angles C4'-P-C4' energy: -29.821
flat angles P-C4'-P energy: -21.446
tors. eta vs tors. theta energy: -43.249
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: 10, replica: 8
=====================================
Write number: 192
Temperature: 1.350000
Total energy: -433.221935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.221935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.976068 (E_RNA)
where:
Base-Base interactions energy: -322.303
where: short stacking energy: -117.478
Base-Backbone interact. energy: -0.197
local terms energy: -112.476538
where:
bonds (distance) C4'-P energy: -22.580
bonds (distance) P-C4' energy: -23.240
flat angles C4'-P-C4' energy: -25.632
flat angles P-C4'-P energy: -17.708
tors. eta vs tors. theta energy: -23.316
Dist. restrs. and SS energy: 1.754 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 193
Temperature: 0.900000
Total energy: -596.790001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.790001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.822044 (E_RNA)
where:
Base-Base interactions energy: -428.787
where: short stacking energy: -174.011
Base-Backbone interact. energy: -0.001
local terms energy: -168.551014
where:
bonds (distance) C4'-P energy: -26.300
bonds (distance) P-C4' energy: -35.058
flat angles C4'-P-C4' energy: -33.400
flat angles P-C4'-P energy: -24.434
tors. eta vs tors. theta energy: -49.358
Dist. restrs. and SS energy: 0.032 (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: 7
=====================================
Write number: 193
Temperature: 0.950000
Total energy: -590.526444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.526444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.646227 (E_RNA)
where:
Base-Base interactions energy: -425.717
where: short stacking energy: -169.263
Base-Backbone interact. energy: -0.324
local terms energy: -164.605891
where:
bonds (distance) C4'-P energy: -26.830
bonds (distance) P-C4' energy: -35.026
flat angles C4'-P-C4' energy: -29.532
flat angles P-C4'-P energy: -23.408
tors. eta vs tors. theta energy: -49.810
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 193
Temperature: 1.000000
Total energy: -546.107534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.107534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.227397 (E_RNA)
where:
Base-Base interactions energy: -402.970
where: short stacking energy: -157.412
Base-Backbone interact. energy: -0.210
local terms energy: -143.047486
where:
bonds (distance) C4'-P energy: -19.953
bonds (distance) P-C4' energy: -29.284
flat angles C4'-P-C4' energy: -27.160
flat angles P-C4'-P energy: -22.418
tors. eta vs tors. theta energy: -44.233
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 193
Temperature: 1.050000
Total energy: -570.052429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.052429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.371918 (E_RNA)
where:
Base-Base interactions energy: -408.028
where: short stacking energy: -170.342
Base-Backbone interact. energy: -0.008
local terms energy: -162.336039
where:
bonds (distance) C4'-P energy: -29.493
bonds (distance) P-C4' energy: -31.303
flat angles C4'-P-C4' energy: -29.773
flat angles P-C4'-P energy: -20.655
tors. eta vs tors. theta energy: -51.113
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: 2
=====================================
Write number: 193
Temperature: 1.100000
Total energy: -565.218714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.218714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.781459 (E_RNA)
where:
Base-Base interactions energy: -406.790
where: short stacking energy: -156.713
Base-Backbone interact. energy: -0.587
local terms energy: -158.404470
where:
bonds (distance) C4'-P energy: -26.786
bonds (distance) P-C4' energy: -32.588
flat angles C4'-P-C4' energy: -25.298
flat angles P-C4'-P energy: -22.106
tors. eta vs tors. theta energy: -51.626
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: 6
=====================================
Write number: 193
Temperature: 1.150000
Total energy: -550.122604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.122604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.586719 (E_RNA)
where:
Base-Base interactions energy: -410.353
where: short stacking energy: -161.074
Base-Backbone interact. energy: -0.002
local terms energy: -140.231729
where:
bonds (distance) C4'-P energy: -17.125
bonds (distance) P-C4' energy: -18.559
flat angles C4'-P-C4' energy: -32.808
flat angles P-C4'-P energy: -24.455
tors. eta vs tors. theta energy: -47.285
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: 7, replica: 3
=====================================
Write number: 193
Temperature: 1.200000
Total energy: -548.424742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.424742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.228898 (E_RNA)
where:
Base-Base interactions energy: -390.283
where: short stacking energy: -150.925
Base-Backbone interact. energy: -0.285
local terms energy: -159.356398
where:
bonds (distance) C4'-P energy: -30.797
bonds (distance) P-C4' energy: -30.875
flat angles C4'-P-C4' energy: -30.141
flat angles P-C4'-P energy: -20.792
tors. eta vs tors. theta energy: -46.752
Dist. restrs. and SS energy: 0.804 (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: 10
=====================================
Write number: 193
Temperature: 1.250000
Total energy: -532.946351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.946351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.195803 (E_RNA)
where:
Base-Base interactions energy: -400.367
where: short stacking energy: -158.924
Base-Backbone interact. energy: -0.009
local terms energy: -134.789572
where:
bonds (distance) C4'-P energy: -20.509
bonds (distance) P-C4' energy: -18.715
flat angles C4'-P-C4' energy: -28.636
flat angles P-C4'-P energy: -20.584
tors. eta vs tors. theta energy: -46.345
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.970 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 193
Temperature: 1.300000
Total energy: -534.367553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.367553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.913901 (E_RNA)
where:
Base-Base interactions energy: -384.573
where: short stacking energy: -151.540
Base-Backbone interact. energy: -0.362
local terms energy: -150.144199
where:
bonds (distance) C4'-P energy: -26.820
bonds (distance) P-C4' energy: -27.131
flat angles C4'-P-C4' energy: -29.424
flat angles P-C4'-P energy: -22.113
tors. eta vs tors. theta energy: -44.656
Dist. restrs. and SS energy: 0.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 193
Temperature: 1.350000
Total energy: -453.909530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.909530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.428798 (E_RNA)
where:
Base-Base interactions energy: -330.004
where: short stacking energy: -124.054
Base-Backbone interact. energy: 0.348
local terms energy: -128.904651
where:
bonds (distance) C4'-P energy: -21.783
bonds (distance) P-C4' energy: -27.525
flat angles C4'-P-C4' energy: -25.919
flat angles P-C4'-P energy: -20.955
tors. eta vs tors. theta energy: -32.724
Dist. restrs. and SS energy: 3.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.132 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 194
Temperature: 0.900000
Total energy: -603.979896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.979896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.046024 (E_RNA)
where:
Base-Base interactions energy: -440.631
where: short stacking energy: -179.720
Base-Backbone interact. energy: -0.001
local terms energy: -164.001092
where:
bonds (distance) C4'-P energy: -31.220
bonds (distance) P-C4' energy: -24.756
flat angles C4'-P-C4' energy: -31.317
flat angles P-C4'-P energy: -26.205
tors. eta vs tors. theta energy: -50.503
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 194
Temperature: 0.950000
Total energy: -593.980387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.980387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.220075 (E_RNA)
where:
Base-Base interactions energy: -430.052
where: short stacking energy: -171.966
Base-Backbone interact. energy: -0.000
local terms energy: -164.167219
where:
bonds (distance) C4'-P energy: -29.513
bonds (distance) P-C4' energy: -27.095
flat angles C4'-P-C4' energy: -34.655
flat angles P-C4'-P energy: -25.232
tors. eta vs tors. theta energy: -47.671
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 194
Temperature: 1.000000
Total energy: -567.041315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.041315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.387459 (E_RNA)
where:
Base-Base interactions energy: -418.632
where: short stacking energy: -163.760
Base-Backbone interact. energy: -0.000
local terms energy: -148.755583
where:
bonds (distance) C4'-P energy: -26.214
bonds (distance) P-C4' energy: -19.685
flat angles C4'-P-C4' energy: -32.853
flat angles P-C4'-P energy: -25.487
tors. eta vs tors. theta energy: -44.516
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: 4, replica: 5
=====================================
Write number: 194
Temperature: 1.050000
Total energy: -570.412717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.412717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.561886 (E_RNA)
where:
Base-Base interactions energy: -416.081
where: short stacking energy: -163.079
Base-Backbone interact. energy: -0.175
local terms energy: -154.306004
where:
bonds (distance) C4'-P energy: -24.306
bonds (distance) P-C4' energy: -30.805
flat angles C4'-P-C4' energy: -30.030
flat angles P-C4'-P energy: -23.564
tors. eta vs tors. theta energy: -45.601
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: 194
Temperature: 1.100000
Total energy: -566.650494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.650494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.884444 (E_RNA)
where:
Base-Base interactions energy: -411.070
where: short stacking energy: -159.232
Base-Backbone interact. energy: -1.276
local terms energy: -154.538667
where:
bonds (distance) C4'-P energy: -24.844
bonds (distance) P-C4' energy: -25.928
flat angles C4'-P-C4' energy: -29.587
flat angles P-C4'-P energy: -27.129
tors. eta vs tors. theta energy: -47.051
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: 6, replica: 2
=====================================
Write number: 194
Temperature: 1.150000
Total energy: -554.752364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.752364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.247165 (E_RNA)
where:
Base-Base interactions energy: -400.971
where: short stacking energy: -158.423
Base-Backbone interact. energy: 2.246
local terms energy: -156.550019
where:
bonds (distance) C4'-P energy: -28.386
bonds (distance) P-C4' energy: -29.103
flat angles C4'-P-C4' energy: -34.099
flat angles P-C4'-P energy: -19.918
tors. eta vs tors. theta energy: -45.044
Dist. restrs. and SS energy: 0.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 194
Temperature: 1.200000
Total energy: -525.775684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.775684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.449006 (E_RNA)
where:
Base-Base interactions energy: -384.758
where: short stacking energy: -149.685
Base-Backbone interact. energy: -0.007
local terms energy: -141.683942
where:
bonds (distance) C4'-P energy: -21.040
bonds (distance) P-C4' energy: -29.178
flat angles C4'-P-C4' energy: -29.496
flat angles P-C4'-P energy: -18.406
tors. eta vs tors. theta energy: -43.565
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: 3
=====================================
Write number: 194
Temperature: 1.250000
Total energy: -542.462511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.462511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.907607 (E_RNA)
where:
Base-Base interactions energy: -396.339
where: short stacking energy: -153.862
Base-Backbone interact. energy: -0.464
local terms energy: -146.104579
where:
bonds (distance) C4'-P energy: -25.957
bonds (distance) P-C4' energy: -22.579
flat angles C4'-P-C4' energy: -29.505
flat angles P-C4'-P energy: -22.718
tors. eta vs tors. theta energy: -45.345
Dist. restrs. and SS energy: 0.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 194
Temperature: 1.300000
Total energy: -533.101271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.101271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.636612 (E_RNA)
where:
Base-Base interactions energy: -395.185
where: short stacking energy: -154.041
Base-Backbone interact. energy: -0.293
local terms energy: -139.341470
where:
bonds (distance) C4'-P energy: -23.009
bonds (distance) P-C4' energy: -20.289
flat angles C4'-P-C4' energy: -29.237
flat angles P-C4'-P energy: -21.343
tors. eta vs tors. theta energy: -45.464
Dist. restrs. and SS energy: 0.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.183 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 194
Temperature: 1.350000
Total energy: -468.588134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.588134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.301635 (E_RNA)
where:
Base-Base interactions energy: -353.320
where: short stacking energy: -130.793
Base-Backbone interact. energy: 0.710
local terms energy: -117.691478
where:
bonds (distance) C4'-P energy: -22.156
bonds (distance) P-C4' energy: -21.023
flat angles C4'-P-C4' energy: -25.348
flat angles P-C4'-P energy: -16.110
tors. eta vs tors. theta energy: -33.055
Dist. restrs. and SS energy: 1.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 195
Temperature: 0.900000
Total energy: -601.367744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.367744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.561492 (E_RNA)
where:
Base-Base interactions energy: -431.294
where: short stacking energy: -172.303
Base-Backbone interact. energy: -0.001
local terms energy: -172.713448
where:
bonds (distance) C4'-P energy: -31.500
bonds (distance) P-C4' energy: -31.348
flat angles C4'-P-C4' energy: -33.349
flat angles P-C4'-P energy: -26.961
tors. eta vs tors. theta energy: -49.555
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.447 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 195
Temperature: 0.950000
Total energy: -579.147370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.147370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.425998 (E_RNA)
where:
Base-Base interactions energy: -415.329
where: short stacking energy: -165.223
Base-Backbone interact. energy: -0.004
local terms energy: -164.093065
where:
bonds (distance) C4'-P energy: -32.126
bonds (distance) P-C4' energy: -28.051
flat angles C4'-P-C4' energy: -31.635
flat angles P-C4'-P energy: -24.296
tors. eta vs tors. theta energy: -47.985
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 195
Temperature: 1.000000
Total energy: -583.311987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.311987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.725855 (E_RNA)
where:
Base-Base interactions energy: -420.507
where: short stacking energy: -171.587
Base-Backbone interact. energy: -0.469
local terms energy: -162.749698
where:
bonds (distance) C4'-P energy: -29.277
bonds (distance) P-C4' energy: -29.665
flat angles C4'-P-C4' energy: -31.813
flat angles P-C4'-P energy: -25.374
tors. eta vs tors. theta energy: -46.621
Dist. restrs. and SS energy: 0.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 195
Temperature: 1.050000
Total energy: -556.792247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.792247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.379966 (E_RNA)
where:
Base-Base interactions energy: -409.794
where: short stacking energy: -159.745
Base-Backbone interact. energy: -0.002
local terms energy: -147.584000
where:
bonds (distance) C4'-P energy: -29.336
bonds (distance) P-C4' energy: -28.509
flat angles C4'-P-C4' energy: -26.862
flat angles P-C4'-P energy: -17.950
tors. eta vs tors. theta energy: -44.927
Dist. restrs. and SS energy: 0.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 195
Temperature: 1.100000
Total energy: -561.947870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.947870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.265232 (E_RNA)
where:
Base-Base interactions energy: -408.434
where: short stacking energy: -160.194
Base-Backbone interact. energy: -0.269
local terms energy: -153.562823
where:
bonds (distance) C4'-P energy: -27.692
bonds (distance) P-C4' energy: -25.902
flat angles C4'-P-C4' energy: -31.493
flat angles P-C4'-P energy: -23.746
tors. eta vs tors. theta energy: -44.729
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: 10
=====================================
Write number: 195
Temperature: 1.150000
Total energy: -531.611236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.611236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.767352 (E_RNA)
where:
Base-Base interactions energy: -393.522
where: short stacking energy: -153.539
Base-Backbone interact. energy: -0.234
local terms energy: -138.230316
where:
bonds (distance) C4'-P energy: -22.357
bonds (distance) P-C4' energy: -26.057
flat angles C4'-P-C4' energy: -26.665
flat angles P-C4'-P energy: -19.210
tors. eta vs tors. theta energy: -43.942
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 195
Temperature: 1.200000
Total energy: -548.232571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.232571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.587563 (E_RNA)
where:
Base-Base interactions energy: -399.978
where: short stacking energy: -156.088
Base-Backbone interact. energy: -0.790
local terms energy: -147.923804
where:
bonds (distance) C4'-P energy: -23.125
bonds (distance) P-C4' energy: -25.553
flat angles C4'-P-C4' energy: -29.315
flat angles P-C4'-P energy: -20.692
tors. eta vs tors. theta energy: -49.239
Dist. restrs. and SS energy: 0.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 195
Temperature: 1.250000
Total energy: -530.658502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.658502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.108764 (E_RNA)
where:
Base-Base interactions energy: -389.058
where: short stacking energy: -160.785
Base-Backbone interact. energy: -0.001
local terms energy: -142.050547
where:
bonds (distance) C4'-P energy: -20.746
bonds (distance) P-C4' energy: -25.875
flat angles C4'-P-C4' energy: -32.416
flat angles P-C4'-P energy: -14.963
tors. eta vs tors. theta energy: -48.051
Dist. restrs. and SS energy: 0.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 195
Temperature: 1.300000
Total energy: -534.620510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.620510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.988609 (E_RNA)
where:
Base-Base interactions energy: -394.641
where: short stacking energy: -155.766
Base-Backbone interact. energy: -0.291
local terms energy: -141.098205
where:
bonds (distance) C4'-P energy: -25.130
bonds (distance) P-C4' energy: -25.331
flat angles C4'-P-C4' energy: -31.910
flat angles P-C4'-P energy: -15.928
tors. eta vs tors. theta energy: -42.799
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.041 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 195
Temperature: 1.350000
Total energy: -467.705958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.705958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.976998 (E_RNA)
where:
Base-Base interactions energy: -348.354
where: short stacking energy: -136.911
Base-Backbone interact. energy: -0.688
local terms energy: -121.455698
where:
bonds (distance) C4'-P energy: -22.965
bonds (distance) P-C4' energy: -20.118
flat angles C4'-P-C4' energy: -24.706
flat angles P-C4'-P energy: -18.299
tors. eta vs tors. theta energy: -35.368
Dist. restrs. and SS energy: 2.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 196
Temperature: 0.900000
Total energy: -589.421040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.421040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.445070 (E_RNA)
where:
Base-Base interactions energy: -422.487
where: short stacking energy: -169.105
Base-Backbone interact. energy: -0.248
local terms energy: -166.710186
where:
bonds (distance) C4'-P energy: -27.482
bonds (distance) P-C4' energy: -32.940
flat angles C4'-P-C4' energy: -34.008
flat angles P-C4'-P energy: -25.251
tors. eta vs tors. theta energy: -47.029
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: 2, replica: 7
=====================================
Write number: 196
Temperature: 0.950000
Total energy: -584.785240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.785240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.852676 (E_RNA)
where:
Base-Base interactions energy: -424.359
where: short stacking energy: -170.216
Base-Backbone interact. energy: -0.001
local terms energy: -160.493088
where:
bonds (distance) C4'-P energy: -26.102
bonds (distance) P-C4' energy: -29.513
flat angles C4'-P-C4' energy: -32.914
flat angles P-C4'-P energy: -24.717
tors. eta vs tors. theta energy: -47.247
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 196
Temperature: 1.000000
Total energy: -578.470238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.470238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.703704 (E_RNA)
where:
Base-Base interactions energy: -423.913
where: short stacking energy: -168.516
Base-Backbone interact. energy: -0.157
local terms energy: -154.633225
where:
bonds (distance) C4'-P energy: -29.510
bonds (distance) P-C4' energy: -28.523
flat angles C4'-P-C4' energy: -24.087
flat angles P-C4'-P energy: -21.224
tors. eta vs tors. theta energy: -51.289
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 196
Temperature: 1.050000
Total energy: -556.013210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.013210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.068521 (E_RNA)
where:
Base-Base interactions energy: -411.801
where: short stacking energy: -160.475
Base-Backbone interact. energy: -0.003
local terms energy: -144.264235
where:
bonds (distance) C4'-P energy: -19.027
bonds (distance) P-C4' energy: -25.332
flat angles C4'-P-C4' energy: -29.942
flat angles P-C4'-P energy: -23.494
tors. eta vs tors. theta energy: -46.470
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 196
Temperature: 1.100000
Total energy: -556.048474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.048474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.112535 (E_RNA)
where:
Base-Base interactions energy: -410.186
where: short stacking energy: -163.700
Base-Backbone interact. energy: -0.005
local terms energy: -145.922178
where:
bonds (distance) C4'-P energy: -23.005
bonds (distance) P-C4' energy: -24.289
flat angles C4'-P-C4' energy: -25.354
flat angles P-C4'-P energy: -25.233
tors. eta vs tors. theta energy: -48.042
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: 6, replica: 10
=====================================
Write number: 196
Temperature: 1.150000
Total energy: -544.078553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.078553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.394799 (E_RNA)
where:
Base-Base interactions energy: -398.313
where: short stacking energy: -163.786
Base-Backbone interact. energy: -0.015
local terms energy: -146.376943
where:
bonds (distance) C4'-P energy: -22.144
bonds (distance) P-C4' energy: -27.365
flat angles C4'-P-C4' energy: -28.465
flat angles P-C4'-P energy: -22.362
tors. eta vs tors. theta energy: -46.042
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 196
Temperature: 1.200000
Total energy: -558.317140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.317140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.687355 (E_RNA)
where:
Base-Base interactions energy: -412.371
where: short stacking energy: -163.090
Base-Backbone interact. energy: -0.097
local terms energy: -146.219770
where:
bonds (distance) C4'-P energy: -22.816
bonds (distance) P-C4' energy: -30.462
flat angles C4'-P-C4' energy: -32.341
flat angles P-C4'-P energy: -15.454
tors. eta vs tors. theta energy: -45.147
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 196
Temperature: 1.250000
Total energy: -536.032359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.032359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.384205 (E_RNA)
where:
Base-Base interactions energy: -390.777
where: short stacking energy: -156.536
Base-Backbone interact. energy: -0.760
local terms energy: -144.847887
where:
bonds (distance) C4'-P energy: -29.166
bonds (distance) P-C4' energy: -19.242
flat angles C4'-P-C4' energy: -29.879
flat angles P-C4'-P energy: -20.264
tors. eta vs tors. theta energy: -46.297
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: 3
=====================================
Write number: 196
Temperature: 1.300000
Total energy: -540.028872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.028872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.869493 (E_RNA)
where:
Base-Base interactions energy: -398.154
where: short stacking energy: -157.873
Base-Backbone interact. energy: -0.528
local terms energy: -142.900875
where:
bonds (distance) C4'-P energy: -28.923
bonds (distance) P-C4' energy: -19.032
flat angles C4'-P-C4' energy: -29.623
flat angles P-C4'-P energy: -21.723
tors. eta vs tors. theta energy: -43.599
Dist. restrs. and SS energy: 0.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 196
Temperature: 1.350000
Total energy: -448.634026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.634026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.661579 (E_RNA)
where:
Base-Base interactions energy: -332.181
where: short stacking energy: -123.628
Base-Backbone interact. energy: -0.411
local terms energy: -118.069402
where:
bonds (distance) C4'-P energy: -22.289
bonds (distance) P-C4' energy: -22.591
flat angles C4'-P-C4' energy: -27.186
flat angles P-C4'-P energy: -15.049
tors. eta vs tors. theta energy: -30.954
Dist. restrs. and SS energy: 2.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 197
Temperature: 0.900000
Total energy: -599.830253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.830253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.892116 (E_RNA)
where:
Base-Base interactions energy: -431.117
where: short stacking energy: -173.367
Base-Backbone interact. energy: -0.010
local terms energy: -168.765535
where:
bonds (distance) C4'-P energy: -26.463
bonds (distance) P-C4' energy: -30.721
flat angles C4'-P-C4' energy: -35.975
flat angles P-C4'-P energy: -25.814
tors. eta vs tors. theta energy: -49.792
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 197
Temperature: 0.950000
Total energy: -582.857376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.857376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.953811 (E_RNA)
where:
Base-Base interactions energy: -414.404
where: short stacking energy: -168.262
Base-Backbone interact. energy: -0.001
local terms energy: -168.548940
where:
bonds (distance) C4'-P energy: -22.948
bonds (distance) P-C4' energy: -34.176
flat angles C4'-P-C4' energy: -34.843
flat angles P-C4'-P energy: -27.365
tors. eta vs tors. theta energy: -49.216
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: 3, replica: 1
=====================================
Write number: 197
Temperature: 1.000000
Total energy: -565.671327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.671327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.900989 (E_RNA)
where:
Base-Base interactions energy: -413.904
where: short stacking energy: -166.431
Base-Backbone interact. energy: -0.290
local terms energy: -151.706160
where:
bonds (distance) C4'-P energy: -24.508
bonds (distance) P-C4' energy: -22.494
flat angles C4'-P-C4' energy: -32.532
flat angles P-C4'-P energy: -25.363
tors. eta vs tors. theta energy: -46.809
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: 197
Temperature: 1.050000
Total energy: -555.062213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.062213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.334191 (E_RNA)
where:
Base-Base interactions energy: -401.099
where: short stacking energy: -160.461
Base-Backbone interact. energy: -0.201
local terms energy: -154.034021
where:
bonds (distance) C4'-P energy: -27.213
bonds (distance) P-C4' energy: -32.714
flat angles C4'-P-C4' energy: -31.767
flat angles P-C4'-P energy: -18.783
tors. eta vs tors. theta energy: -43.557
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: 5, replica: 5
=====================================
Write number: 197
Temperature: 1.100000
Total energy: -554.391308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.391308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.822409 (E_RNA)
where:
Base-Base interactions energy: -405.926
where: short stacking energy: -161.933
Base-Backbone interact. energy: -0.047
local terms energy: -148.849467
where:
bonds (distance) C4'-P energy: -24.281
bonds (distance) P-C4' energy: -23.160
flat angles C4'-P-C4' energy: -31.138
flat angles P-C4'-P energy: -24.702
tors. eta vs tors. theta energy: -45.568
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: 6, replica: 10
=====================================
Write number: 197
Temperature: 1.150000
Total energy: -547.597546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.597546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.764706 (E_RNA)
where:
Base-Base interactions energy: -407.584
where: short stacking energy: -156.886
Base-Backbone interact. energy: 2.041
local terms energy: -142.222270
where:
bonds (distance) C4'-P energy: -17.324
bonds (distance) P-C4' energy: -28.887
flat angles C4'-P-C4' energy: -30.115
flat angles P-C4'-P energy: -22.416
tors. eta vs tors. theta energy: -43.480
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: 4
=====================================
Write number: 197
Temperature: 1.200000
Total energy: -554.865153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.865153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.233119 (E_RNA)
where:
Base-Base interactions energy: -410.505
where: short stacking energy: -153.058
Base-Backbone interact. energy: -0.366
local terms energy: -145.320473
where:
bonds (distance) C4'-P energy: -26.040
bonds (distance) P-C4' energy: -18.638
flat angles C4'-P-C4' energy: -32.868
flat angles P-C4'-P energy: -22.505
tors. eta vs tors. theta energy: -45.269
Dist. restrs. and SS energy: 0.368 (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: 3
=====================================
Write number: 197
Temperature: 1.250000
Total energy: -541.506121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.506121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.181794 (E_RNA)
where:
Base-Base interactions energy: -402.189
where: short stacking energy: -158.828
Base-Backbone interact. energy: -0.580
local terms energy: -140.625859
where:
bonds (distance) C4'-P energy: -21.277
bonds (distance) P-C4' energy: -23.420
flat angles C4'-P-C4' energy: -26.399
flat angles P-C4'-P energy: -21.047
tors. eta vs tors. theta energy: -48.483
Dist. restrs. and SS energy: 0.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.213 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 197
Temperature: 1.300000
Total energy: -536.063852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.063852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.340253 (E_RNA)
where:
Base-Base interactions energy: -409.903
where: short stacking energy: -159.830
Base-Backbone interact. energy: -0.122
local terms energy: -127.221816
where:
bonds (distance) C4'-P energy: -17.962
bonds (distance) P-C4' energy: -14.902
flat angles C4'-P-C4' energy: -29.010
flat angles P-C4'-P energy: -20.328
tors. eta vs tors. theta energy: -45.019
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.907 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 197
Temperature: 1.350000
Total energy: -460.403597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.403597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.138484 (E_RNA)
where:
Base-Base interactions energy: -328.893
where: short stacking energy: -129.012
Base-Backbone interact. energy: -1.041
local terms energy: -133.206107
where:
bonds (distance) C4'-P energy: -24.544
bonds (distance) P-C4' energy: -29.381
flat angles C4'-P-C4' energy: -27.063
flat angles P-C4'-P energy: -16.676
tors. eta vs tors. theta energy: -35.543
Dist. restrs. and SS energy: 2.735 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 198
Temperature: 0.900000
Total energy: -593.455112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.455112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.805008 (E_RNA)
where:
Base-Base interactions energy: -434.798
where: short stacking energy: -174.381
Base-Backbone interact. energy: -0.001
local terms energy: -159.006731
where:
bonds (distance) C4'-P energy: -29.312
bonds (distance) P-C4' energy: -23.995
flat angles C4'-P-C4' energy: -31.506
flat angles P-C4'-P energy: -23.438
tors. eta vs tors. theta energy: -50.756
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: 9
=====================================
Write number: 198
Temperature: 0.950000
Total energy: -585.511734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.511734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.702454 (E_RNA)
where:
Base-Base interactions energy: -423.263
where: short stacking energy: -169.126
Base-Backbone interact. energy: -0.007
local terms energy: -162.432482
where:
bonds (distance) C4'-P energy: -22.102
bonds (distance) P-C4' energy: -32.076
flat angles C4'-P-C4' energy: -33.430
flat angles P-C4'-P energy: -26.684
tors. eta vs tors. theta energy: -48.140
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: 1
=====================================
Write number: 198
Temperature: 1.000000
Total energy: -579.780303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.780303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.963779 (E_RNA)
where:
Base-Base interactions energy: -411.534
where: short stacking energy: -169.602
Base-Backbone interact. energy: -0.239
local terms energy: -168.190095
where:
bonds (distance) C4'-P energy: -29.296
bonds (distance) P-C4' energy: -31.658
flat angles C4'-P-C4' energy: -32.977
flat angles P-C4'-P energy: -24.152
tors. eta vs tors. theta energy: -50.107
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: 6
=====================================
Write number: 198
Temperature: 1.050000
Total energy: -551.160884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.160884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.413169 (E_RNA)
where:
Base-Base interactions energy: -413.270
where: short stacking energy: -159.674
Base-Backbone interact. energy: -0.072
local terms energy: -138.071411
where:
bonds (distance) C4'-P energy: -22.612
bonds (distance) P-C4' energy: -25.798
flat angles C4'-P-C4' energy: -27.018
flat angles P-C4'-P energy: -17.423
tors. eta vs tors. theta energy: -45.220
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 198
Temperature: 1.100000
Total energy: -559.048956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.048956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.210701 (E_RNA)
where:
Base-Base interactions energy: -409.388
where: short stacking energy: -168.387
Base-Backbone interact. energy: -0.649
local terms energy: -149.173776
where:
bonds (distance) C4'-P energy: -20.607
bonds (distance) P-C4' energy: -26.244
flat angles C4'-P-C4' energy: -32.623
flat angles P-C4'-P energy: -17.910
tors. eta vs tors. theta energy: -51.790
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: 6, replica: 10
=====================================
Write number: 198
Temperature: 1.150000
Total energy: -547.479227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.479227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.950030 (E_RNA)
where:
Base-Base interactions energy: -400.038
where: short stacking energy: -154.381
Base-Backbone interact. energy: -0.322
local terms energy: -147.590272
where:
bonds (distance) C4'-P energy: -24.894
bonds (distance) P-C4' energy: -30.300
flat angles C4'-P-C4' energy: -28.881
flat angles P-C4'-P energy: -22.109
tors. eta vs tors. theta energy: -41.406
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: 7, replica: 3
=====================================
Write number: 198
Temperature: 1.200000
Total energy: -550.516146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.516146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.831382 (E_RNA)
where:
Base-Base interactions energy: -408.864
where: short stacking energy: -164.249
Base-Backbone interact. energy: -0.373
local terms energy: -141.594175
where:
bonds (distance) C4'-P energy: -20.666
bonds (distance) P-C4' energy: -26.454
flat angles C4'-P-C4' energy: -28.417
flat angles P-C4'-P energy: -19.601
tors. eta vs tors. theta energy: -46.456
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 198
Temperature: 1.250000
Total energy: -549.131638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.131638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.531004 (E_RNA)
where:
Base-Base interactions energy: -396.782
where: short stacking energy: -160.034
Base-Backbone interact. energy: -0.042
local terms energy: -153.320510
where:
bonds (distance) C4'-P energy: -24.904
bonds (distance) P-C4' energy: -23.740
flat angles C4'-P-C4' energy: -33.189
flat angles P-C4'-P energy: -25.724
tors. eta vs tors. theta energy: -45.764
Dist. restrs. and SS energy: 0.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.614 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 198
Temperature: 1.300000
Total energy: -522.073123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.073123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.597754 (E_RNA)
where:
Base-Base interactions energy: -380.062
where: short stacking energy: -147.006
Base-Backbone interact. energy: -0.222
local terms energy: -142.613840
where:
bonds (distance) C4'-P energy: -25.250
bonds (distance) P-C4' energy: -25.730
flat angles C4'-P-C4' energy: -26.365
flat angles P-C4'-P energy: -23.307
tors. eta vs tors. theta energy: -41.963
Dist. restrs. and SS energy: 0.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 198
Temperature: 1.350000
Total energy: -455.433548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.433548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.444756 (E_RNA)
where:
Base-Base interactions energy: -344.742
where: short stacking energy: -130.696
Base-Backbone interact. energy: -0.009
local terms energy: -115.286836
where:
bonds (distance) C4'-P energy: -16.985
bonds (distance) P-C4' energy: -25.984
flat angles C4'-P-C4' energy: -18.592
flat angles P-C4'-P energy: -20.493
tors. eta vs tors. theta energy: -33.232
Dist. restrs. and SS energy: 1.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.593 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 199
Temperature: 0.900000
Total energy: -588.620621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.620621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.755619 (E_RNA)
where:
Base-Base interactions energy: -428.008
where: short stacking energy: -175.836
Base-Backbone interact. energy: -0.001
local terms energy: -160.746578
where:
bonds (distance) C4'-P energy: -26.346
bonds (distance) P-C4' energy: -31.927
flat angles C4'-P-C4' energy: -33.078
flat angles P-C4'-P energy: -20.447
tors. eta vs tors. theta energy: -48.948
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 199
Temperature: 0.950000
Total energy: -584.047696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.047696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.230838 (E_RNA)
where:
Base-Base interactions energy: -427.395
where: short stacking energy: -176.660
Base-Backbone interact. energy: -0.289
local terms energy: -156.659428
where:
bonds (distance) C4'-P energy: -27.200
bonds (distance) P-C4' energy: -25.215
flat angles C4'-P-C4' energy: -29.970
flat angles P-C4'-P energy: -24.477
tors. eta vs tors. theta energy: -49.797
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 199
Temperature: 1.000000
Total energy: -589.142780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.142780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.207566 (E_RNA)
where:
Base-Base interactions energy: -431.082
where: short stacking energy: -173.950
Base-Backbone interact. energy: -0.157
local terms energy: -157.968432
where:
bonds (distance) C4'-P energy: -24.231
bonds (distance) P-C4' energy: -25.267
flat angles C4'-P-C4' energy: -33.681
flat angles P-C4'-P energy: -24.046
tors. eta vs tors. theta energy: -50.743
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: 4, replica: 5
=====================================
Write number: 199
Temperature: 1.050000
Total energy: -565.560156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.560156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.812588 (E_RNA)
where:
Base-Base interactions energy: -413.090
where: short stacking energy: -159.246
Base-Backbone interact. energy: -0.108
local terms energy: -152.613920
where:
bonds (distance) C4'-P energy: -23.660
bonds (distance) P-C4' energy: -30.787
flat angles C4'-P-C4' energy: -31.068
flat angles P-C4'-P energy: -23.949
tors. eta vs tors. theta energy: -43.150
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 199
Temperature: 1.100000
Total energy: -557.007386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.007386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.161691 (E_RNA)
where:
Base-Base interactions energy: -407.133
where: short stacking energy: -157.964
Base-Backbone interact. energy: -0.006
local terms energy: -150.023126
where:
bonds (distance) C4'-P energy: -22.152
bonds (distance) P-C4' energy: -26.009
flat angles C4'-P-C4' energy: -33.186
flat angles P-C4'-P energy: -22.820
tors. eta vs tors. theta energy: -45.857
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 199
Temperature: 1.150000
Total energy: -540.119951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.119951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.951610 (E_RNA)
where:
Base-Base interactions energy: -385.766
where: short stacking energy: -151.341
Base-Backbone interact. energy: -0.582
local terms energy: -154.603037
where:
bonds (distance) C4'-P energy: -29.104
bonds (distance) P-C4' energy: -27.305
flat angles C4'-P-C4' energy: -30.807
flat angles P-C4'-P energy: -20.422
tors. eta vs tors. theta energy: -46.964
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: 7, replica: 3
=====================================
Write number: 199
Temperature: 1.200000
Total energy: -550.026122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.026122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.325575 (E_RNA)
where:
Base-Base interactions energy: -406.391
where: short stacking energy: -158.249
Base-Backbone interact. energy: -0.240
local terms energy: -145.104700
where:
bonds (distance) C4'-P energy: -23.772
bonds (distance) P-C4' energy: -22.780
flat angles C4'-P-C4' energy: -32.098
flat angles P-C4'-P energy: -21.425
tors. eta vs tors. theta energy: -45.031
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.410 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 199
Temperature: 1.250000
Total energy: -534.021141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.021141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.371928 (E_RNA)
where:
Base-Base interactions energy: -387.805
where: short stacking energy: -149.783
Base-Backbone interact. energy: -0.021
local terms energy: -146.545739
where:
bonds (distance) C4'-P energy: -27.704
bonds (distance) P-C4' energy: -22.642
flat angles C4'-P-C4' energy: -29.926
flat angles P-C4'-P energy: -20.632
tors. eta vs tors. theta energy: -45.641
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 199
Temperature: 1.300000
Total energy: -526.111834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.111834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.376217 (E_RNA)
where:
Base-Base interactions energy: -393.961
where: short stacking energy: -151.296
Base-Backbone interact. energy: -0.001
local terms energy: -132.414664
where:
bonds (distance) C4'-P energy: -25.712
bonds (distance) P-C4' energy: -15.133
flat angles C4'-P-C4' energy: -26.481
flat angles P-C4'-P energy: -21.272
tors. eta vs tors. theta energy: -43.817
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: 10, replica: 8
=====================================
Write number: 199
Temperature: 1.350000
Total energy: -458.570949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.570949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.792170 (E_RNA)
where:
Base-Base interactions energy: -341.712
where: short stacking energy: -129.632
Base-Backbone interact. energy: -0.882
local terms energy: -118.198792
where:
bonds (distance) C4'-P energy: -19.403
bonds (distance) P-C4' energy: -18.449
flat angles C4'-P-C4' energy: -28.722
flat angles P-C4'-P energy: -12.833
tors. eta vs tors. theta energy: -38.792
Dist. restrs. and SS energy: 2.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 200
Temperature: 0.900000
Total energy: -585.247910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.247910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.354392 (E_RNA)
where:
Base-Base interactions energy: -417.791
where: short stacking energy: -167.748
Base-Backbone interact. energy: -0.001
local terms energy: -167.561886
where:
bonds (distance) C4'-P energy: -32.941
bonds (distance) P-C4' energy: -28.809
flat angles C4'-P-C4' energy: -32.802
flat angles P-C4'-P energy: -26.286
tors. eta vs tors. theta energy: -46.724
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: 7
=====================================
Write number: 200
Temperature: 0.950000
Total energy: -580.714102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.714102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.146834 (E_RNA)
where:
Base-Base interactions energy: -415.824
where: short stacking energy: -165.574
Base-Backbone interact. energy: -0.211
local terms energy: -165.112110
where:
bonds (distance) C4'-P energy: -29.543
bonds (distance) P-C4' energy: -28.894
flat angles C4'-P-C4' energy: -32.162
flat angles P-C4'-P energy: -26.207
tors. eta vs tors. theta energy: -48.306
Dist. restrs. and SS energy: 0.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 200
Temperature: 1.000000
Total energy: -571.673060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.673060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.854306 (E_RNA)
where:
Base-Base interactions energy: -421.351
where: short stacking energy: -159.440
Base-Backbone interact. energy: -0.002
local terms energy: -150.500785
where:
bonds (distance) C4'-P energy: -19.502
bonds (distance) P-C4' energy: -26.017
flat angles C4'-P-C4' energy: -32.840
flat angles P-C4'-P energy: -25.197
tors. eta vs tors. theta energy: -46.945
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: 1
=====================================
Write number: 200
Temperature: 1.050000
Total energy: -574.769387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.769387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.948620 (E_RNA)
where:
Base-Base interactions energy: -413.944
where: short stacking energy: -166.341
Base-Backbone interact. energy: -0.454
local terms energy: -161.142490
where:
bonds (distance) C4'-P energy: -28.001
bonds (distance) P-C4' energy: -31.478
flat angles C4'-P-C4' energy: -34.333
flat angles P-C4'-P energy: -21.390
tors. eta vs tors. theta energy: -45.940
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 200
Temperature: 1.100000
Total energy: -562.721339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.721339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.081719 (E_RNA)
where:
Base-Base interactions energy: -417.119
where: short stacking energy: -162.659
Base-Backbone interact. energy: -0.015
local terms energy: -145.947568
where:
bonds (distance) C4'-P energy: -22.615
bonds (distance) P-C4' energy: -23.262
flat angles C4'-P-C4' energy: -33.422
flat angles P-C4'-P energy: -19.192
tors. eta vs tors. theta energy: -47.457
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: 200
Temperature: 1.150000
Total energy: -563.461833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.461833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.557340 (E_RNA)
where:
Base-Base interactions energy: -417.372
where: short stacking energy: -162.989
Base-Backbone interact. energy: -0.576
local terms energy: -145.609802
where:
bonds (distance) C4'-P energy: -24.916
bonds (distance) P-C4' energy: -25.179
flat angles C4'-P-C4' energy: -26.973
flat angles P-C4'-P energy: -20.876
tors. eta vs tors. theta energy: -47.665
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 200
Temperature: 1.200000
Total energy: -540.260324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.260324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.497976 (E_RNA)
where:
Base-Base interactions energy: -399.969
where: short stacking energy: -154.321
Base-Backbone interact. energy: -0.088
local terms energy: -140.728098
where:
bonds (distance) C4'-P energy: -17.263
bonds (distance) P-C4' energy: -24.165
flat angles C4'-P-C4' energy: -30.783
flat angles P-C4'-P energy: -20.206
tors. eta vs tors. theta energy: -48.311
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 200
Temperature: 1.250000
Total energy: -543.887144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.887144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.109116 (E_RNA)
where:
Base-Base interactions energy: -403.948
where: short stacking energy: -159.996
Base-Backbone interact. energy: -0.222
local terms energy: -139.939485
where:
bonds (distance) C4'-P energy: -21.054
bonds (distance) P-C4' energy: -24.638
flat angles C4'-P-C4' energy: -28.176
flat angles P-C4'-P energy: -20.369
tors. eta vs tors. theta energy: -45.702
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: 9, replica: 8
=====================================
Write number: 200
Temperature: 1.300000
Total energy: -463.548126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.548126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.304472 (E_RNA)
where:
Base-Base interactions energy: -351.989
where: short stacking energy: -128.756
Base-Backbone interact. energy: -0.243
local terms energy: -116.072868
where:
bonds (distance) C4'-P energy: -17.569
bonds (distance) P-C4' energy: -23.277
flat angles C4'-P-C4' energy: -28.709
flat angles P-C4'-P energy: -11.977
tors. eta vs tors. theta energy: -34.541
Dist. restrs. and SS energy: 4.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 200
Temperature: 1.350000
Total energy: -516.618859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.618859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.848176 (E_RNA)
where:
Base-Base interactions energy: -383.179
where: short stacking energy: -146.932
Base-Backbone interact. energy: -0.501
local terms energy: -133.194594
where:
bonds (distance) C4'-P energy: -21.379
bonds (distance) P-C4' energy: -20.165
flat angles C4'-P-C4' energy: -28.456
flat angles P-C4'-P energy: -19.661
tors. eta vs tors. theta energy: -43.534
Dist. restrs. and SS energy: 0.229 (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: 9
=====================================
Write number: 201
Temperature: 0.900000
Total energy: -601.522709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.522709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.735574 (E_RNA)
where:
Base-Base interactions energy: -438.532
where: short stacking energy: -178.538
Base-Backbone interact. energy: -0.002
local terms energy: -163.724633
where:
bonds (distance) C4'-P energy: -28.749
bonds (distance) P-C4' energy: -23.158
flat angles C4'-P-C4' energy: -32.773
flat angles P-C4'-P energy: -26.679
tors. eta vs tors. theta energy: -52.367
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 201
Temperature: 0.950000
Total energy: -583.350594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.350594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.599126 (E_RNA)
where:
Base-Base interactions energy: -419.993
where: short stacking energy: -165.599
Base-Backbone interact. energy: -0.590
local terms energy: -164.122760
where:
bonds (distance) C4'-P energy: -28.503
bonds (distance) P-C4' energy: -28.273
flat angles C4'-P-C4' energy: -33.522
flat angles P-C4'-P energy: -24.739
tors. eta vs tors. theta energy: -49.086
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.107 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 201
Temperature: 1.000000
Total energy: -568.533238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.533238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.590559 (E_RNA)
where:
Base-Base interactions energy: -413.295
where: short stacking energy: -163.443
Base-Backbone interact. energy: -0.002
local terms energy: -155.293652
where:
bonds (distance) C4'-P energy: -24.968
bonds (distance) P-C4' energy: -24.924
flat angles C4'-P-C4' energy: -33.998
flat angles P-C4'-P energy: -24.975
tors. eta vs tors. theta energy: -46.429
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 201
Temperature: 1.050000
Total energy: -567.954073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.954073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.038085 (E_RNA)
where:
Base-Base interactions energy: -414.585
where: short stacking energy: -167.032
Base-Backbone interact. energy: -0.020
local terms energy: -154.445697
where:
bonds (distance) C4'-P energy: -22.521
bonds (distance) P-C4' energy: -26.737
flat angles C4'-P-C4' energy: -32.097
flat angles P-C4'-P energy: -26.180
tors. eta vs tors. theta energy: -46.911
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.012 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 201
Temperature: 1.100000
Total energy: -563.910900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.910900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.205623 (E_RNA)
where:
Base-Base interactions energy: -411.544
where: short stacking energy: -161.238
Base-Backbone interact. energy: -0.019
local terms energy: -152.643082
where:
bonds (distance) C4'-P energy: -23.167
bonds (distance) P-C4' energy: -27.537
flat angles C4'-P-C4' energy: -32.785
flat angles P-C4'-P energy: -25.106
tors. eta vs tors. theta energy: -44.049
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 201
Temperature: 1.150000
Total energy: -559.526771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.526771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.645433 (E_RNA)
where:
Base-Base interactions energy: -419.502
where: short stacking energy: -163.746
Base-Backbone interact. energy: -0.002
local terms energy: -140.141478
where:
bonds (distance) C4'-P energy: -22.624
bonds (distance) P-C4' energy: -19.824
flat angles C4'-P-C4' energy: -28.114
flat angles P-C4'-P energy: -20.681
tors. eta vs tors. theta energy: -48.898
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: 7, replica: 2
=====================================
Write number: 201
Temperature: 1.200000
Total energy: -540.277236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.277236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.429885 (E_RNA)
where:
Base-Base interactions energy: -397.870
where: short stacking energy: -153.703
Base-Backbone interact. energy: -0.222
local terms energy: -142.337932
where:
bonds (distance) C4'-P energy: -22.802
bonds (distance) P-C4' energy: -23.938
flat angles C4'-P-C4' energy: -26.680
flat angles P-C4'-P energy: -21.170
tors. eta vs tors. theta energy: -47.749
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 201
Temperature: 1.250000
Total energy: -548.346416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.346416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.960877 (E_RNA)
where:
Base-Base interactions energy: -398.009
where: short stacking energy: -164.570
Base-Backbone interact. energy: -0.654
local terms energy: -150.297782
where:
bonds (distance) C4'-P energy: -21.821
bonds (distance) P-C4' energy: -28.942
flat angles C4'-P-C4' energy: -31.667
flat angles P-C4'-P energy: -20.934
tors. eta vs tors. theta energy: -46.935
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: 9, replica: 8
=====================================
Write number: 201
Temperature: 1.300000
Total energy: -479.065323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.065323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.775328 (E_RNA)
where:
Base-Base interactions energy: -354.743
where: short stacking energy: -134.112
Base-Backbone interact. energy: 4.361
local terms energy: -131.657536
where:
bonds (distance) C4'-P energy: -20.506
bonds (distance) P-C4' energy: -27.881
flat angles C4'-P-C4' energy: -32.363
flat angles P-C4'-P energy: -17.381
tors. eta vs tors. theta energy: -33.526
Dist. restrs. and SS energy: 1.710 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.264 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 201
Temperature: 1.350000
Total energy: -522.923282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.923282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.509647 (E_RNA)
where:
Base-Base interactions energy: -381.879
where: short stacking energy: -146.938
Base-Backbone interact. energy: -0.026
local terms energy: -141.604703
where:
bonds (distance) C4'-P energy: -23.159
bonds (distance) P-C4' energy: -25.854
flat angles C4'-P-C4' energy: -25.222
flat angles P-C4'-P energy: -22.682
tors. eta vs tors. theta energy: -44.688
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: 1, replica: 9
=====================================
Write number: 202
Temperature: 0.900000
Total energy: -594.465759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.465759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.589231 (E_RNA)
where:
Base-Base interactions energy: -427.123
where: short stacking energy: -172.704
Base-Backbone interact. energy: -0.239
local terms energy: -167.512154
where:
bonds (distance) C4'-P energy: -26.823
bonds (distance) P-C4' energy: -31.255
flat angles C4'-P-C4' energy: -33.788
flat angles P-C4'-P energy: -25.943
tors. eta vs tors. theta energy: -49.704
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 202
Temperature: 0.950000
Total energy: -590.161458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.161458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.499885 (E_RNA)
where:
Base-Base interactions energy: -430.766
where: short stacking energy: -171.770
Base-Backbone interact. energy: -0.158
local terms energy: -160.126298
where:
bonds (distance) C4'-P energy: -27.489
bonds (distance) P-C4' energy: -31.824
flat angles C4'-P-C4' energy: -30.978
flat angles P-C4'-P energy: -21.141
tors. eta vs tors. theta energy: -48.694
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.550 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 202
Temperature: 1.000000
Total energy: -573.628015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.628015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.999541 (E_RNA)
where:
Base-Base interactions energy: -417.588
where: short stacking energy: -164.568
Base-Backbone interact. energy: -0.008
local terms energy: -156.646494
where:
bonds (distance) C4'-P energy: -27.821
bonds (distance) P-C4' energy: -26.765
flat angles C4'-P-C4' energy: -31.993
flat angles P-C4'-P energy: -20.925
tors. eta vs tors. theta energy: -49.144
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 202
Temperature: 1.050000
Total energy: -568.777989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.777989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.258717 (E_RNA)
where:
Base-Base interactions energy: -405.798
where: short stacking energy: -156.588
Base-Backbone interact. energy: -0.299
local terms energy: -163.161388
where:
bonds (distance) C4'-P energy: -29.012
bonds (distance) P-C4' energy: -30.206
flat angles C4'-P-C4' energy: -33.142
flat angles P-C4'-P energy: -24.425
tors. eta vs tors. theta energy: -46.377
Dist. restrs. and SS energy: 0.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 202
Temperature: 1.100000
Total energy: -554.962899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.962899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.752133 (E_RNA)
where:
Base-Base interactions energy: -396.891
where: short stacking energy: -158.394
Base-Backbone interact. energy: 0.462
local terms energy: -159.323038
where:
bonds (distance) C4'-P energy: -29.273
bonds (distance) P-C4' energy: -24.881
flat angles C4'-P-C4' energy: -31.097
flat angles P-C4'-P energy: -27.025
tors. eta vs tors. theta energy: -47.048
Dist. restrs. and SS energy: 0.789 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 202
Temperature: 1.150000
Total energy: -549.321954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.321954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.749446 (E_RNA)
where:
Base-Base interactions energy: -407.115
where: short stacking energy: -159.602
Base-Backbone interact. energy: -0.123
local terms energy: -142.512088
where:
bonds (distance) C4'-P energy: -24.491
bonds (distance) P-C4' energy: -21.012
flat angles C4'-P-C4' energy: -30.376
flat angles P-C4'-P energy: -21.863
tors. eta vs tors. theta energy: -44.770
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: 202
Temperature: 1.200000
Total energy: -549.047737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.047737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.587364 (E_RNA)
where:
Base-Base interactions energy: -403.908
where: short stacking energy: -162.287
Base-Backbone interact. energy: 0.011
local terms energy: -145.689714
where:
bonds (distance) C4'-P energy: -27.309
bonds (distance) P-C4' energy: -27.894
flat angles C4'-P-C4' energy: -28.803
flat angles P-C4'-P energy: -16.057
tors. eta vs tors. theta energy: -45.626
Dist. restrs. and SS energy: 0.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 202
Temperature: 1.250000
Total energy: -539.477457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.477457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.745387 (E_RNA)
where:
Base-Base interactions energy: -396.599
where: short stacking energy: -150.475
Base-Backbone interact. energy: -0.005
local terms energy: -143.141120
where:
bonds (distance) C4'-P energy: -24.562
bonds (distance) P-C4' energy: -21.123
flat angles C4'-P-C4' energy: -33.751
flat angles P-C4'-P energy: -18.650
tors. eta vs tors. theta energy: -45.055
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 202
Temperature: 1.300000
Total energy: -532.938330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.938330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.272075 (E_RNA)
where:
Base-Base interactions energy: -389.982
where: short stacking energy: -152.866
Base-Backbone interact. energy: -0.603
local terms energy: -142.687545
where:
bonds (distance) C4'-P energy: -27.261
bonds (distance) P-C4' energy: -26.882
flat angles C4'-P-C4' energy: -28.030
flat angles P-C4'-P energy: -17.192
tors. eta vs tors. theta energy: -43.322
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: 8
=====================================
Write number: 202
Temperature: 1.350000
Total energy: -462.314244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.314244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.109945 (E_RNA)
where:
Base-Base interactions energy: -342.206
where: short stacking energy: -124.800
Base-Backbone interact. energy: -0.386
local terms energy: -122.517870
where:
bonds (distance) C4'-P energy: -22.860
bonds (distance) P-C4' energy: -16.589
flat angles C4'-P-C4' energy: -26.755
flat angles P-C4'-P energy: -21.379
tors. eta vs tors. theta energy: -34.935
Dist. restrs. and SS energy: 2.796 (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: 9
=====================================
Write number: 203
Temperature: 0.900000
Total energy: -587.255059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.255059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.372781 (E_RNA)
where:
Base-Base interactions energy: -428.862
where: short stacking energy: -172.152
Base-Backbone interact. energy: -0.188
local terms energy: -158.322010
where:
bonds (distance) C4'-P energy: -28.390
bonds (distance) P-C4' energy: -27.360
flat angles C4'-P-C4' energy: -33.555
flat angles P-C4'-P energy: -23.122
tors. eta vs tors. theta energy: -45.895
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 203
Temperature: 0.950000
Total energy: -589.166559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.166559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.223877 (E_RNA)
where:
Base-Base interactions energy: -428.143
where: short stacking energy: -171.510
Base-Backbone interact. energy: -0.007
local terms energy: -161.073364
where:
bonds (distance) C4'-P energy: -28.244
bonds (distance) P-C4' energy: -28.330
flat angles C4'-P-C4' energy: -31.454
flat angles P-C4'-P energy: -24.886
tors. eta vs tors. theta energy: -48.159
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 203
Temperature: 1.000000
Total energy: -568.136805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.136805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.504897 (E_RNA)
where:
Base-Base interactions energy: -408.155
where: short stacking energy: -164.921
Base-Backbone interact. energy: -0.010
local terms energy: -160.340348
where:
bonds (distance) C4'-P energy: -24.630
bonds (distance) P-C4' energy: -27.669
flat angles C4'-P-C4' energy: -35.471
flat angles P-C4'-P energy: -21.944
tors. eta vs tors. theta energy: -50.627
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: 4, replica: 5
=====================================
Write number: 203
Temperature: 1.050000
Total energy: -572.906793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.906793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.211271 (E_RNA)
where:
Base-Base interactions energy: -422.641
where: short stacking energy: -167.544
Base-Backbone interact. energy: -0.001
local terms energy: -150.569423
where:
bonds (distance) C4'-P energy: -22.453
bonds (distance) P-C4' energy: -25.134
flat angles C4'-P-C4' energy: -30.283
flat angles P-C4'-P energy: -27.027
tors. eta vs tors. theta energy: -45.671
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: 6
=====================================
Write number: 203
Temperature: 1.100000
Total energy: -560.591315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.591315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.868607 (E_RNA)
where:
Base-Base interactions energy: -408.456
where: short stacking energy: -152.217
Base-Backbone interact. energy: -0.286
local terms energy: -152.126419
where:
bonds (distance) C4'-P energy: -24.063
bonds (distance) P-C4' energy: -25.178
flat angles C4'-P-C4' energy: -30.778
flat angles P-C4'-P energy: -25.005
tors. eta vs tors. theta energy: -47.103
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: 6, replica: 3
=====================================
Write number: 203
Temperature: 1.150000
Total energy: -564.716791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.716791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.376262 (E_RNA)
where:
Base-Base interactions energy: -409.681
where: short stacking energy: -165.256
Base-Backbone interact. energy: -0.239
local terms energy: -155.456260
where:
bonds (distance) C4'-P energy: -21.791
bonds (distance) P-C4' energy: -25.505
flat angles C4'-P-C4' energy: -33.614
flat angles P-C4'-P energy: -24.326
tors. eta vs tors. theta energy: -50.220
Dist. restrs. and SS energy: 0.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 203
Temperature: 1.200000
Total energy: -532.438619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.438619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.932377 (E_RNA)
where:
Base-Base interactions energy: -395.504
where: short stacking energy: -157.000
Base-Backbone interact. energy: -0.355
local terms energy: -138.300482
where:
bonds (distance) C4'-P energy: -19.471
bonds (distance) P-C4' energy: -23.974
flat angles C4'-P-C4' energy: -31.828
flat angles P-C4'-P energy: -18.879
tors. eta vs tors. theta energy: -44.148
Dist. restrs. and SS energy: 0.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.228 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 203
Temperature: 1.250000
Total energy: -539.045338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.045338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.375666 (E_RNA)
where:
Base-Base interactions energy: -402.601
where: short stacking energy: -159.137
Base-Backbone interact. energy: -0.167
local terms energy: -137.955502
where:
bonds (distance) C4'-P energy: -24.996
bonds (distance) P-C4' energy: -24.480
flat angles C4'-P-C4' energy: -27.325
flat angles P-C4'-P energy: -18.367
tors. eta vs tors. theta energy: -42.787
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.348 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 203
Temperature: 1.300000
Total energy: -535.039514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.039514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.915396 (E_RNA)
where:
Base-Base interactions energy: -379.224
where: short stacking energy: -153.235
Base-Backbone interact. energy: -0.005
local terms energy: -157.298063
where:
bonds (distance) C4'-P energy: -28.002
bonds (distance) P-C4' energy: -32.115
flat angles C4'-P-C4' energy: -31.338
flat angles P-C4'-P energy: -19.495
tors. eta vs tors. theta energy: -46.349
Dist. restrs. and SS energy: 0.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 203
Temperature: 1.350000
Total energy: -439.965109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.965109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.902729 (E_RNA)
where:
Base-Base interactions energy: -326.484
where: short stacking energy: -117.240
Base-Backbone interact. energy: 0.209
local terms energy: -115.626938
where:
bonds (distance) C4'-P energy: -21.269
bonds (distance) P-C4' energy: -20.854
flat angles C4'-P-C4' energy: -29.710
flat angles P-C4'-P energy: -11.114
tors. eta vs tors. theta energy: -32.680
Dist. restrs. and SS energy: 1.938 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 204
Temperature: 0.900000
Total energy: -586.645673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.645673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.909923 (E_RNA)
where:
Base-Base interactions energy: -421.134
where: short stacking energy: -172.699
Base-Backbone interact. energy: -0.183
local terms energy: -165.593379
where:
bonds (distance) C4'-P energy: -25.410
bonds (distance) P-C4' energy: -34.272
flat angles C4'-P-C4' energy: -33.283
flat angles P-C4'-P energy: -23.367
tors. eta vs tors. theta energy: -49.261
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: 2, replica: 9
=====================================
Write number: 204
Temperature: 0.950000
Total energy: -590.414543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.414543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.546211 (E_RNA)
where:
Base-Base interactions energy: -426.701
where: short stacking energy: -171.150
Base-Backbone interact. energy: -0.001
local terms energy: -163.844629
where:
bonds (distance) C4'-P energy: -26.540
bonds (distance) P-C4' energy: -31.189
flat angles C4'-P-C4' energy: -33.245
flat angles P-C4'-P energy: -24.138
tors. eta vs tors. theta energy: -48.734
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: 5
=====================================
Write number: 204
Temperature: 1.000000
Total energy: -575.974891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.974891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.079808 (E_RNA)
where:
Base-Base interactions energy: -413.391
where: short stacking energy: -165.501
Base-Backbone interact. energy: -0.618
local terms energy: -162.071309
where:
bonds (distance) C4'-P energy: -25.283
bonds (distance) P-C4' energy: -30.788
flat angles C4'-P-C4' energy: -31.823
flat angles P-C4'-P energy: -25.177
tors. eta vs tors. theta energy: -48.999
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 204
Temperature: 1.050000
Total energy: -565.233797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.233797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.536850 (E_RNA)
where:
Base-Base interactions energy: -419.290
where: short stacking energy: -168.089
Base-Backbone interact. energy: -0.214
local terms energy: -146.032518
where:
bonds (distance) C4'-P energy: -23.317
bonds (distance) P-C4' energy: -28.739
flat angles C4'-P-C4' energy: -24.422
flat angles P-C4'-P energy: -22.308
tors. eta vs tors. theta energy: -47.247
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 204
Temperature: 1.100000
Total energy: -563.852066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.852066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.320425 (E_RNA)
where:
Base-Base interactions energy: -422.104
where: short stacking energy: -171.900
Base-Backbone interact. energy: -0.157
local terms energy: -142.059583
where:
bonds (distance) C4'-P energy: -23.602
bonds (distance) P-C4' energy: -18.135
flat angles C4'-P-C4' energy: -29.486
flat angles P-C4'-P energy: -23.399
tors. eta vs tors. theta energy: -47.437
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: 6, replica: 3
=====================================
Write number: 204
Temperature: 1.150000
Total energy: -568.100594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.100594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.321412 (E_RNA)
where:
Base-Base interactions energy: -406.630
where: short stacking energy: -157.711
Base-Backbone interact. energy: 0.435
local terms energy: -162.125863
where:
bonds (distance) C4'-P energy: -29.218
bonds (distance) P-C4' energy: -29.698
flat angles C4'-P-C4' energy: -29.978
flat angles P-C4'-P energy: -28.286
tors. eta vs tors. theta energy: -44.946
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: 7, replica: 1
=====================================
Write number: 204
Temperature: 1.200000
Total energy: -544.081705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.081705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.427881 (E_RNA)
where:
Base-Base interactions energy: -392.733
where: short stacking energy: -156.285
Base-Backbone interact. energy: -0.000
local terms energy: -151.694623
where:
bonds (distance) C4'-P energy: -29.157
bonds (distance) P-C4' energy: -20.975
flat angles C4'-P-C4' energy: -31.896
flat angles P-C4'-P energy: -22.912
tors. eta vs tors. theta energy: -46.755
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: 2
=====================================
Write number: 204
Temperature: 1.250000
Total energy: -536.930349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.930349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.277068 (E_RNA)
where:
Base-Base interactions energy: -399.879
where: short stacking energy: -156.246
Base-Backbone interact. energy: -0.006
local terms energy: -137.391903
where:
bonds (distance) C4'-P energy: -26.671
bonds (distance) P-C4' energy: -19.308
flat angles C4'-P-C4' energy: -19.732
flat angles P-C4'-P energy: -24.508
tors. eta vs tors. theta energy: -47.173
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: 9, replica: 4
=====================================
Write number: 204
Temperature: 1.300000
Total energy: -527.104616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.104616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.414250 (E_RNA)
where:
Base-Base interactions energy: -393.276
where: short stacking energy: -150.490
Base-Backbone interact. energy: -0.018
local terms energy: -134.293407
where:
bonds (distance) C4'-P energy: -21.296
bonds (distance) P-C4' energy: -24.744
flat angles C4'-P-C4' energy: -28.144
flat angles P-C4'-P energy: -17.560
tors. eta vs tors. theta energy: -42.550
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 204
Temperature: 1.350000
Total energy: -452.664282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.664282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.022702 (E_RNA)
where:
Base-Base interactions energy: -344.557
where: short stacking energy: -130.094
Base-Backbone interact. energy: -0.097
local terms energy: -109.368548
where:
bonds (distance) C4'-P energy: -18.650
bonds (distance) P-C4' energy: -19.116
flat angles C4'-P-C4' energy: -26.820
flat angles P-C4'-P energy: -9.949
tors. eta vs tors. theta energy: -34.834
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: 1, replica: 10
=====================================
Write number: 205
Temperature: 0.900000
Total energy: -597.129187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.129187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.271337 (E_RNA)
where:
Base-Base interactions energy: -425.865
where: short stacking energy: -168.959
Base-Backbone interact. energy: -0.001
local terms energy: -171.405675
where:
bonds (distance) C4'-P energy: -30.475
bonds (distance) P-C4' energy: -32.901
flat angles C4'-P-C4' energy: -34.585
flat angles P-C4'-P energy: -22.531
tors. eta vs tors. theta energy: -50.914
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: 2, replica: 5
=====================================
Write number: 205
Temperature: 0.950000
Total energy: -590.672834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.672834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.884299 (E_RNA)
where:
Base-Base interactions energy: -422.534
where: short stacking energy: -173.217
Base-Backbone interact. energy: -0.258
local terms energy: -168.092459
where:
bonds (distance) C4'-P energy: -26.707
bonds (distance) P-C4' energy: -28.163
flat angles C4'-P-C4' energy: -35.882
flat angles P-C4'-P energy: -26.461
tors. eta vs tors. theta energy: -50.880
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 205
Temperature: 1.000000
Total energy: -575.931925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.931925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.106509 (E_RNA)
where:
Base-Base interactions energy: -424.065
where: short stacking energy: -168.366
Base-Backbone interact. energy: -0.001
local terms energy: -152.040974
where:
bonds (distance) C4'-P energy: -20.604
bonds (distance) P-C4' energy: -26.693
flat angles C4'-P-C4' energy: -32.641
flat angles P-C4'-P energy: -22.791
tors. eta vs tors. theta energy: -49.312
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: 6
=====================================
Write number: 205
Temperature: 1.050000
Total energy: -563.809106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.809106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.062435 (E_RNA)
where:
Base-Base interactions energy: -404.559
where: short stacking energy: -158.382
Base-Backbone interact. energy: -0.008
local terms energy: -159.495067
where:
bonds (distance) C4'-P energy: -27.267
bonds (distance) P-C4' energy: -23.978
flat angles C4'-P-C4' energy: -33.189
flat angles P-C4'-P energy: -27.111
tors. eta vs tors. theta energy: -47.950
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: 7
=====================================
Write number: 205
Temperature: 1.100000
Total energy: -567.056297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.056297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.514222 (E_RNA)
where:
Base-Base interactions energy: -416.877
where: short stacking energy: -172.756
Base-Backbone interact. energy: -0.063
local terms energy: -151.020698
where:
bonds (distance) C4'-P energy: -14.351
bonds (distance) P-C4' energy: -30.131
flat angles C4'-P-C4' energy: -34.075
flat angles P-C4'-P energy: -23.382
tors. eta vs tors. theta energy: -49.083
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 205
Temperature: 1.150000
Total energy: -553.608853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.608853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.013236 (E_RNA)
where:
Base-Base interactions energy: -411.456
where: short stacking energy: -164.091
Base-Backbone interact. energy: -0.001
local terms energy: -142.823992
where:
bonds (distance) C4'-P energy: -26.344
bonds (distance) P-C4' energy: -20.568
flat angles C4'-P-C4' energy: -29.614
flat angles P-C4'-P energy: -20.605
tors. eta vs tors. theta energy: -45.694
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 205
Temperature: 1.200000
Total energy: -554.566354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.566354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.637954 (E_RNA)
where:
Base-Base interactions energy: -406.434
where: short stacking energy: -158.728
Base-Backbone interact. energy: -0.171
local terms energy: -148.177940
where:
bonds (distance) C4'-P energy: -22.853
bonds (distance) P-C4' energy: -28.300
flat angles C4'-P-C4' energy: -27.515
flat angles P-C4'-P energy: -22.701
tors. eta vs tors. theta energy: -46.808
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 205
Temperature: 1.250000
Total energy: -545.633337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.633337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.170369 (E_RNA)
where:
Base-Base interactions energy: -404.650
where: short stacking energy: -163.842
Base-Backbone interact. energy: -0.001
local terms energy: -141.634284
where:
bonds (distance) C4'-P energy: -24.898
bonds (distance) P-C4' energy: -21.384
flat angles C4'-P-C4' energy: -28.436
flat angles P-C4'-P energy: -22.870
tors. eta vs tors. theta energy: -44.045
Dist. restrs. and SS energy: 0.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 205
Temperature: 1.300000
Total energy: -533.137554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.137554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.417139 (E_RNA)
where:
Base-Base interactions energy: -386.034
where: short stacking energy: -147.085
Base-Backbone interact. energy: -0.026
local terms energy: -147.356562
where:
bonds (distance) C4'-P energy: -30.173
bonds (distance) P-C4' energy: -20.003
flat angles C4'-P-C4' energy: -29.019
flat angles P-C4'-P energy: -23.656
tors. eta vs tors. theta energy: -44.506
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: 10, replica: 8
=====================================
Write number: 205
Temperature: 1.350000
Total energy: -451.225437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.225437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.848924 (E_RNA)
where:
Base-Base interactions energy: -330.087
where: short stacking energy: -127.610
Base-Backbone interact. energy: -0.323
local terms energy: -121.439043
where:
bonds (distance) C4'-P energy: -19.377
bonds (distance) P-C4' energy: -23.752
flat angles C4'-P-C4' energy: -29.569
flat angles P-C4'-P energy: -18.235
tors. eta vs tors. theta energy: -30.507
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: 1, replica: 5
=====================================
Write number: 206
Temperature: 0.900000
Total energy: -592.325432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.325432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.513184 (E_RNA)
where:
Base-Base interactions energy: -425.559
where: short stacking energy: -168.655
Base-Backbone interact. energy: -0.020
local terms energy: -166.933921
where:
bonds (distance) C4'-P energy: -22.669
bonds (distance) P-C4' energy: -32.083
flat angles C4'-P-C4' energy: -35.782
flat angles P-C4'-P energy: -28.454
tors. eta vs tors. theta energy: -47.945
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 206
Temperature: 0.950000
Total energy: -589.450285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.450285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.610868 (E_RNA)
where:
Base-Base interactions energy: -429.385
where: short stacking energy: -169.016
Base-Backbone interact. energy: -0.042
local terms energy: -160.242884
where:
bonds (distance) C4'-P energy: -21.872
bonds (distance) P-C4' energy: -30.002
flat angles C4'-P-C4' energy: -35.072
flat angles P-C4'-P energy: -22.304
tors. eta vs tors. theta energy: -50.993
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 206
Temperature: 1.000000
Total energy: -584.608713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.608713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.676579 (E_RNA)
where:
Base-Base interactions energy: -419.187
where: short stacking energy: -165.975
Base-Backbone interact. energy: -0.488
local terms energy: -165.002160
where:
bonds (distance) C4'-P energy: -28.296
bonds (distance) P-C4' energy: -28.229
flat angles C4'-P-C4' energy: -32.484
flat angles P-C4'-P energy: -25.776
tors. eta vs tors. theta energy: -50.217
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: 9
=====================================
Write number: 206
Temperature: 1.050000
Total energy: -570.447081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.447081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.559325 (E_RNA)
where:
Base-Base interactions energy: -411.282
where: short stacking energy: -165.728
Base-Backbone interact. energy: -0.001
local terms energy: -159.276596
where:
bonds (distance) C4'-P energy: -23.614
bonds (distance) P-C4' energy: -29.137
flat angles C4'-P-C4' energy: -33.822
flat angles P-C4'-P energy: -21.789
tors. eta vs tors. theta energy: -50.915
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 206
Temperature: 1.100000
Total energy: -551.597417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.597417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.806253 (E_RNA)
where:
Base-Base interactions energy: -402.453
where: short stacking energy: -157.403
Base-Backbone interact. energy: -0.001
local terms energy: -149.352310
where:
bonds (distance) C4'-P energy: -23.479
bonds (distance) P-C4' energy: -25.710
flat angles C4'-P-C4' energy: -32.114
flat angles P-C4'-P energy: -21.199
tors. eta vs tors. theta energy: -46.851
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: 7
=====================================
Write number: 206
Temperature: 1.150000
Total energy: -551.168004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.168004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.425806 (E_RNA)
where:
Base-Base interactions energy: -404.700
where: short stacking energy: -156.765
Base-Backbone interact. energy: -0.105
local terms energy: -146.621634
where:
bonds (distance) C4'-P energy: -24.551
bonds (distance) P-C4' energy: -24.879
flat angles C4'-P-C4' energy: -32.350
flat angles P-C4'-P energy: -21.397
tors. eta vs tors. theta energy: -43.443
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 206
Temperature: 1.200000
Total energy: -546.166036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.166036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.442781 (E_RNA)
where:
Base-Base interactions energy: -404.392
where: short stacking energy: -161.582
Base-Backbone interact. energy: -0.563
local terms energy: -141.488136
where:
bonds (distance) C4'-P energy: -23.295
bonds (distance) P-C4' energy: -21.737
flat angles C4'-P-C4' energy: -30.477
flat angles P-C4'-P energy: -19.448
tors. eta vs tors. theta energy: -46.532
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: 4
=====================================
Write number: 206
Temperature: 1.250000
Total energy: -537.770200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.770200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.141747 (E_RNA)
where:
Base-Base interactions energy: -389.922
where: short stacking energy: -151.194
Base-Backbone interact. energy: -0.217
local terms energy: -148.539347
where:
bonds (distance) C4'-P energy: -21.362
bonds (distance) P-C4' energy: -29.461
flat angles C4'-P-C4' energy: -28.555
flat angles P-C4'-P energy: -20.897
tors. eta vs tors. theta energy: -48.265
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 206
Temperature: 1.300000
Total energy: -521.454133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.454133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.661614 (E_RNA)
where:
Base-Base interactions energy: -381.870
where: short stacking energy: -145.233
Base-Backbone interact. energy: -0.176
local terms energy: -139.615372
where:
bonds (distance) C4'-P energy: -25.900
bonds (distance) P-C4' energy: -24.267
flat angles C4'-P-C4' energy: -28.612
flat angles P-C4'-P energy: -17.128
tors. eta vs tors. theta energy: -43.709
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: 10, replica: 8
=====================================
Write number: 206
Temperature: 1.350000
Total energy: -455.407423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.407423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.106871 (E_RNA)
where:
Base-Base interactions energy: -341.064
where: short stacking energy: -122.787
Base-Backbone interact. energy: -0.372
local terms energy: -115.670650
where:
bonds (distance) C4'-P energy: -17.749
bonds (distance) P-C4' energy: -25.755
flat angles C4'-P-C4' energy: -23.553
flat angles P-C4'-P energy: -18.333
tors. eta vs tors. theta energy: -30.282
Dist. restrs. and SS energy: 1.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 207
Temperature: 0.900000
Total energy: -587.375536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.375536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.516060 (E_RNA)
where:
Base-Base interactions energy: -427.144
where: short stacking energy: -168.988
Base-Backbone interact. energy: -0.074
local terms energy: -160.298277
where:
bonds (distance) C4'-P energy: -26.830
bonds (distance) P-C4' energy: -30.487
flat angles C4'-P-C4' energy: -32.246
flat angles P-C4'-P energy: -22.878
tors. eta vs tors. theta energy: -47.857
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 207
Temperature: 0.950000
Total energy: -584.522455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.522455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.060590 (E_RNA)
where:
Base-Base interactions energy: -427.297
where: short stacking energy: -172.559
Base-Backbone interact. energy: -0.290
local terms energy: -157.473999
where:
bonds (distance) C4'-P energy: -26.823
bonds (distance) P-C4' energy: -28.421
flat angles C4'-P-C4' energy: -30.039
flat angles P-C4'-P energy: -23.894
tors. eta vs tors. theta energy: -48.297
Dist. restrs. and SS energy: 0.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 207
Temperature: 1.000000
Total energy: -579.087922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.087922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.431293 (E_RNA)
where:
Base-Base interactions energy: -426.756
where: short stacking energy: -172.400
Base-Backbone interact. energy: -0.130
local terms energy: -152.544541
where:
bonds (distance) C4'-P energy: -21.473
bonds (distance) P-C4' energy: -28.481
flat angles C4'-P-C4' energy: -32.559
flat angles P-C4'-P energy: -21.940
tors. eta vs tors. theta energy: -48.091
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: 207
Temperature: 1.050000
Total energy: -561.502878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.502878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.863566 (E_RNA)
where:
Base-Base interactions energy: -408.186
where: short stacking energy: -163.073
Base-Backbone interact. energy: -0.001
local terms energy: -153.676908
where:
bonds (distance) C4'-P energy: -22.885
bonds (distance) P-C4' energy: -30.387
flat angles C4'-P-C4' energy: -32.294
flat angles P-C4'-P energy: -24.297
tors. eta vs tors. theta energy: -43.815
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: 9
=====================================
Write number: 207
Temperature: 1.100000
Total energy: -564.854160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.854160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.138426 (E_RNA)
where:
Base-Base interactions energy: -404.383
where: short stacking energy: -159.890
Base-Backbone interact. energy: -0.000
local terms energy: -160.755631
where:
bonds (distance) C4'-P energy: -24.794
bonds (distance) P-C4' energy: -29.525
flat angles C4'-P-C4' energy: -33.241
flat angles P-C4'-P energy: -26.938
tors. eta vs tors. theta energy: -46.258
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: 6, replica: 7
=====================================
Write number: 207
Temperature: 1.150000
Total energy: -536.860202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.860202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.304756 (E_RNA)
where:
Base-Base interactions energy: -403.887
where: short stacking energy: -157.283
Base-Backbone interact. energy: -0.183
local terms energy: -133.235361
where:
bonds (distance) C4'-P energy: -17.658
bonds (distance) P-C4' energy: -21.095
flat angles C4'-P-C4' energy: -29.859
flat angles P-C4'-P energy: -22.525
tors. eta vs tors. theta energy: -42.098
Dist. restrs. and SS energy: 0.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 207
Temperature: 1.200000
Total energy: -530.994753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.994753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.490956 (E_RNA)
where:
Base-Base interactions energy: -396.938
where: short stacking energy: -150.837
Base-Backbone interact. energy: -0.002
local terms energy: -134.550597
where:
bonds (distance) C4'-P energy: -23.698
bonds (distance) P-C4' energy: -16.229
flat angles C4'-P-C4' energy: -29.728
flat angles P-C4'-P energy: -19.255
tors. eta vs tors. theta energy: -45.640
Dist. restrs. and SS energy: 0.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 207
Temperature: 1.250000
Total energy: -528.091224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.091224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.557405 (E_RNA)
where:
Base-Base interactions energy: -395.245
where: short stacking energy: -146.251
Base-Backbone interact. energy: -0.608
local terms energy: -134.960398
where:
bonds (distance) C4'-P energy: -22.835
bonds (distance) P-C4' energy: -22.581
flat angles C4'-P-C4' energy: -25.542
flat angles P-C4'-P energy: -20.457
tors. eta vs tors. theta energy: -43.546
Dist. restrs. and SS energy: 0.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.256 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 207
Temperature: 1.300000
Total energy: -529.106774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.106774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.868908 (E_RNA)
where:
Base-Base interactions energy: -393.850
where: short stacking energy: -150.612
Base-Backbone interact. energy: -0.005
local terms energy: -136.988210
where:
bonds (distance) C4'-P energy: -22.096
bonds (distance) P-C4' energy: -22.986
flat angles C4'-P-C4' energy: -26.381
flat angles P-C4'-P energy: -22.184
tors. eta vs tors. theta energy: -43.341
Dist. restrs. and SS energy: 0.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.975 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 207
Temperature: 1.350000
Total energy: -480.205475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.205475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.619439 (E_RNA)
where:
Base-Base interactions energy: -355.941
where: short stacking energy: -136.074
Base-Backbone interact. energy: -0.998
local terms energy: -125.858967
where:
bonds (distance) C4'-P energy: -24.185
bonds (distance) P-C4' energy: -18.533
flat angles C4'-P-C4' energy: -27.346
flat angles P-C4'-P energy: -17.446
tors. eta vs tors. theta energy: -38.349
Dist. restrs. and SS energy: 2.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 208
Temperature: 0.900000
Total energy: -591.879442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.879442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.994703 (E_RNA)
where:
Base-Base interactions energy: -427.774
where: short stacking energy: -171.368
Base-Backbone interact. energy: -0.004
local terms energy: -164.217027
where:
bonds (distance) C4'-P energy: -25.324
bonds (distance) P-C4' energy: -29.684
flat angles C4'-P-C4' energy: -30.974
flat angles P-C4'-P energy: -27.948
tors. eta vs tors. theta energy: -50.287
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: 208
Temperature: 0.950000
Total energy: -579.809786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.809786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.075108 (E_RNA)
where:
Base-Base interactions energy: -418.813
where: short stacking energy: -169.950
Base-Backbone interact. energy: -0.241
local terms energy: -161.021214
where:
bonds (distance) C4'-P energy: -27.877
bonds (distance) P-C4' energy: -25.421
flat angles C4'-P-C4' energy: -34.522
flat angles P-C4'-P energy: -23.794
tors. eta vs tors. theta energy: -49.407
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 208
Temperature: 1.000000
Total energy: -581.399994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.399994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.012203 (E_RNA)
where:
Base-Base interactions energy: -417.325
where: short stacking energy: -167.917
Base-Backbone interact. energy: -0.247
local terms energy: -164.440101
where:
bonds (distance) C4'-P energy: -27.529
bonds (distance) P-C4' energy: -29.443
flat angles C4'-P-C4' energy: -35.637
flat angles P-C4'-P energy: -24.038
tors. eta vs tors. theta energy: -47.793
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: 4, replica: 3
=====================================
Write number: 208
Temperature: 1.050000
Total energy: -567.066549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.066549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.289128 (E_RNA)
where:
Base-Base interactions energy: -408.652
where: short stacking energy: -169.712
Base-Backbone interact. energy: -0.003
local terms energy: -158.896750
where:
bonds (distance) C4'-P energy: -29.054
bonds (distance) P-C4' energy: -26.415
flat angles C4'-P-C4' energy: -33.055
flat angles P-C4'-P energy: -19.631
tors. eta vs tors. theta energy: -50.741
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 208
Temperature: 1.100000
Total energy: -552.782882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.782882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.956009 (E_RNA)
where:
Base-Base interactions energy: -407.557
where: short stacking energy: -156.157
Base-Backbone interact. energy: 2.432
local terms energy: -147.831140
where:
bonds (distance) C4'-P energy: -25.849
bonds (distance) P-C4' energy: -26.118
flat angles C4'-P-C4' energy: -28.651
flat angles P-C4'-P energy: -22.182
tors. eta vs tors. theta energy: -45.030
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: 6, replica: 9
=====================================
Write number: 208
Temperature: 1.150000
Total energy: -552.203525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.203525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.266576 (E_RNA)
where:
Base-Base interactions energy: -412.521
where: short stacking energy: -163.257
Base-Backbone interact. energy: -0.001
local terms energy: -139.745405
where:
bonds (distance) C4'-P energy: -24.112
bonds (distance) P-C4' energy: -20.174
flat angles C4'-P-C4' energy: -29.614
flat angles P-C4'-P energy: -18.575
tors. eta vs tors. theta energy: -47.270
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: 7, replica: 2
=====================================
Write number: 208
Temperature: 1.200000
Total energy: -529.055746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.055746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.512575 (E_RNA)
where:
Base-Base interactions energy: -389.356
where: short stacking energy: -160.000
Base-Backbone interact. energy: -0.010
local terms energy: -140.146804
where:
bonds (distance) C4'-P energy: -23.747
bonds (distance) P-C4' energy: -26.652
flat angles C4'-P-C4' energy: -28.930
flat angles P-C4'-P energy: -12.486
tors. eta vs tors. theta energy: -48.331
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: 1
=====================================
Write number: 208
Temperature: 1.250000
Total energy: -530.304700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.304700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.074800 (E_RNA)
where:
Base-Base interactions energy: -396.314
where: short stacking energy: -155.220
Base-Backbone interact. energy: -0.008
local terms energy: -134.753408
where:
bonds (distance) C4'-P energy: -22.411
bonds (distance) P-C4' energy: -14.501
flat angles C4'-P-C4' energy: -30.800
flat angles P-C4'-P energy: -19.841
tors. eta vs tors. theta energy: -47.200
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: 9, replica: 4
=====================================
Write number: 208
Temperature: 1.300000
Total energy: -534.877920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.877920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.075421 (E_RNA)
where:
Base-Base interactions energy: -399.334
where: short stacking energy: -156.416
Base-Backbone interact. energy: -0.013
local terms energy: -136.054761
where:
bonds (distance) C4'-P energy: -20.700
bonds (distance) P-C4' energy: -23.999
flat angles C4'-P-C4' energy: -28.087
flat angles P-C4'-P energy: -20.091
tors. eta vs tors. theta energy: -43.178
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 208
Temperature: 1.350000
Total energy: -446.972908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.972908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.417286 (E_RNA)
where:
Base-Base interactions energy: -332.832
where: short stacking energy: -123.848
Base-Backbone interact. energy: -0.130
local terms energy: -116.542123
where:
bonds (distance) C4'-P energy: -21.190
bonds (distance) P-C4' energy: -19.320
flat angles C4'-P-C4' energy: -24.346
flat angles P-C4'-P energy: -19.288
tors. eta vs tors. theta energy: -32.398
Dist. restrs. and SS energy: 2.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 209
Temperature: 0.900000
Total energy: -592.316441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.316441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.521547 (E_RNA)
where:
Base-Base interactions energy: -432.210
where: short stacking energy: -173.051
Base-Backbone interact. energy: -0.001
local terms energy: -160.310836
where:
bonds (distance) C4'-P energy: -27.538
bonds (distance) P-C4' energy: -29.015
flat angles C4'-P-C4' energy: -33.435
flat angles P-C4'-P energy: -22.831
tors. eta vs tors. theta energy: -47.492
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 209
Temperature: 0.950000
Total energy: -598.519354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.519354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.797082 (E_RNA)
where:
Base-Base interactions energy: -430.065
where: short stacking energy: -173.744
Base-Backbone interact. energy: -0.009
local terms energy: -168.722986
where:
bonds (distance) C4'-P energy: -26.370
bonds (distance) P-C4' energy: -33.202
flat angles C4'-P-C4' energy: -36.503
flat angles P-C4'-P energy: -22.735
tors. eta vs tors. theta energy: -49.913
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 209
Temperature: 1.000000
Total energy: -573.592145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.592145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.771558 (E_RNA)
where:
Base-Base interactions energy: -413.403
where: short stacking energy: -166.967
Base-Backbone interact. energy: -0.003
local terms energy: -160.366100
where:
bonds (distance) C4'-P energy: -28.546
bonds (distance) P-C4' energy: -29.763
flat angles C4'-P-C4' energy: -31.787
flat angles P-C4'-P energy: -19.418
tors. eta vs tors. theta energy: -50.852
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 209
Temperature: 1.050000
Total energy: -562.701619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.701619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.862532 (E_RNA)
where:
Base-Base interactions energy: -414.050
where: short stacking energy: -164.421
Base-Backbone interact. energy: -0.373
local terms energy: -149.952299
where:
bonds (distance) C4'-P energy: -21.602
bonds (distance) P-C4' energy: -26.419
flat angles C4'-P-C4' energy: -33.355
flat angles P-C4'-P energy: -22.808
tors. eta vs tors. theta energy: -45.768
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.513 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 209
Temperature: 1.100000
Total energy: -548.868593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.868593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.001932 (E_RNA)
where:
Base-Base interactions energy: -397.287
where: short stacking energy: -152.758
Base-Backbone interact. energy: -0.002
local terms energy: -151.713028
where:
bonds (distance) C4'-P energy: -26.314
bonds (distance) P-C4' energy: -27.127
flat angles C4'-P-C4' energy: -29.964
flat angles P-C4'-P energy: -22.347
tors. eta vs tors. theta energy: -45.962
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: 9
=====================================
Write number: 209
Temperature: 1.150000
Total energy: -549.605113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.605113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.856667 (E_RNA)
where:
Base-Base interactions energy: -396.848
where: short stacking energy: -143.982
Base-Backbone interact. energy: -0.004
local terms energy: -153.004432
where:
bonds (distance) C4'-P energy: -25.085
bonds (distance) P-C4' energy: -28.717
flat angles C4'-P-C4' energy: -34.327
flat angles P-C4'-P energy: -20.118
tors. eta vs tors. theta energy: -44.758
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: 2
=====================================
Write number: 209
Temperature: 1.200000
Total energy: -548.541008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.541008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.903272 (E_RNA)
where:
Base-Base interactions energy: -394.697
where: short stacking energy: -155.514
Base-Backbone interact. energy: -0.297
local terms energy: -153.909270
where:
bonds (distance) C4'-P energy: -28.021
bonds (distance) P-C4' energy: -28.236
flat angles C4'-P-C4' energy: -28.875
flat angles P-C4'-P energy: -22.203
tors. eta vs tors. theta energy: -46.574
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: 8, replica: 4
=====================================
Write number: 209
Temperature: 1.250000
Total energy: -539.614627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.614627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.519922 (E_RNA)
where:
Base-Base interactions energy: -394.405
where: short stacking energy: -156.562
Base-Backbone interact. energy: -0.248
local terms energy: -145.866487
where:
bonds (distance) C4'-P energy: -22.752
bonds (distance) P-C4' energy: -21.934
flat angles C4'-P-C4' energy: -31.219
flat angles P-C4'-P energy: -21.072
tors. eta vs tors. theta energy: -48.889
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: 9, replica: 1
=====================================
Write number: 209
Temperature: 1.300000
Total energy: -527.848681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.848681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.312971 (E_RNA)
where:
Base-Base interactions energy: -387.083
where: short stacking energy: -141.236
Base-Backbone interact. energy: -0.076
local terms energy: -141.153850
where:
bonds (distance) C4'-P energy: -25.554
bonds (distance) P-C4' energy: -23.497
flat angles C4'-P-C4' energy: -32.788
flat angles P-C4'-P energy: -18.340
tors. eta vs tors. theta energy: -40.975
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: 8
=====================================
Write number: 209
Temperature: 1.350000
Total energy: -463.033651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.033651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.420912 (E_RNA)
where:
Base-Base interactions energy: -336.950
where: short stacking energy: -121.390
Base-Backbone interact. energy: -0.033
local terms energy: -128.437506
where:
bonds (distance) C4'-P energy: -24.438
bonds (distance) P-C4' energy: -25.982
flat angles C4'-P-C4' energy: -30.349
flat angles P-C4'-P energy: -18.889
tors. eta vs tors. theta energy: -28.778
Dist. restrs. and SS energy: 2.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 210
Temperature: 0.900000
Total energy: -604.213941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.213941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.458252 (E_RNA)
where:
Base-Base interactions energy: -432.019
where: short stacking energy: -172.049
Base-Backbone interact. energy: -0.003
local terms energy: -172.436377
where:
bonds (distance) C4'-P energy: -28.524
bonds (distance) P-C4' energy: -28.504
flat angles C4'-P-C4' energy: -36.291
flat angles P-C4'-P energy: -28.190
tors. eta vs tors. theta energy: -50.928
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: 5
=====================================
Write number: 210
Temperature: 0.950000
Total energy: -583.970087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.970087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.558514 (E_RNA)
where:
Base-Base interactions energy: -414.146
where: short stacking energy: -167.765
Base-Backbone interact. energy: -0.001
local terms energy: -170.411771
where:
bonds (distance) C4'-P energy: -32.944
bonds (distance) P-C4' energy: -29.703
flat angles C4'-P-C4' energy: -32.411
flat angles P-C4'-P energy: -26.481
tors. eta vs tors. theta energy: -48.872
Dist. restrs. and SS energy: 0.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 210
Temperature: 1.000000
Total energy: -564.931648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.931648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.544226 (E_RNA)
where:
Base-Base interactions energy: -418.173
where: short stacking energy: -171.643
Base-Backbone interact. energy: -0.001
local terms energy: -147.369774
where:
bonds (distance) C4'-P energy: -27.849
bonds (distance) P-C4' energy: -18.366
flat angles C4'-P-C4' energy: -30.759
flat angles P-C4'-P energy: -25.289
tors. eta vs tors. theta energy: -45.107
Dist. restrs. and SS energy: 0.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 210
Temperature: 1.050000
Total energy: -569.331233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.331233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.405858 (E_RNA)
where:
Base-Base interactions energy: -420.558
where: short stacking energy: -162.950
Base-Backbone interact. energy: -0.015
local terms energy: -148.832200
where:
bonds (distance) C4'-P energy: -21.201
bonds (distance) P-C4' energy: -26.186
flat angles C4'-P-C4' energy: -32.218
flat angles P-C4'-P energy: -18.783
tors. eta vs tors. theta energy: -50.444
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: 9
=====================================
Write number: 210
Temperature: 1.100000
Total energy: -568.917350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.917350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.104510 (E_RNA)
where:
Base-Base interactions energy: -411.461
where: short stacking energy: -164.619
Base-Backbone interact. energy: -0.001
local terms energy: -157.642712
where:
bonds (distance) C4'-P energy: -21.494
bonds (distance) P-C4' energy: -28.422
flat angles C4'-P-C4' energy: -35.326
flat angles P-C4'-P energy: -23.476
tors. eta vs tors. theta energy: -48.924
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 210
Temperature: 1.150000
Total energy: -551.255917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.255917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.430603 (E_RNA)
where:
Base-Base interactions energy: -403.483
where: short stacking energy: -162.514
Base-Backbone interact. energy: -0.013
local terms energy: -147.975771
where:
bonds (distance) C4'-P energy: -19.472
bonds (distance) P-C4' energy: -24.100
flat angles C4'-P-C4' energy: -31.458
flat angles P-C4'-P energy: -24.937
tors. eta vs tors. theta energy: -48.009
Dist. restrs. and SS energy: 0.175 (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: 4
=====================================
Write number: 210
Temperature: 1.200000
Total energy: -549.356601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.356601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.687518 (E_RNA)
where:
Base-Base interactions energy: -400.302
where: short stacking energy: -159.435
Base-Backbone interact. energy: -0.170
local terms energy: -149.215454
where:
bonds (distance) C4'-P energy: -22.882
bonds (distance) P-C4' energy: -27.745
flat angles C4'-P-C4' energy: -32.665
flat angles P-C4'-P energy: -20.894
tors. eta vs tors. theta energy: -45.029
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: 2
=====================================
Write number: 210
Temperature: 1.250000
Total energy: -523.740100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.740100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.910993 (E_RNA)
where:
Base-Base interactions energy: -398.334
where: short stacking energy: -152.453
Base-Backbone interact. energy: 0.067
local terms energy: -125.643542
where:
bonds (distance) C4'-P energy: -23.013
bonds (distance) P-C4' energy: -17.418
flat angles C4'-P-C4' energy: -26.851
flat angles P-C4'-P energy: -17.888
tors. eta vs tors. theta energy: -40.474
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: 9, replica: 1
=====================================
Write number: 210
Temperature: 1.300000
Total energy: -534.370567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.370567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.829456 (E_RNA)
where:
Base-Base interactions energy: -399.319
where: short stacking energy: -155.564
Base-Backbone interact. energy: -0.028
local terms energy: -135.495544
where:
bonds (distance) C4'-P energy: -17.781
bonds (distance) P-C4' energy: -23.335
flat angles C4'-P-C4' energy: -28.965
flat angles P-C4'-P energy: -20.238
tors. eta vs tors. theta energy: -45.177
Dist. restrs. and SS energy: 0.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 210
Temperature: 1.350000
Total energy: -451.514728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.514728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.354054 (E_RNA)
where:
Base-Base interactions energy: -335.330
where: short stacking energy: -128.150
Base-Backbone interact. energy: -0.103
local terms energy: -121.921058
where:
bonds (distance) C4'-P energy: -27.181
bonds (distance) P-C4' energy: -22.056
flat angles C4'-P-C4' energy: -24.663
flat angles P-C4'-P energy: -14.909
tors. eta vs tors. theta energy: -33.111
Dist. restrs. and SS energy: 5.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 211
Temperature: 0.900000
Total energy: -591.267505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.267505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.463047 (E_RNA)
where:
Base-Base interactions energy: -431.361
where: short stacking energy: -171.980
Base-Backbone interact. energy: -0.000
local terms energy: -160.101551
where:
bonds (distance) C4'-P energy: -19.753
bonds (distance) P-C4' energy: -27.862
flat angles C4'-P-C4' energy: -33.384
flat angles P-C4'-P energy: -28.104
tors. eta vs tors. theta energy: -50.999
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: 2, replica: 5
=====================================
Write number: 211
Temperature: 0.950000
Total energy: -582.060970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.060970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.668157 (E_RNA)
where:
Base-Base interactions energy: -423.333
where: short stacking energy: -166.484
Base-Backbone interact. energy: -0.361
local terms energy: -158.974135
where:
bonds (distance) C4'-P energy: -25.150
bonds (distance) P-C4' energy: -29.045
flat angles C4'-P-C4' energy: -33.296
flat angles P-C4'-P energy: -24.313
tors. eta vs tors. theta energy: -47.170
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: 3, replica: 3
=====================================
Write number: 211
Temperature: 1.000000
Total energy: -566.539841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.539841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.842559 (E_RNA)
where:
Base-Base interactions energy: -414.395
where: short stacking energy: -164.507
Base-Backbone interact. energy: -0.218
local terms energy: -155.126264
where:
bonds (distance) C4'-P energy: -21.441
bonds (distance) P-C4' energy: -27.782
flat angles C4'-P-C4' energy: -30.717
flat angles P-C4'-P energy: -24.977
tors. eta vs tors. theta energy: -50.209
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.897 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 211
Temperature: 1.050000
Total energy: -573.827981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.827981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.941335 (E_RNA)
where:
Base-Base interactions energy: -413.712
where: short stacking energy: -164.666
Base-Backbone interact. energy: -0.005
local terms energy: -160.223907
where:
bonds (distance) C4'-P energy: -23.920
bonds (distance) P-C4' energy: -29.875
flat angles C4'-P-C4' energy: -34.147
flat angles P-C4'-P energy: -24.811
tors. eta vs tors. theta energy: -47.471
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: 6
=====================================
Write number: 211
Temperature: 1.100000
Total energy: -567.472775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.472775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.672332 (E_RNA)
where:
Base-Base interactions energy: -420.535
where: short stacking energy: -168.712
Base-Backbone interact. energy: -0.170
local terms energy: -146.967925
where:
bonds (distance) C4'-P energy: -25.809
bonds (distance) P-C4' energy: -21.639
flat angles C4'-P-C4' energy: -30.657
flat angles P-C4'-P energy: -21.265
tors. eta vs tors. theta energy: -47.598
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: 7
=====================================
Write number: 211
Temperature: 1.150000
Total energy: -558.728955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.728955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.986704 (E_RNA)
where:
Base-Base interactions energy: -407.415
where: short stacking energy: -168.646
Base-Backbone interact. energy: -0.417
local terms energy: -151.155197
where:
bonds (distance) C4'-P energy: -28.536
bonds (distance) P-C4' energy: -24.296
flat angles C4'-P-C4' energy: -28.343
flat angles P-C4'-P energy: -20.807
tors. eta vs tors. theta energy: -49.174
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 211
Temperature: 1.200000
Total energy: -545.561289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.561289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.928833 (E_RNA)
where:
Base-Base interactions energy: -406.953
where: short stacking energy: -161.437
Base-Backbone interact. energy: -0.332
local terms energy: -138.644668
where:
bonds (distance) C4'-P energy: -27.698
bonds (distance) P-C4' energy: -24.591
flat angles C4'-P-C4' energy: -28.112
flat angles P-C4'-P energy: -14.653
tors. eta vs tors. theta energy: -43.592
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: 8, replica: 2
=====================================
Write number: 211
Temperature: 1.250000
Total energy: -534.661732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.661732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.227343 (E_RNA)
where:
Base-Base interactions energy: -397.657
where: short stacking energy: -154.835
Base-Backbone interact. energy: -0.697
local terms energy: -136.873087
where:
bonds (distance) C4'-P energy: -24.833
bonds (distance) P-C4' energy: -15.357
flat angles C4'-P-C4' energy: -32.932
flat angles P-C4'-P energy: -17.709
tors. eta vs tors. theta energy: -46.041
Dist. restrs. and SS energy: 0.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 211
Temperature: 1.300000
Total energy: -536.973275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.973275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.147715 (E_RNA)
where:
Base-Base interactions energy: -387.255
where: short stacking energy: -152.235
Base-Backbone interact. energy: -0.053
local terms energy: -149.839470
where:
bonds (distance) C4'-P energy: -24.260
bonds (distance) P-C4' energy: -31.825
flat angles C4'-P-C4' energy: -28.480
flat angles P-C4'-P energy: -19.605
tors. eta vs tors. theta energy: -45.670
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: 10, replica: 8
=====================================
Write number: 211
Temperature: 1.350000
Total energy: -448.731552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.731552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.983506 (E_RNA)
where:
Base-Base interactions energy: -343.236
where: short stacking energy: -129.917
Base-Backbone interact. energy: -0.016
local terms energy: -107.731839
where:
bonds (distance) C4'-P energy: -17.382
bonds (distance) P-C4' energy: -18.196
flat angles C4'-P-C4' energy: -27.633
flat angles P-C4'-P energy: -13.052
tors. eta vs tors. theta energy: -31.469
Dist. restrs. and SS energy: 2.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 212
Temperature: 0.900000
Total energy: -602.822457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.822457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.882015 (E_RNA)
where:
Base-Base interactions energy: -426.234
where: short stacking energy: -170.945
Base-Backbone interact. energy: -0.002
local terms energy: -176.646447
where:
bonds (distance) C4'-P energy: -27.876
bonds (distance) P-C4' energy: -35.458
flat angles C4'-P-C4' energy: -35.651
flat angles P-C4'-P energy: -27.082
tors. eta vs tors. theta energy: -50.580
Dist. restrs. and SS energy: 0.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 212
Temperature: 0.950000
Total energy: -586.286681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.286681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.489937 (E_RNA)
where:
Base-Base interactions energy: -421.280
where: short stacking energy: -170.404
Base-Backbone interact. energy: -0.002
local terms energy: -165.208481
where:
bonds (distance) C4'-P energy: -27.253
bonds (distance) P-C4' energy: -30.430
flat angles C4'-P-C4' energy: -33.826
flat angles P-C4'-P energy: -23.927
tors. eta vs tors. theta energy: -49.774
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 212
Temperature: 1.000000
Total energy: -567.970250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.970250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.111097 (E_RNA)
where:
Base-Base interactions energy: -420.693
where: short stacking energy: -166.778
Base-Backbone interact. energy: -0.936
local terms energy: -146.481822
where:
bonds (distance) C4'-P energy: -20.609
bonds (distance) P-C4' energy: -27.379
flat angles C4'-P-C4' energy: -29.397
flat angles P-C4'-P energy: -18.590
tors. eta vs tors. theta energy: -50.507
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 212
Temperature: 1.050000
Total energy: -570.589884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.589884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.804440 (E_RNA)
where:
Base-Base interactions energy: -410.203
where: short stacking energy: -160.663
Base-Backbone interact. energy: -0.007
local terms energy: -161.051571
where:
bonds (distance) C4'-P energy: -28.543
bonds (distance) P-C4' energy: -27.364
flat angles C4'-P-C4' energy: -31.895
flat angles P-C4'-P energy: -23.847
tors. eta vs tors. theta energy: -49.402
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 212
Temperature: 1.100000
Total energy: -564.536434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.536434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.616014 (E_RNA)
where:
Base-Base interactions energy: -422.222
where: short stacking energy: -168.387
Base-Backbone interact. energy: -0.002
local terms energy: -142.392876
where:
bonds (distance) C4'-P energy: -25.698
bonds (distance) P-C4' energy: -20.314
flat angles C4'-P-C4' energy: -29.417
flat angles P-C4'-P energy: -18.149
tors. eta vs tors. theta energy: -48.815
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 212
Temperature: 1.150000
Total energy: -560.756469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.756469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.100732 (E_RNA)
where:
Base-Base interactions energy: -404.599
where: short stacking energy: -162.294
Base-Backbone interact. energy: -0.289
local terms energy: -156.213002
where:
bonds (distance) C4'-P energy: -27.179
bonds (distance) P-C4' energy: -24.965
flat angles C4'-P-C4' energy: -33.243
flat angles P-C4'-P energy: -22.892
tors. eta vs tors. theta energy: -47.934
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: 4
=====================================
Write number: 212
Temperature: 1.200000
Total energy: -547.759470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.759470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.013027 (E_RNA)
where:
Base-Base interactions energy: -403.497
where: short stacking energy: -158.196
Base-Backbone interact. energy: -0.002
local terms energy: -144.513616
where:
bonds (distance) C4'-P energy: -22.822
bonds (distance) P-C4' energy: -19.562
flat angles C4'-P-C4' energy: -32.867
flat angles P-C4'-P energy: -21.865
tors. eta vs tors. theta energy: -47.397
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 212
Temperature: 1.250000
Total energy: -541.972776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.972776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.314848 (E_RNA)
where:
Base-Base interactions energy: -396.362
where: short stacking energy: -152.444
Base-Backbone interact. energy: -0.004
local terms energy: -145.949035
where:
bonds (distance) C4'-P energy: -23.805
bonds (distance) P-C4' energy: -28.141
flat angles C4'-P-C4' energy: -26.506
flat angles P-C4'-P energy: -21.542
tors. eta vs tors. theta energy: -45.955
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: 9, replica: 1
=====================================
Write number: 212
Temperature: 1.300000
Total energy: -527.376174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.376174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.566464 (E_RNA)
where:
Base-Base interactions energy: -394.749
where: short stacking energy: -156.839
Base-Backbone interact. energy: -0.112
local terms energy: -132.705590
where:
bonds (distance) C4'-P energy: -28.250
bonds (distance) P-C4' energy: -17.989
flat angles C4'-P-C4' energy: -31.832
flat angles P-C4'-P energy: -11.372
tors. eta vs tors. theta energy: -43.262
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 212
Temperature: 1.350000
Total energy: -438.674466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.674466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.464413 (E_RNA)
where:
Base-Base interactions energy: -318.906
where: short stacking energy: -119.819
Base-Backbone interact. energy: -0.289
local terms energy: -128.302687
where:
bonds (distance) C4'-P energy: -22.549
bonds (distance) P-C4' energy: -28.230
flat angles C4'-P-C4' energy: -24.135
flat angles P-C4'-P energy: -22.468
tors. eta vs tors. theta energy: -30.921
Dist. restrs. and SS energy: 8.790 (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: 10
=====================================
Write number: 213
Temperature: 0.900000
Total energy: -597.857215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.857215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.946170 (E_RNA)
where:
Base-Base interactions energy: -428.514
where: short stacking energy: -173.565
Base-Backbone interact. energy: -0.002
local terms energy: -169.429873
where:
bonds (distance) C4'-P energy: -28.558
bonds (distance) P-C4' energy: -31.144
flat angles C4'-P-C4' energy: -34.455
flat angles P-C4'-P energy: -25.419
tors. eta vs tors. theta energy: -49.854
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: 9
=====================================
Write number: 213
Temperature: 0.950000
Total energy: -580.547040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.547040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.653445 (E_RNA)
where:
Base-Base interactions energy: -425.389
where: short stacking energy: -167.975
Base-Backbone interact. energy: -0.173
local terms energy: -155.091108
where:
bonds (distance) C4'-P energy: -31.306
bonds (distance) P-C4' energy: -23.805
flat angles C4'-P-C4' energy: -26.649
flat angles P-C4'-P energy: -23.095
tors. eta vs tors. theta energy: -50.236
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 213
Temperature: 1.000000
Total energy: -577.300696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.300696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.592795 (E_RNA)
where:
Base-Base interactions energy: -407.331
where: short stacking energy: -165.251
Base-Backbone interact. energy: -0.744
local terms energy: -169.517795
where:
bonds (distance) C4'-P energy: -28.549
bonds (distance) P-C4' energy: -33.850
flat angles C4'-P-C4' energy: -32.729
flat angles P-C4'-P energy: -24.632
tors. eta vs tors. theta energy: -49.758
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: 7
=====================================
Write number: 213
Temperature: 1.050000
Total energy: -575.728651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.728651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.075608 (E_RNA)
where:
Base-Base interactions energy: -423.461
where: short stacking energy: -171.423
Base-Backbone interact. energy: -1.209
local terms energy: -151.405969
where:
bonds (distance) C4'-P energy: -20.194
bonds (distance) P-C4' energy: -23.884
flat angles C4'-P-C4' energy: -31.703
flat angles P-C4'-P energy: -27.309
tors. eta vs tors. theta energy: -48.316
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: 3
=====================================
Write number: 213
Temperature: 1.100000
Total energy: -570.510264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.510264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.575029 (E_RNA)
where:
Base-Base interactions energy: -417.182
where: short stacking energy: -167.230
Base-Backbone interact. energy: -0.401
local terms energy: -154.850766
where:
bonds (distance) C4'-P energy: -25.800
bonds (distance) P-C4' energy: -27.440
flat angles C4'-P-C4' energy: -28.691
flat angles P-C4'-P energy: -22.986
tors. eta vs tors. theta energy: -49.933
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.859 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 213
Temperature: 1.150000
Total energy: -548.929119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.929119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.476883 (E_RNA)
where:
Base-Base interactions energy: -412.264
where: short stacking energy: -162.122
Base-Backbone interact. energy: -0.041
local terms energy: -137.171454
where:
bonds (distance) C4'-P energy: -23.278
bonds (distance) P-C4' energy: -25.435
flat angles C4'-P-C4' energy: -26.375
flat angles P-C4'-P energy: -18.003
tors. eta vs tors. theta energy: -44.081
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: 7, replica: 6
=====================================
Write number: 213
Temperature: 1.200000
Total energy: -558.440779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.440779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.655632 (E_RNA)
where:
Base-Base interactions energy: -407.665
where: short stacking energy: -159.255
Base-Backbone interact. energy: -0.129
local terms energy: -150.861274
where:
bonds (distance) C4'-P energy: -26.906
bonds (distance) P-C4' energy: -26.844
flat angles C4'-P-C4' energy: -27.506
flat angles P-C4'-P energy: -24.066
tors. eta vs tors. theta energy: -45.539
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 213
Temperature: 1.250000
Total energy: -539.028743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.028743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.130372 (E_RNA)
where:
Base-Base interactions energy: -400.627
where: short stacking energy: -156.041
Base-Backbone interact. energy: -0.020
local terms energy: -138.483534
where:
bonds (distance) C4'-P energy: -23.495
bonds (distance) P-C4' energy: -17.169
flat angles C4'-P-C4' energy: -31.400
flat angles P-C4'-P energy: -21.335
tors. eta vs tors. theta energy: -45.084
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: 9, replica: 2
=====================================
Write number: 213
Temperature: 1.300000
Total energy: -527.751433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.751433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.957797 (E_RNA)
where:
Base-Base interactions energy: -387.985
where: short stacking energy: -153.411
Base-Backbone interact. energy: -0.010
local terms energy: -139.962741
where:
bonds (distance) C4'-P energy: -23.585
bonds (distance) P-C4' energy: -23.038
flat angles C4'-P-C4' energy: -29.336
flat angles P-C4'-P energy: -18.171
tors. eta vs tors. theta energy: -45.832
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: 10, replica: 8
=====================================
Write number: 213
Temperature: 1.350000
Total energy: -456.782156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.782156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.498982 (E_RNA)
where:
Base-Base interactions energy: -328.376
where: short stacking energy: -128.877
Base-Backbone interact. energy: -1.378
local terms energy: -132.744792
where:
bonds (distance) C4'-P energy: -23.424
bonds (distance) P-C4' energy: -20.904
flat angles C4'-P-C4' energy: -32.997
flat angles P-C4'-P energy: -19.139
tors. eta vs tors. theta energy: -36.281
Dist. restrs. and SS energy: 5.717 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 214
Temperature: 0.900000
Total energy: -591.449890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.449890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.798208 (E_RNA)
where:
Base-Base interactions energy: -425.494
where: short stacking energy: -172.409
Base-Backbone interact. energy: -0.041
local terms energy: -166.262493
where:
bonds (distance) C4'-P energy: -28.296
bonds (distance) P-C4' energy: -32.550
flat angles C4'-P-C4' energy: -31.845
flat angles P-C4'-P energy: -25.424
tors. eta vs tors. theta energy: -48.147
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: 2, replica: 10
=====================================
Write number: 214
Temperature: 0.950000
Total energy: -591.285638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.285638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.433938 (E_RNA)
where:
Base-Base interactions energy: -433.251
where: short stacking energy: -171.964
Base-Backbone interact. energy: -0.010
local terms energy: -158.173072
where:
bonds (distance) C4'-P energy: -24.923
bonds (distance) P-C4' energy: -27.704
flat angles C4'-P-C4' energy: -31.557
flat angles P-C4'-P energy: -24.633
tors. eta vs tors. theta energy: -49.356
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 214
Temperature: 1.000000
Total energy: -582.867476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.867476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.168567 (E_RNA)
where:
Base-Base interactions energy: -425.298
where: short stacking energy: -172.007
Base-Backbone interact. energy: -0.595
local terms energy: -158.288789
where:
bonds (distance) C4'-P energy: -29.347
bonds (distance) P-C4' energy: -30.411
flat angles C4'-P-C4' energy: -26.266
flat angles P-C4'-P energy: -22.261
tors. eta vs tors. theta energy: -50.003
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.013 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 214
Temperature: 1.050000
Total energy: -562.777522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.777522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.013020 (E_RNA)
where:
Base-Base interactions energy: -414.023
where: short stacking energy: -164.294
Base-Backbone interact. energy: -0.014
local terms energy: -149.661272
where:
bonds (distance) C4'-P energy: -27.258
bonds (distance) P-C4' energy: -23.272
flat angles C4'-P-C4' energy: -29.926
flat angles P-C4'-P energy: -22.052
tors. eta vs tors. theta energy: -47.154
Dist. restrs. and SS energy: 0.235 (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: 3
=====================================
Write number: 214
Temperature: 1.100000
Total energy: -557.876783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.876783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.332629 (E_RNA)
where:
Base-Base interactions energy: -405.959
where: short stacking energy: -160.941
Base-Backbone interact. energy: -0.009
local terms energy: -152.569998
where:
bonds (distance) C4'-P energy: -24.036
bonds (distance) P-C4' energy: -27.536
flat angles C4'-P-C4' energy: -30.765
flat angles P-C4'-P energy: -24.692
tors. eta vs tors. theta energy: -45.542
Dist. restrs. and SS energy: 0.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 214
Temperature: 1.150000
Total energy: -544.828270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.828270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.079968 (E_RNA)
where:
Base-Base interactions energy: -407.659
where: short stacking energy: -156.750
Base-Backbone interact. energy: -0.139
local terms energy: -137.282054
where:
bonds (distance) C4'-P energy: -21.346
bonds (distance) P-C4' energy: -20.236
flat angles C4'-P-C4' energy: -29.445
flat angles P-C4'-P energy: -19.217
tors. eta vs tors. theta energy: -47.039
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 214
Temperature: 1.200000
Total energy: -550.925592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.925592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.006548 (E_RNA)
where:
Base-Base interactions energy: -404.692
where: short stacking energy: -155.601
Base-Backbone interact. energy: -0.058
local terms energy: -146.256284
where:
bonds (distance) C4'-P energy: -28.309
bonds (distance) P-C4' energy: -30.139
flat angles C4'-P-C4' energy: -24.045
flat angles P-C4'-P energy: -22.928
tors. eta vs tors. theta energy: -40.836
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: 8, replica: 6
=====================================
Write number: 214
Temperature: 1.250000
Total energy: -547.093407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.093407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.401767 (E_RNA)
where:
Base-Base interactions energy: -404.760
where: short stacking energy: -162.421
Base-Backbone interact. energy: -0.630
local terms energy: -142.011787
where:
bonds (distance) C4'-P energy: -23.903
bonds (distance) P-C4' energy: -22.874
flat angles C4'-P-C4' energy: -30.240
flat angles P-C4'-P energy: -20.686
tors. eta vs tors. theta energy: -44.308
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: 9, replica: 2
=====================================
Write number: 214
Temperature: 1.300000
Total energy: -516.521714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.521714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.430719 (E_RNA)
where:
Base-Base interactions energy: -386.282
where: short stacking energy: -153.418
Base-Backbone interact. energy: -0.002
local terms energy: -131.544108
where:
bonds (distance) C4'-P energy: -21.175
bonds (distance) P-C4' energy: -17.765
flat angles C4'-P-C4' energy: -27.749
flat angles P-C4'-P energy: -19.858
tors. eta vs tors. theta energy: -44.998
Dist. restrs. and SS energy: 0.909 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 214
Temperature: 1.350000
Total energy: -455.728522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.728522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.223276 (E_RNA)
where:
Base-Base interactions energy: -342.514
where: short stacking energy: -125.420
Base-Backbone interact. energy: -0.312
local terms energy: -116.397271
where:
bonds (distance) C4'-P energy: -16.837
bonds (distance) P-C4' energy: -24.963
flat angles C4'-P-C4' energy: -22.253
flat angles P-C4'-P energy: -16.599
tors. eta vs tors. theta energy: -35.745
Dist. restrs. and SS energy: 3.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 215
Temperature: 0.900000
Total energy: -590.457953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.457953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.576330 (E_RNA)
where:
Base-Base interactions energy: -432.690
where: short stacking energy: -173.932
Base-Backbone interact. energy: -0.156
local terms energy: -157.729899
where:
bonds (distance) C4'-P energy: -20.783
bonds (distance) P-C4' energy: -25.011
flat angles C4'-P-C4' energy: -36.468
flat angles P-C4'-P energy: -26.055
tors. eta vs tors. theta energy: -49.414
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 215
Temperature: 0.950000
Total energy: -583.213658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.213658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.703930 (E_RNA)
where:
Base-Base interactions energy: -420.825
where: short stacking energy: -171.231
Base-Backbone interact. energy: -0.285
local terms energy: -163.274655
where:
bonds (distance) C4'-P energy: -29.556
bonds (distance) P-C4' energy: -28.658
flat angles C4'-P-C4' energy: -30.330
flat angles P-C4'-P energy: -24.677
tors. eta vs tors. theta energy: -50.053
Dist. restrs. and SS energy: 0.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.681 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 215
Temperature: 1.000000
Total energy: -573.928466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.928466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.223034 (E_RNA)
where:
Base-Base interactions energy: -411.911
where: short stacking energy: -159.254
Base-Backbone interact. energy: -0.020
local terms energy: -162.292787
where:
bonds (distance) C4'-P energy: -26.639
bonds (distance) P-C4' energy: -27.904
flat angles C4'-P-C4' energy: -34.167
flat angles P-C4'-P energy: -25.492
tors. eta vs tors. theta energy: -48.090
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 215
Temperature: 1.050000
Total energy: -559.707939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.707939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.241382 (E_RNA)
where:
Base-Base interactions energy: -407.104
where: short stacking energy: -164.749
Base-Backbone interact. energy: -0.005
local terms energy: -153.132128
where:
bonds (distance) C4'-P energy: -27.220
bonds (distance) P-C4' energy: -22.402
flat angles C4'-P-C4' energy: -31.619
flat angles P-C4'-P energy: -23.771
tors. eta vs tors. theta energy: -48.120
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: 5, replica: 5
=====================================
Write number: 215
Temperature: 1.100000
Total energy: -567.894048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.894048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.043968 (E_RNA)
where:
Base-Base interactions energy: -415.549
where: short stacking energy: -165.699
Base-Backbone interact. energy: -0.220
local terms energy: -152.275261
where:
bonds (distance) C4'-P energy: -25.611
bonds (distance) P-C4' energy: -18.718
flat angles C4'-P-C4' energy: -33.902
flat angles P-C4'-P energy: -25.176
tors. eta vs tors. theta energy: -48.868
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: 4
=====================================
Write number: 215
Temperature: 1.150000
Total energy: -548.615271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.615271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.114399 (E_RNA)
where:
Base-Base interactions energy: -405.196
where: short stacking energy: -157.871
Base-Backbone interact. energy: -0.004
local terms energy: -143.914190
where:
bonds (distance) C4'-P energy: -21.707
bonds (distance) P-C4' energy: -21.990
flat angles C4'-P-C4' energy: -34.597
flat angles P-C4'-P energy: -22.440
tors. eta vs tors. theta energy: -43.182
Dist. restrs. and SS energy: 0.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 215
Temperature: 1.200000
Total energy: -540.528919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.528919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.786296 (E_RNA)
where:
Base-Base interactions energy: -400.975
where: short stacking energy: -160.511
Base-Backbone interact. energy: -0.002
local terms energy: -139.809471
where:
bonds (distance) C4'-P energy: -22.160
bonds (distance) P-C4' energy: -23.409
flat angles C4'-P-C4' energy: -29.837
flat angles P-C4'-P energy: -20.534
tors. eta vs tors. theta energy: -43.869
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 215
Temperature: 1.250000
Total energy: -522.161829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.161829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.432355 (E_RNA)
where:
Base-Base interactions energy: -397.939
where: short stacking energy: -156.951
Base-Backbone interact. energy: -0.029
local terms energy: -124.464837
where:
bonds (distance) C4'-P energy: -20.457
bonds (distance) P-C4' energy: -25.103
flat angles C4'-P-C4' energy: -24.246
flat angles P-C4'-P energy: -12.784
tors. eta vs tors. theta energy: -41.874
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: 6
=====================================
Write number: 215
Temperature: 1.300000
Total energy: -551.434285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.434285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.613874 (E_RNA)
where:
Base-Base interactions energy: -408.248
where: short stacking energy: -165.423
Base-Backbone interact. energy: -0.002
local terms energy: -143.364070
where:
bonds (distance) C4'-P energy: -8.294
bonds (distance) P-C4' energy: -27.973
flat angles C4'-P-C4' energy: -31.969
flat angles P-C4'-P energy: -25.550
tors. eta vs tors. theta energy: -49.577
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: 10, replica: 8
=====================================
Write number: 215
Temperature: 1.350000
Total energy: -456.252520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.252520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.137892 (E_RNA)
where:
Base-Base interactions energy: -335.995
where: short stacking energy: -122.166
Base-Backbone interact. energy: -0.250
local terms energy: -120.892936
where:
bonds (distance) C4'-P energy: -21.303
bonds (distance) P-C4' energy: -22.495
flat angles C4'-P-C4' energy: -21.724
flat angles P-C4'-P energy: -19.159
tors. eta vs tors. theta energy: -36.212
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: 1, replica: 9
=====================================
Write number: 216
Temperature: 0.900000
Total energy: -592.675152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.675152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.891827 (E_RNA)
where:
Base-Base interactions energy: -434.334
where: short stacking energy: -175.947
Base-Backbone interact. energy: -0.244
local terms energy: -160.395942
where:
bonds (distance) C4'-P energy: -26.889
bonds (distance) P-C4' energy: -25.583
flat angles C4'-P-C4' energy: -29.369
flat angles P-C4'-P energy: -27.784
tors. eta vs tors. theta energy: -50.770
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.083 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 216
Temperature: 0.950000
Total energy: -579.568533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.568533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.057983 (E_RNA)
where:
Base-Base interactions energy: -421.085
where: short stacking energy: -169.104
Base-Backbone interact. energy: -0.091
local terms energy: -158.882133
where:
bonds (distance) C4'-P energy: -30.888
bonds (distance) P-C4' energy: -25.013
flat angles C4'-P-C4' energy: -33.201
flat angles P-C4'-P energy: -21.219
tors. eta vs tors. theta energy: -48.561
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: 3, replica: 3
=====================================
Write number: 216
Temperature: 1.000000
Total energy: -564.337658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.337658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.614521 (E_RNA)
where:
Base-Base interactions energy: -405.334
where: short stacking energy: -158.504
Base-Backbone interact. energy: -0.002
local terms energy: -159.278898
where:
bonds (distance) C4'-P energy: -30.342
bonds (distance) P-C4' energy: -28.087
flat angles C4'-P-C4' energy: -35.335
flat angles P-C4'-P energy: -20.514
tors. eta vs tors. theta energy: -45.001
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: 4, replica: 10
=====================================
Write number: 216
Temperature: 1.050000
Total energy: -565.398440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.398440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.794710 (E_RNA)
where:
Base-Base interactions energy: -415.667
where: short stacking energy: -161.813
Base-Backbone interact. energy: -0.213
local terms energy: -149.914998
where:
bonds (distance) C4'-P energy: -25.547
bonds (distance) P-C4' energy: -20.800
flat angles C4'-P-C4' energy: -31.455
flat angles P-C4'-P energy: -21.705
tors. eta vs tors. theta energy: -50.408
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 216
Temperature: 1.100000
Total energy: -568.897882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.897882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.199946 (E_RNA)
where:
Base-Base interactions energy: -409.279
where: short stacking energy: -158.974
Base-Backbone interact. energy: -0.003
local terms energy: -159.918673
where:
bonds (distance) C4'-P energy: -28.134
bonds (distance) P-C4' energy: -30.388
flat angles C4'-P-C4' energy: -30.500
flat angles P-C4'-P energy: -22.072
tors. eta vs tors. theta energy: -48.825
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 216
Temperature: 1.150000
Total energy: -550.572659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.572659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.172381 (E_RNA)
where:
Base-Base interactions energy: -399.466
where: short stacking energy: -156.031
Base-Backbone interact. energy: -0.000
local terms energy: -151.706324
where:
bonds (distance) C4'-P energy: -26.746
bonds (distance) P-C4' energy: -27.348
flat angles C4'-P-C4' energy: -33.316
flat angles P-C4'-P energy: -17.937
tors. eta vs tors. theta energy: -46.360
Dist. restrs. and SS energy: 0.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 216
Temperature: 1.200000
Total energy: -550.583765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.583765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.697775 (E_RNA)
where:
Base-Base interactions energy: -404.435
where: short stacking energy: -161.156
Base-Backbone interact. energy: -0.002
local terms energy: -147.138414
where:
bonds (distance) C4'-P energy: -26.008
bonds (distance) P-C4' energy: -25.741
flat angles C4'-P-C4' energy: -28.132
flat angles P-C4'-P energy: -23.099
tors. eta vs tors. theta energy: -44.159
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.878 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 216
Temperature: 1.250000
Total energy: -531.313565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.313565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.497461 (E_RNA)
where:
Base-Base interactions energy: -380.586
where: short stacking energy: -143.132
Base-Backbone interact. energy: -0.001
local terms energy: -150.910664
where:
bonds (distance) C4'-P energy: -29.165
bonds (distance) P-C4' energy: -26.928
flat angles C4'-P-C4' energy: -32.903
flat angles P-C4'-P energy: -17.327
tors. eta vs tors. theta energy: -44.588
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 216
Temperature: 1.300000
Total energy: -497.441879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.441879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.672435 (E_RNA)
where:
Base-Base interactions energy: -363.800
where: short stacking energy: -134.199
Base-Backbone interact. energy: -0.098
local terms energy: -134.773759
where:
bonds (distance) C4'-P energy: -24.487
bonds (distance) P-C4' energy: -28.124
flat angles C4'-P-C4' energy: -26.245
flat angles P-C4'-P energy: -18.468
tors. eta vs tors. theta energy: -37.448
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: 10, replica: 6
=====================================
Write number: 216
Temperature: 1.350000
Total energy: -519.758610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.758610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.039886 (E_RNA)
where:
Base-Base interactions energy: -389.790
where: short stacking energy: -152.208
Base-Backbone interact. energy: -0.575
local terms energy: -129.675379
where:
bonds (distance) C4'-P energy: -22.150
bonds (distance) P-C4' energy: -10.908
flat angles C4'-P-C4' energy: -29.993
flat angles P-C4'-P energy: -22.597
tors. eta vs tors. theta energy: -44.027
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: 1, replica: 9
=====================================
Write number: 217
Temperature: 0.900000
Total energy: -594.905580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.905580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.197917 (E_RNA)
where:
Base-Base interactions energy: -432.240
where: short stacking energy: -177.992
Base-Backbone interact. energy: -0.001
local terms energy: -163.376655
where:
bonds (distance) C4'-P energy: -28.455
bonds (distance) P-C4' energy: -28.119
flat angles C4'-P-C4' energy: -33.383
flat angles P-C4'-P energy: -22.207
tors. eta vs tors. theta energy: -51.213
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 217
Temperature: 0.950000
Total energy: -579.618144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.618144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.175937 (E_RNA)
where:
Base-Base interactions energy: -416.805
where: short stacking energy: -170.654
Base-Backbone interact. energy: -0.004
local terms energy: -163.367082
where:
bonds (distance) C4'-P energy: -32.506
bonds (distance) P-C4' energy: -25.588
flat angles C4'-P-C4' energy: -33.848
flat angles P-C4'-P energy: -19.560
tors. eta vs tors. theta energy: -51.865
Dist. restrs. and SS energy: 0.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 217
Temperature: 1.000000
Total energy: -578.373981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.373981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.412166 (E_RNA)
where:
Base-Base interactions energy: -419.545
where: short stacking energy: -163.958
Base-Backbone interact. energy: -0.009
local terms energy: -158.858483
where:
bonds (distance) C4'-P energy: -25.412
bonds (distance) P-C4' energy: -31.000
flat angles C4'-P-C4' energy: -32.087
flat angles P-C4'-P energy: -22.345
tors. eta vs tors. theta energy: -48.015
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: 5
=====================================
Write number: 217
Temperature: 1.050000
Total energy: -569.982071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.982071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.193526 (E_RNA)
where:
Base-Base interactions energy: -407.353
where: short stacking energy: -166.190
Base-Backbone interact. energy: -0.636
local terms energy: -162.204038
where:
bonds (distance) C4'-P energy: -26.823
bonds (distance) P-C4' energy: -28.849
flat angles C4'-P-C4' energy: -32.289
flat angles P-C4'-P energy: -24.162
tors. eta vs tors. theta energy: -50.080
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 217
Temperature: 1.100000
Total energy: -559.834463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.834463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.578377 (E_RNA)
where:
Base-Base interactions energy: -410.392
where: short stacking energy: -164.179
Base-Backbone interact. energy: -0.003
local terms energy: -150.183380
where:
bonds (distance) C4'-P energy: -24.171
bonds (distance) P-C4' energy: -29.123
flat angles C4'-P-C4' energy: -34.032
flat angles P-C4'-P energy: -15.424
tors. eta vs tors. theta energy: -47.434
Dist. restrs. and SS energy: 0.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 217
Temperature: 1.150000
Total energy: -558.437799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.437799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.548060 (E_RNA)
where:
Base-Base interactions energy: -415.123
where: short stacking energy: -166.108
Base-Backbone interact. energy: -0.042
local terms energy: -144.285903
where:
bonds (distance) C4'-P energy: -26.653
bonds (distance) P-C4' energy: -19.946
flat angles C4'-P-C4' energy: -32.796
flat angles P-C4'-P energy: -17.418
tors. eta vs tors. theta energy: -47.473
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.902 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 217
Temperature: 1.200000
Total energy: -539.511502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.511502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.155854 (E_RNA)
where:
Base-Base interactions energy: -393.389
where: short stacking energy: -153.017
Base-Backbone interact. energy: 0.335
local terms energy: -147.101600
where:
bonds (distance) C4'-P energy: -27.141
bonds (distance) P-C4' energy: -22.089
flat angles C4'-P-C4' energy: -31.641
flat angles P-C4'-P energy: -20.358
tors. eta vs tors. theta energy: -45.873
Dist. restrs. and SS energy: 0.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 217
Temperature: 1.250000
Total energy: -513.532858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.532858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.846493 (E_RNA)
where:
Base-Base interactions energy: -368.936
where: short stacking energy: -140.454
Base-Backbone interact. energy: -1.207
local terms energy: -143.703720
where:
bonds (distance) C4'-P energy: -22.242
bonds (distance) P-C4' energy: -25.020
flat angles C4'-P-C4' energy: -34.067
flat angles P-C4'-P energy: -25.178
tors. eta vs tors. theta energy: -37.196
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 217
Temperature: 1.300000
Total energy: -532.430308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.430308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.746764 (E_RNA)
where:
Base-Base interactions energy: -390.465
where: short stacking energy: -146.787
Base-Backbone interact. energy: -0.002
local terms energy: -142.279285
where:
bonds (distance) C4'-P energy: -22.148
bonds (distance) P-C4' energy: -30.583
flat angles C4'-P-C4' energy: -27.624
flat angles P-C4'-P energy: -21.036
tors. eta vs tors. theta energy: -40.889
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: 10, replica: 6
=====================================
Write number: 217
Temperature: 1.350000
Total energy: -511.126427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.126427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.694297 (E_RNA)
where:
Base-Base interactions energy: -383.513
where: short stacking energy: -144.884
Base-Backbone interact. energy: -0.097
local terms energy: -128.083958
where:
bonds (distance) C4'-P energy: -20.370
bonds (distance) P-C4' energy: -17.251
flat angles C4'-P-C4' energy: -29.067
flat angles P-C4'-P energy: -19.447
tors. eta vs tors. theta energy: -41.948
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: 1, replica: 3
=====================================
Write number: 218
Temperature: 0.900000
Total energy: -594.130836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.130836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.320559 (E_RNA)
where:
Base-Base interactions energy: -428.391
where: short stacking energy: -171.531
Base-Backbone interact. energy: -0.000
local terms energy: -165.928820
where:
bonds (distance) C4'-P energy: -24.026
bonds (distance) P-C4' energy: -29.355
flat angles C4'-P-C4' energy: -35.162
flat angles P-C4'-P energy: -27.821
tors. eta vs tors. theta energy: -49.564
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 218
Temperature: 0.950000
Total energy: -590.370035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.370035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.643116 (E_RNA)
where:
Base-Base interactions energy: -425.599
where: short stacking energy: -179.253
Base-Backbone interact. energy: -0.136
local terms energy: -165.523041
where:
bonds (distance) C4'-P energy: -28.905
bonds (distance) P-C4' energy: -31.577
flat angles C4'-P-C4' energy: -32.455
flat angles P-C4'-P energy: -22.000
tors. eta vs tors. theta energy: -50.586
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 218
Temperature: 1.000000
Total energy: -582.607460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.607460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.751220 (E_RNA)
where:
Base-Base interactions energy: -414.249
where: short stacking energy: -165.390
Base-Backbone interact. energy: -0.002
local terms energy: -168.500432
where:
bonds (distance) C4'-P energy: -30.566
bonds (distance) P-C4' energy: -29.283
flat angles C4'-P-C4' energy: -32.685
flat angles P-C4'-P energy: -28.113
tors. eta vs tors. theta energy: -47.854
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: 5
=====================================
Write number: 218
Temperature: 1.050000
Total energy: -573.534907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.534907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.964455 (E_RNA)
where:
Base-Base interactions energy: -415.676
where: short stacking energy: -166.616
Base-Backbone interact. energy: -0.166
local terms energy: -158.122891
where:
bonds (distance) C4'-P energy: -28.371
bonds (distance) P-C4' energy: -26.578
flat angles C4'-P-C4' energy: -28.248
flat angles P-C4'-P energy: -25.946
tors. eta vs tors. theta energy: -48.980
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: 5, replica: 1
=====================================
Write number: 218
Temperature: 1.100000
Total energy: -564.545462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.545462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.795261 (E_RNA)
where:
Base-Base interactions energy: -408.435
where: short stacking energy: -166.820
Base-Backbone interact. energy: -0.582
local terms energy: -155.777638
where:
bonds (distance) C4'-P energy: -21.076
bonds (distance) P-C4' energy: -33.639
flat angles C4'-P-C4' energy: -32.200
flat angles P-C4'-P energy: -21.597
tors. eta vs tors. theta energy: -47.265
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 218
Temperature: 1.150000
Total energy: -550.212525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.212525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.409089 (E_RNA)
where:
Base-Base interactions energy: -416.472
where: short stacking energy: -158.141
Base-Backbone interact. energy: -0.031
local terms energy: -133.906378
where:
bonds (distance) C4'-P energy: -25.492
bonds (distance) P-C4' energy: -15.374
flat angles C4'-P-C4' energy: -32.965
flat angles P-C4'-P energy: -14.036
tors. eta vs tors. theta energy: -46.039
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: 7, replica: 4
=====================================
Write number: 218
Temperature: 1.200000
Total energy: -542.238663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.238663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.490991 (E_RNA)
where:
Base-Base interactions energy: -400.591
where: short stacking energy: -161.164
Base-Backbone interact. energy: -0.012
local terms energy: -141.887291
where:
bonds (distance) C4'-P energy: -27.305
bonds (distance) P-C4' energy: -16.648
flat angles C4'-P-C4' energy: -29.422
flat angles P-C4'-P energy: -24.560
tors. eta vs tors. theta energy: -43.951
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 218
Temperature: 1.250000
Total energy: -508.792384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.792384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.444654 (E_RNA)
where:
Base-Base interactions energy: -373.656
where: short stacking energy: -135.742
Base-Backbone interact. energy: -0.958
local terms energy: -134.830396
where:
bonds (distance) C4'-P energy: -27.545
bonds (distance) P-C4' energy: -18.206
flat angles C4'-P-C4' energy: -28.927
flat angles P-C4'-P energy: -20.134
tors. eta vs tors. theta energy: -40.019
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: 9, replica: 6
=====================================
Write number: 218
Temperature: 1.300000
Total energy: -541.736806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.736806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.101458 (E_RNA)
where:
Base-Base interactions energy: -396.811
where: short stacking energy: -154.487
Base-Backbone interact. energy: -0.580
local terms energy: -144.710795
where:
bonds (distance) C4'-P energy: -21.968
bonds (distance) P-C4' energy: -27.576
flat angles C4'-P-C4' energy: -24.726
flat angles P-C4'-P energy: -23.901
tors. eta vs tors. theta energy: -46.540
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 218
Temperature: 1.350000
Total energy: -507.405450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.405450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.998061 (E_RNA)
where:
Base-Base interactions energy: -365.378
where: short stacking energy: -137.768
Base-Backbone interact. energy: -0.028
local terms energy: -142.591890
where:
bonds (distance) C4'-P energy: -27.021
bonds (distance) P-C4' energy: -18.910
flat angles C4'-P-C4' energy: -29.932
flat angles P-C4'-P energy: -22.614
tors. eta vs tors. theta energy: -44.115
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: 3
=====================================
Write number: 219
Temperature: 0.900000
Total energy: -587.673494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.673494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.002999 (E_RNA)
where:
Base-Base interactions energy: -419.410
where: short stacking energy: -167.859
Base-Backbone interact. energy: -0.013
local terms energy: -168.662014
where:
bonds (distance) C4'-P energy: -29.373
bonds (distance) P-C4' energy: -32.048
flat angles C4'-P-C4' energy: -32.289
flat angles P-C4'-P energy: -23.808
tors. eta vs tors. theta energy: -51.144
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 219
Temperature: 0.950000
Total energy: -582.886927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.886927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.020045 (E_RNA)
where:
Base-Base interactions energy: -417.783
where: short stacking energy: -165.503
Base-Backbone interact. energy: -0.285
local terms energy: -164.952312
where:
bonds (distance) C4'-P energy: -28.007
bonds (distance) P-C4' energy: -33.055
flat angles C4'-P-C4' energy: -34.236
flat angles P-C4'-P energy: -23.321
tors. eta vs tors. theta energy: -46.334
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: 3, replica: 9
=====================================
Write number: 219
Temperature: 1.000000
Total energy: -575.425742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.425742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.786888 (E_RNA)
where:
Base-Base interactions energy: -411.519
where: short stacking energy: -162.096
Base-Backbone interact. energy: -0.001
local terms energy: -164.266356
where:
bonds (distance) C4'-P energy: -27.816
bonds (distance) P-C4' energy: -30.167
flat angles C4'-P-C4' energy: -34.439
flat angles P-C4'-P energy: -22.887
tors. eta vs tors. theta energy: -48.957
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 219
Temperature: 1.050000
Total energy: -571.900055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.900055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.137343 (E_RNA)
where:
Base-Base interactions energy: -418.768
where: short stacking energy: -163.635
Base-Backbone interact. energy: -0.305
local terms energy: -154.240808
where:
bonds (distance) C4'-P energy: -21.755
bonds (distance) P-C4' energy: -27.881
flat angles C4'-P-C4' energy: -32.380
flat angles P-C4'-P energy: -21.415
tors. eta vs tors. theta energy: -50.811
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.176 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 219
Temperature: 1.100000
Total energy: -570.565103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.565103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.853164 (E_RNA)
where:
Base-Base interactions energy: -408.369
where: short stacking energy: -164.475
Base-Backbone interact. energy: -1.334
local terms energy: -161.150148
where:
bonds (distance) C4'-P energy: -26.533
bonds (distance) P-C4' energy: -29.569
flat angles C4'-P-C4' energy: -31.942
flat angles P-C4'-P energy: -26.050
tors. eta vs tors. theta energy: -47.055
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: 6, replica: 4
=====================================
Write number: 219
Temperature: 1.150000
Total energy: -537.555364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.555364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.148033 (E_RNA)
where:
Base-Base interactions energy: -393.141
where: short stacking energy: -154.302
Base-Backbone interact. energy: -0.104
local terms energy: -144.902862
where:
bonds (distance) C4'-P energy: -21.520
bonds (distance) P-C4' energy: -30.239
flat angles C4'-P-C4' energy: -29.382
flat angles P-C4'-P energy: -19.289
tors. eta vs tors. theta energy: -44.473
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: 7, replica: 10
=====================================
Write number: 219
Temperature: 1.200000
Total energy: -524.240252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.240252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.674932 (E_RNA)
where:
Base-Base interactions energy: -385.410
where: short stacking energy: -148.133
Base-Backbone interact. energy: -0.103
local terms energy: -139.361952
where:
bonds (distance) C4'-P energy: -20.441
bonds (distance) P-C4' energy: -27.340
flat angles C4'-P-C4' energy: -30.757
flat angles P-C4'-P energy: -17.828
tors. eta vs tors. theta energy: -42.995
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 219
Temperature: 1.250000
Total energy: -537.145093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.145093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.605024 (E_RNA)
where:
Base-Base interactions energy: -392.693
where: short stacking energy: -152.906
Base-Backbone interact. energy: 0.248
local terms energy: -145.159779
where:
bonds (distance) C4'-P energy: -24.826
bonds (distance) P-C4' energy: -25.807
flat angles C4'-P-C4' energy: -31.148
flat angles P-C4'-P energy: -17.488
tors. eta vs tors. theta energy: -45.891
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: 8
=====================================
Write number: 219
Temperature: 1.300000
Total energy: -507.678921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.678921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.684966 (E_RNA)
where:
Base-Base interactions energy: -375.520
where: short stacking energy: -138.662
Base-Backbone interact. energy: -1.435
local terms energy: -131.729438
where:
bonds (distance) C4'-P energy: -22.248
bonds (distance) P-C4' energy: -27.234
flat angles C4'-P-C4' energy: -25.348
flat angles P-C4'-P energy: -17.887
tors. eta vs tors. theta energy: -39.012
Dist. restrs. and SS energy: 1.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 219
Temperature: 1.350000
Total energy: -522.544451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.544451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.377184 (E_RNA)
where:
Base-Base interactions energy: -385.369
where: short stacking energy: -157.387
Base-Backbone interact. energy: -0.055
local terms energy: -137.953326
where:
bonds (distance) C4'-P energy: -23.028
bonds (distance) P-C4' energy: -24.620
flat angles C4'-P-C4' energy: -27.146
flat angles P-C4'-P energy: -17.090
tors. eta vs tors. theta energy: -46.070
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: 1, replica: 7
=====================================
Write number: 220
Temperature: 0.900000
Total energy: -591.694803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.694803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.942441 (E_RNA)
where:
Base-Base interactions energy: -432.962
where: short stacking energy: -175.863
Base-Backbone interact. energy: -0.006
local terms energy: -158.974457
where:
bonds (distance) C4'-P energy: -22.827
bonds (distance) P-C4' energy: -28.646
flat angles C4'-P-C4' energy: -32.540
flat angles P-C4'-P energy: -25.279
tors. eta vs tors. theta energy: -49.683
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: 3
=====================================
Write number: 220
Temperature: 0.950000
Total energy: -570.838938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.838938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.887541 (E_RNA)
where:
Base-Base interactions energy: -413.453
where: short stacking energy: -157.875
Base-Backbone interact. energy: -0.076
local terms energy: -157.358668
where:
bonds (distance) C4'-P energy: -23.474
bonds (distance) P-C4' energy: -26.874
flat angles C4'-P-C4' energy: -31.832
flat angles P-C4'-P energy: -25.910
tors. eta vs tors. theta energy: -49.268
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 220
Temperature: 1.000000
Total energy: -575.699752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.699752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.903390 (E_RNA)
where:
Base-Base interactions energy: -415.994
where: short stacking energy: -166.984
Base-Backbone interact. energy: -0.002
local terms energy: -160.203551
where:
bonds (distance) C4'-P energy: -27.099
bonds (distance) P-C4' energy: -25.840
flat angles C4'-P-C4' energy: -34.179
flat angles P-C4'-P energy: -24.937
tors. eta vs tors. theta energy: -48.148
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 220
Temperature: 1.050000
Total energy: -578.443293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.443293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.105871 (E_RNA)
where:
Base-Base interactions energy: -415.995
where: short stacking energy: -170.348
Base-Backbone interact. energy: -0.736
local terms energy: -162.375175
where:
bonds (distance) C4'-P energy: -25.486
bonds (distance) P-C4' energy: -31.453
flat angles C4'-P-C4' energy: -31.133
flat angles P-C4'-P energy: -25.458
tors. eta vs tors. theta energy: -48.844
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: 5
=====================================
Write number: 220
Temperature: 1.100000
Total energy: -561.205050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.205050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.625608 (E_RNA)
where:
Base-Base interactions energy: -412.388
where: short stacking energy: -159.162
Base-Backbone interact. energy: -0.001
local terms energy: -149.479605
where:
bonds (distance) C4'-P energy: -27.800
bonds (distance) P-C4' energy: -30.016
flat angles C4'-P-C4' energy: -29.179
flat angles P-C4'-P energy: -15.649
tors. eta vs tors. theta energy: -46.836
Dist. restrs. and SS energy: 0.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 220
Temperature: 1.150000
Total energy: -537.471934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.471934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.650088 (E_RNA)
where:
Base-Base interactions energy: -387.708
where: short stacking energy: -149.992
Base-Backbone interact. energy: 0.019
local terms energy: -149.960893
where:
bonds (distance) C4'-P energy: -23.714
bonds (distance) P-C4' energy: -28.919
flat angles C4'-P-C4' energy: -29.199
flat angles P-C4'-P energy: -25.280
tors. eta vs tors. theta energy: -42.849
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 220
Temperature: 1.200000
Total energy: -537.239928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.239928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.724643 (E_RNA)
where:
Base-Base interactions energy: -386.871
where: short stacking energy: -155.864
Base-Backbone interact. energy: -0.137
local terms energy: -150.717120
where:
bonds (distance) C4'-P energy: -21.445
bonds (distance) P-C4' energy: -28.819
flat angles C4'-P-C4' energy: -35.727
flat angles P-C4'-P energy: -19.748
tors. eta vs tors. theta energy: -44.978
Dist. restrs. and SS energy: 0.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 220
Temperature: 1.250000
Total energy: -516.677437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.677437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.077115 (E_RNA)
where:
Base-Base interactions energy: -382.972
where: short stacking energy: -155.114
Base-Backbone interact. energy: -0.004
local terms energy: -134.101186
where:
bonds (distance) C4'-P energy: -10.401
bonds (distance) P-C4' energy: -29.541
flat angles C4'-P-C4' energy: -27.362
flat angles P-C4'-P energy: -21.443
tors. eta vs tors. theta energy: -45.354
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: 9, replica: 2
=====================================
Write number: 220
Temperature: 1.300000
Total energy: -525.117095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.117095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.014135 (E_RNA)
where:
Base-Base interactions energy: -385.370
where: short stacking energy: -155.524
Base-Backbone interact. energy: -0.004
local terms energy: -140.639944
where:
bonds (distance) C4'-P energy: -26.489
bonds (distance) P-C4' energy: -21.108
flat angles C4'-P-C4' energy: -31.243
flat angles P-C4'-P energy: -16.605
tors. eta vs tors. theta energy: -45.194
Dist. restrs. and SS energy: 0.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 220
Temperature: 1.350000
Total energy: -498.352328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.352328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.812104 (E_RNA)
where:
Base-Base interactions energy: -372.820
where: short stacking energy: -137.745
Base-Backbone interact. energy: -0.636
local terms energy: -125.356484
where:
bonds (distance) C4'-P energy: -19.381
bonds (distance) P-C4' energy: -18.835
flat angles C4'-P-C4' energy: -26.400
flat angles P-C4'-P energy: -21.347
tors. eta vs tors. theta energy: -39.394
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 221
Temperature: 0.900000
Total energy: -589.273344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.273344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.427645 (E_RNA)
where:
Base-Base interactions energy: -421.142
where: short stacking energy: -172.624
Base-Backbone interact. energy: 0.871
local terms energy: -169.157444
where:
bonds (distance) C4'-P energy: -26.099
bonds (distance) P-C4' energy: -34.265
flat angles C4'-P-C4' energy: -33.360
flat angles P-C4'-P energy: -25.602
tors. eta vs tors. theta energy: -49.832
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 221
Temperature: 0.950000
Total energy: -579.651181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.651181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.736828 (E_RNA)
where:
Base-Base interactions energy: -414.701
where: short stacking energy: -162.105
Base-Backbone interact. energy: -0.127
local terms energy: -164.908486
where:
bonds (distance) C4'-P energy: -24.644
bonds (distance) P-C4' energy: -32.824
flat angles C4'-P-C4' energy: -35.140
flat angles P-C4'-P energy: -23.982
tors. eta vs tors. theta energy: -48.319
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 221
Temperature: 1.000000
Total energy: -581.164171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.164171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.307667 (E_RNA)
where:
Base-Base interactions energy: -424.416
where: short stacking energy: -173.628
Base-Backbone interact. energy: -0.289
local terms energy: -156.940291
where:
bonds (distance) C4'-P energy: -27.275
bonds (distance) P-C4' energy: -22.015
flat angles C4'-P-C4' energy: -32.927
flat angles P-C4'-P energy: -23.867
tors. eta vs tors. theta energy: -50.856
Dist. restrs. and SS energy: 0.143 (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: 221
Temperature: 1.050000
Total energy: -567.278917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.278917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.822589 (E_RNA)
where:
Base-Base interactions energy: -408.868
where: short stacking energy: -161.400
Base-Backbone interact. energy: -0.020
local terms energy: -158.935206
where:
bonds (distance) C4'-P energy: -23.700
bonds (distance) P-C4' energy: -29.665
flat angles C4'-P-C4' energy: -31.180
flat angles P-C4'-P energy: -23.712
tors. eta vs tors. theta energy: -50.677
Dist. restrs. and SS energy: 0.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 221
Temperature: 1.100000
Total energy: -559.634185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.634185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.934031 (E_RNA)
where:
Base-Base interactions energy: -402.850
where: short stacking energy: -162.164
Base-Backbone interact. energy: -0.122
local terms energy: -156.961259
where:
bonds (distance) C4'-P energy: -26.032
bonds (distance) P-C4' energy: -30.729
flat angles C4'-P-C4' energy: -29.821
flat angles P-C4'-P energy: -24.186
tors. eta vs tors. theta energy: -46.194
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: 6, replica: 6
=====================================
Write number: 221
Temperature: 1.150000
Total energy: -568.247517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.247517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.356729 (E_RNA)
where:
Base-Base interactions energy: -405.612
where: short stacking energy: -157.785
Base-Backbone interact. energy: -0.171
local terms energy: -162.574124
where:
bonds (distance) C4'-P energy: -27.395
bonds (distance) P-C4' energy: -32.535
flat angles C4'-P-C4' energy: -30.959
flat angles P-C4'-P energy: -22.493
tors. eta vs tors. theta energy: -49.192
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: 7, replica: 4
=====================================
Write number: 221
Temperature: 1.200000
Total energy: -573.154415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.154415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.605250 (E_RNA)
where:
Base-Base interactions energy: -412.028
where: short stacking energy: -169.323
Base-Backbone interact. energy: -0.051
local terms energy: -161.526250
where:
bonds (distance) C4'-P energy: -22.657
bonds (distance) P-C4' energy: -30.722
flat angles C4'-P-C4' energy: -31.520
flat angles P-C4'-P energy: -27.203
tors. eta vs tors. theta energy: -49.424
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: 8, replica: 10
=====================================
Write number: 221
Temperature: 1.250000
Total energy: -532.292079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.292079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.596460 (E_RNA)
where:
Base-Base interactions energy: -394.986
where: short stacking energy: -157.243
Base-Backbone interact. energy: -0.034
local terms energy: -137.576326
where:
bonds (distance) C4'-P energy: -26.190
bonds (distance) P-C4' energy: -18.141
flat angles C4'-P-C4' energy: -25.090
flat angles P-C4'-P energy: -19.000
tors. eta vs tors. theta energy: -49.156
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 221
Temperature: 1.300000
Total energy: -531.032862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.032862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.515491 (E_RNA)
where:
Base-Base interactions energy: -393.115
where: short stacking energy: -157.435
Base-Backbone interact. energy: -0.014
local terms energy: -139.764317
where:
bonds (distance) C4'-P energy: -23.125
bonds (distance) P-C4' energy: -22.681
flat angles C4'-P-C4' energy: -27.809
flat angles P-C4'-P energy: -18.408
tors. eta vs tors. theta energy: -47.741
Dist. restrs. and SS energy: 0.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.377 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 221
Temperature: 1.350000
Total energy: -493.632320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.632320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.989215 (E_RNA)
where:
Base-Base interactions energy: -362.242
where: short stacking energy: -130.668
Base-Backbone interact. energy: -0.112
local terms energy: -131.635754
where:
bonds (distance) C4'-P energy: -23.892
bonds (distance) P-C4' energy: -22.873
flat angles C4'-P-C4' energy: -27.780
flat angles P-C4'-P energy: -16.513
tors. eta vs tors. theta energy: -40.577
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 222
Temperature: 0.900000
Total energy: -595.963302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.963302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.267832 (E_RNA)
where:
Base-Base interactions energy: -428.098
where: short stacking energy: -173.598
Base-Backbone interact. energy: -0.005
local terms energy: -168.165129
where:
bonds (distance) C4'-P energy: -26.315
bonds (distance) P-C4' energy: -34.174
flat angles C4'-P-C4' energy: -32.401
flat angles P-C4'-P energy: -24.248
tors. eta vs tors. theta energy: -51.027
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: 3
=====================================
Write number: 222
Temperature: 0.950000
Total energy: -572.859523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.859523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.011137 (E_RNA)
where:
Base-Base interactions energy: -419.462
where: short stacking energy: -165.113
Base-Backbone interact. energy: -0.088
local terms energy: -153.460828
where:
bonds (distance) C4'-P energy: -17.856
bonds (distance) P-C4' energy: -30.443
flat angles C4'-P-C4' energy: -34.058
flat angles P-C4'-P energy: -24.664
tors. eta vs tors. theta energy: -46.440
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: 5
=====================================
Write number: 222
Temperature: 1.000000
Total energy: -577.346040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.346040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.489141 (E_RNA)
where:
Base-Base interactions energy: -424.732
where: short stacking energy: -168.886
Base-Backbone interact. energy: -0.001
local terms energy: -152.756526
where:
bonds (distance) C4'-P energy: -23.628
bonds (distance) P-C4' energy: -24.365
flat angles C4'-P-C4' energy: -32.650
flat angles P-C4'-P energy: -22.875
tors. eta vs tors. theta energy: -49.239
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: 222
Temperature: 1.050000
Total energy: -558.125379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.125379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.515185 (E_RNA)
where:
Base-Base interactions energy: -413.878
where: short stacking energy: -158.617
Base-Backbone interact. energy: -0.235
local terms energy: -144.401956
where:
bonds (distance) C4'-P energy: -22.658
bonds (distance) P-C4' energy: -23.593
flat angles C4'-P-C4' energy: -28.154
flat angles P-C4'-P energy: -21.014
tors. eta vs tors. theta energy: -48.984
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: 9
=====================================
Write number: 222
Temperature: 1.100000
Total energy: -552.359505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.359505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.537003 (E_RNA)
where:
Base-Base interactions energy: -405.268
where: short stacking energy: -155.189
Base-Backbone interact. energy: -0.455
local terms energy: -146.813882
where:
bonds (distance) C4'-P energy: -24.590
bonds (distance) P-C4' energy: -32.010
flat angles C4'-P-C4' energy: -26.885
flat angles P-C4'-P energy: -20.574
tors. eta vs tors. theta energy: -42.755
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: 6, replica: 6
=====================================
Write number: 222
Temperature: 1.150000
Total energy: -552.364946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.364946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.559640 (E_RNA)
where:
Base-Base interactions energy: -407.530
where: short stacking energy: -159.881
Base-Backbone interact. energy: -0.002
local terms energy: -145.027125
where:
bonds (distance) C4'-P energy: -26.155
bonds (distance) P-C4' energy: -23.712
flat angles C4'-P-C4' energy: -31.211
flat angles P-C4'-P energy: -18.120
tors. eta vs tors. theta energy: -45.829
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: 7, replica: 4
=====================================
Write number: 222
Temperature: 1.200000
Total energy: -558.869132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.869132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.137343 (E_RNA)
where:
Base-Base interactions energy: -413.178
where: short stacking energy: -159.419
Base-Backbone interact. energy: -0.000
local terms energy: -146.093681
where:
bonds (distance) C4'-P energy: -18.584
bonds (distance) P-C4' energy: -27.442
flat angles C4'-P-C4' energy: -31.689
flat angles P-C4'-P energy: -22.872
tors. eta vs tors. theta energy: -45.507
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 222
Temperature: 1.250000
Total energy: -527.625379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.625379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.808064 (E_RNA)
where:
Base-Base interactions energy: -398.783
where: short stacking energy: -151.471
Base-Backbone interact. energy: -0.067
local terms energy: -128.957630
where:
bonds (distance) C4'-P energy: -19.507
bonds (distance) P-C4' energy: -21.082
flat angles C4'-P-C4' energy: -28.237
flat angles P-C4'-P energy: -14.742
tors. eta vs tors. theta energy: -45.389
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: 8
=====================================
Write number: 222
Temperature: 1.300000
Total energy: -503.579261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.579261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.144942 (E_RNA)
where:
Base-Base interactions energy: -369.212
where: short stacking energy: -140.684
Base-Backbone interact. energy: -0.172
local terms energy: -134.761644
where:
bonds (distance) C4'-P energy: -26.853
bonds (distance) P-C4' energy: -20.589
flat angles C4'-P-C4' energy: -30.656
flat angles P-C4'-P energy: -14.082
tors. eta vs tors. theta energy: -42.582
Dist. restrs. and SS energy: 0.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 222
Temperature: 1.350000
Total energy: -519.324185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.324185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.816035 (E_RNA)
where:
Base-Base interactions energy: -391.104
where: short stacking energy: -155.216
Base-Backbone interact. energy: -0.460
local terms energy: -130.500359
where:
bonds (distance) C4'-P energy: -22.503
bonds (distance) P-C4' energy: -23.312
flat angles C4'-P-C4' energy: -23.911
flat angles P-C4'-P energy: -16.086
tors. eta vs tors. theta energy: -44.689
Dist. restrs. and SS energy: 0.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.248 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 223
Temperature: 0.900000
Total energy: -590.175890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.175890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.234240 (E_RNA)
where:
Base-Base interactions energy: -427.947
where: short stacking energy: -167.157
Base-Backbone interact. energy: -0.004
local terms energy: -162.283758
where:
bonds (distance) C4'-P energy: -20.433
bonds (distance) P-C4' energy: -31.025
flat angles C4'-P-C4' energy: -34.281
flat angles P-C4'-P energy: -28.258
tors. eta vs tors. theta energy: -48.286
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: 2, replica: 3
=====================================
Write number: 223
Temperature: 0.950000
Total energy: -576.490135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.490135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.072378 (E_RNA)
where:
Base-Base interactions energy: -417.905
where: short stacking energy: -167.537
Base-Backbone interact. energy: -0.296
local terms energy: -158.871799
where:
bonds (distance) C4'-P energy: -24.061
bonds (distance) P-C4' energy: -27.807
flat angles C4'-P-C4' energy: -32.706
flat angles P-C4'-P energy: -23.489
tors. eta vs tors. theta energy: -50.809
Dist. restrs. and SS energy: 0.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 223
Temperature: 1.000000
Total energy: -575.967124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.967124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.511207 (E_RNA)
where:
Base-Base interactions energy: -422.880
where: short stacking energy: -167.647
Base-Backbone interact. energy: -0.002
local terms energy: -153.629179
where:
bonds (distance) C4'-P energy: -26.950
bonds (distance) P-C4' energy: -28.063
flat angles C4'-P-C4' energy: -31.322
flat angles P-C4'-P energy: -19.787
tors. eta vs tors. theta energy: -47.508
Dist. restrs. and SS energy: 0.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 223
Temperature: 1.050000
Total energy: -572.094674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.094674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.513973 (E_RNA)
where:
Base-Base interactions energy: -424.223
where: short stacking energy: -171.154
Base-Backbone interact. energy: -0.001
local terms energy: -148.837770
where:
bonds (distance) C4'-P energy: -19.795
bonds (distance) P-C4' energy: -29.987
flat angles C4'-P-C4' energy: -30.473
flat angles P-C4'-P energy: -19.041
tors. eta vs tors. theta energy: -49.543
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 223
Temperature: 1.100000
Total energy: -563.895631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.895631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.945149 (E_RNA)
where:
Base-Base interactions energy: -416.126
where: short stacking energy: -171.420
Base-Backbone interact. energy: -0.003
local terms energy: -147.972155
where:
bonds (distance) C4'-P energy: -22.759
bonds (distance) P-C4' energy: -25.223
flat angles C4'-P-C4' energy: -30.453
flat angles P-C4'-P energy: -23.501
tors. eta vs tors. theta energy: -46.036
Dist. restrs. and SS energy: 0.050 (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: 4
=====================================
Write number: 223
Temperature: 1.150000
Total energy: -556.559345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.559345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.000087 (E_RNA)
where:
Base-Base interactions energy: -409.637
where: short stacking energy: -160.844
Base-Backbone interact. energy: -0.002
local terms energy: -147.361471
where:
bonds (distance) C4'-P energy: -17.577
bonds (distance) P-C4' energy: -25.676
flat angles C4'-P-C4' energy: -32.240
flat angles P-C4'-P energy: -21.568
tors. eta vs tors. theta energy: -50.301
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: 6
=====================================
Write number: 223
Temperature: 1.200000
Total energy: -546.632036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.632036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.085409 (E_RNA)
where:
Base-Base interactions energy: -402.398
where: short stacking energy: -150.508
Base-Backbone interact. energy: -0.983
local terms energy: -143.705196
where:
bonds (distance) C4'-P energy: -16.789
bonds (distance) P-C4' energy: -23.851
flat angles C4'-P-C4' energy: -32.077
flat angles P-C4'-P energy: -24.023
tors. eta vs tors. theta energy: -46.966
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: 223
Temperature: 1.250000
Total energy: -522.051219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.051219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.680680 (E_RNA)
where:
Base-Base interactions energy: -388.138
where: short stacking energy: -153.704
Base-Backbone interact. energy: -0.030
local terms energy: -134.531494
where:
bonds (distance) C4'-P energy: -21.424
bonds (distance) P-C4' energy: -23.922
flat angles C4'-P-C4' energy: -22.477
flat angles P-C4'-P energy: -17.200
tors. eta vs tors. theta energy: -49.508
Dist. restrs. and SS energy: 0.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 223
Temperature: 1.300000
Total energy: -519.057505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.057505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.385665 (E_RNA)
where:
Base-Base interactions energy: -381.549
where: short stacking energy: -148.282
Base-Backbone interact. energy: -0.801
local terms energy: -137.583130
where:
bonds (distance) C4'-P energy: -25.515
bonds (distance) P-C4' energy: -27.668
flat angles C4'-P-C4' energy: -26.643
flat angles P-C4'-P energy: -15.600
tors. eta vs tors. theta energy: -42.156
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 223
Temperature: 1.350000
Total energy: -519.466334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.466334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.610576 (E_RNA)
where:
Base-Base interactions energy: -395.884
where: short stacking energy: -151.027
Base-Backbone interact. energy: -0.125
local terms energy: -125.763111
where:
bonds (distance) C4'-P energy: -15.772
bonds (distance) P-C4' energy: -20.971
flat angles C4'-P-C4' energy: -29.243
flat angles P-C4'-P energy: -16.870
tors. eta vs tors. theta energy: -42.906
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.161 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 224
Temperature: 0.900000
Total energy: -584.441112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.441112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.481756 (E_RNA)
where:
Base-Base interactions energy: -426.592
where: short stacking energy: -171.239
Base-Backbone interact. energy: -0.001
local terms energy: -158.593611
where:
bonds (distance) C4'-P energy: -23.295
bonds (distance) P-C4' energy: -28.622
flat angles C4'-P-C4' energy: -33.288
flat angles P-C4'-P energy: -23.216
tors. eta vs tors. theta energy: -50.173
Dist. restrs. and SS energy: 0.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 224
Temperature: 0.950000
Total energy: -585.123036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.123036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.255294 (E_RNA)
where:
Base-Base interactions energy: -418.882
where: short stacking energy: -172.876
Base-Backbone interact. energy: -0.018
local terms energy: -166.355233
where:
bonds (distance) C4'-P energy: -23.727
bonds (distance) P-C4' energy: -31.705
flat angles C4'-P-C4' energy: -35.683
flat angles P-C4'-P energy: -26.194
tors. eta vs tors. theta energy: -49.047
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: 1
=====================================
Write number: 224
Temperature: 1.000000
Total energy: -571.228273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.228273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.486851 (E_RNA)
where:
Base-Base interactions energy: -415.888
where: short stacking energy: -169.876
Base-Backbone interact. energy: -0.005
local terms energy: -155.888144
where:
bonds (distance) C4'-P energy: -26.272
bonds (distance) P-C4' energy: -28.473
flat angles C4'-P-C4' energy: -32.179
flat angles P-C4'-P energy: -18.740
tors. eta vs tors. theta energy: -50.224
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 224
Temperature: 1.050000
Total energy: -572.845669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.845669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.124597 (E_RNA)
where:
Base-Base interactions energy: -416.109
where: short stacking energy: -165.977
Base-Backbone interact. energy: -0.008
local terms energy: -157.007389
where:
bonds (distance) C4'-P energy: -21.255
bonds (distance) P-C4' energy: -26.828
flat angles C4'-P-C4' energy: -34.025
flat angles P-C4'-P energy: -27.615
tors. eta vs tors. theta energy: -47.285
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 224
Temperature: 1.100000
Total energy: -560.319022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.319022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.455471 (E_RNA)
where:
Base-Base interactions energy: -411.135
where: short stacking energy: -162.222
Base-Backbone interact. energy: -0.408
local terms energy: -148.913149
where:
bonds (distance) C4'-P energy: -24.782
bonds (distance) P-C4' energy: -25.215
flat angles C4'-P-C4' energy: -29.839
flat angles P-C4'-P energy: -24.265
tors. eta vs tors. theta energy: -44.812
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: 6, replica: 9
=====================================
Write number: 224
Temperature: 1.150000
Total energy: -551.076918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.076918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.876198 (E_RNA)
where:
Base-Base interactions energy: -406.765
where: short stacking energy: -164.989
Base-Backbone interact. energy: -0.001
local terms energy: -145.110012
where:
bonds (distance) C4'-P energy: -29.175
bonds (distance) P-C4' energy: -25.090
flat angles C4'-P-C4' energy: -21.884
flat angles P-C4'-P energy: -22.444
tors. eta vs tors. theta energy: -46.516
Dist. restrs. and SS energy: 0.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 224
Temperature: 1.200000
Total energy: -539.093879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.093879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.647980 (E_RNA)
where:
Base-Base interactions energy: -398.151
where: short stacking energy: -155.223
Base-Backbone interact. energy: -0.294
local terms energy: -141.375171
where:
bonds (distance) C4'-P energy: -25.086
bonds (distance) P-C4' energy: -25.906
flat angles C4'-P-C4' energy: -27.046
flat angles P-C4'-P energy: -17.484
tors. eta vs tors. theta energy: -45.853
Dist. restrs. and SS energy: 0.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 224
Temperature: 1.250000
Total energy: -498.505400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.505400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.064174 (E_RNA)
where:
Base-Base interactions energy: -376.755
where: short stacking energy: -136.944
Base-Backbone interact. energy: -0.218
local terms energy: -125.881950
where:
bonds (distance) C4'-P energy: -21.605
bonds (distance) P-C4' energy: -29.951
flat angles C4'-P-C4' energy: -22.979
flat angles P-C4'-P energy: -10.037
tors. eta vs tors. theta energy: -41.310
Dist. restrs. and SS energy: 0.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.791 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 224
Temperature: 1.300000
Total energy: -526.436827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.436827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.436827 (E_RNA)
where:
Base-Base interactions energy: -411.406
where: short stacking energy: -162.479
Base-Backbone interact. energy: -0.003
local terms energy: -116.253963
where:
bonds (distance) C4'-P energy: -12.102
bonds (distance) P-C4' energy: -15.374
flat angles C4'-P-C4' energy: -31.661
flat angles P-C4'-P energy: -13.251
tors. eta vs tors. theta energy: -43.867
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.227 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 224
Temperature: 1.350000
Total energy: -511.369802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.369802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.999339 (E_RNA)
where:
Base-Base interactions energy: -383.145
where: short stacking energy: -152.336
Base-Backbone interact. energy: -0.027
local terms energy: -128.826662
where:
bonds (distance) C4'-P energy: -16.016
bonds (distance) P-C4' energy: -22.838
flat angles C4'-P-C4' energy: -27.261
flat angles P-C4'-P energy: -22.116
tors. eta vs tors. theta energy: -40.595
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: 1, replica: 3
=====================================
Write number: 225
Temperature: 0.900000
Total energy: -589.361361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.361361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.412814 (E_RNA)
where:
Base-Base interactions energy: -426.678
where: short stacking energy: -171.998
Base-Backbone interact. energy: -0.101
local terms energy: -162.634035
where:
bonds (distance) C4'-P energy: -28.284
bonds (distance) P-C4' energy: -31.863
flat angles C4'-P-C4' energy: -31.306
flat angles P-C4'-P energy: -21.567
tors. eta vs tors. theta energy: -49.613
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: 2, replica: 7
=====================================
Write number: 225
Temperature: 0.950000
Total energy: -571.043971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.043971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.374673 (E_RNA)
where:
Base-Base interactions energy: -414.317
where: short stacking energy: -165.235
Base-Backbone interact. energy: 0.338
local terms energy: -157.395509
where:
bonds (distance) C4'-P energy: -19.676
bonds (distance) P-C4' energy: -32.593
flat angles C4'-P-C4' energy: -31.997
flat angles P-C4'-P energy: -25.036
tors. eta vs tors. theta energy: -48.093
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: 1
=====================================
Write number: 225
Temperature: 1.000000
Total energy: -572.638159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.638159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.091853 (E_RNA)
where:
Base-Base interactions energy: -426.351
where: short stacking energy: -168.604
Base-Backbone interact. energy: -0.009
local terms energy: -148.119686
where:
bonds (distance) C4'-P energy: -27.523
bonds (distance) P-C4' energy: -25.499
flat angles C4'-P-C4' energy: -29.211
flat angles P-C4'-P energy: -19.360
tors. eta vs tors. theta energy: -46.526
Dist. restrs. and SS energy: 0.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.387 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 225
Temperature: 1.050000
Total energy: -562.287761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.287761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.670395 (E_RNA)
where:
Base-Base interactions energy: -405.342
where: short stacking energy: -160.817
Base-Backbone interact. energy: -0.242
local terms energy: -157.086714
where:
bonds (distance) C4'-P energy: -16.523
bonds (distance) P-C4' energy: -32.677
flat angles C4'-P-C4' energy: -34.494
flat angles P-C4'-P energy: -24.713
tors. eta vs tors. theta energy: -48.680
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 225
Temperature: 1.100000
Total energy: -567.917300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.917300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.249486 (E_RNA)
where:
Base-Base interactions energy: -419.997
where: short stacking energy: -172.011
Base-Backbone interact. energy: -0.050
local terms energy: -148.202781
where:
bonds (distance) C4'-P energy: -26.313
bonds (distance) P-C4' energy: -21.046
flat angles C4'-P-C4' energy: -28.052
flat angles P-C4'-P energy: -24.090
tors. eta vs tors. theta energy: -48.702
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: 6, replica: 9
=====================================
Write number: 225
Temperature: 1.150000
Total energy: -550.224874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.224874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.564267 (E_RNA)
where:
Base-Base interactions energy: -407.603
where: short stacking energy: -167.885
Base-Backbone interact. energy: -0.001
local terms energy: -142.960519
where:
bonds (distance) C4'-P energy: -24.691
bonds (distance) P-C4' energy: -23.545
flat angles C4'-P-C4' energy: -22.027
flat angles P-C4'-P energy: -23.795
tors. eta vs tors. theta energy: -48.903
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: 7, replica: 6
=====================================
Write number: 225
Temperature: 1.200000
Total energy: -544.616122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.616122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.868562 (E_RNA)
where:
Base-Base interactions energy: -408.035
where: short stacking energy: -165.837
Base-Backbone interact. energy: -0.005
local terms energy: -137.428870
where:
bonds (distance) C4'-P energy: -24.363
bonds (distance) P-C4' energy: -21.690
flat angles C4'-P-C4' energy: -24.220
flat angles P-C4'-P energy: -20.119
tors. eta vs tors. theta energy: -47.037
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 225
Temperature: 1.250000
Total energy: -518.636377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.636377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.836464 (E_RNA)
where:
Base-Base interactions energy: -380.653
where: short stacking energy: -145.312
Base-Backbone interact. energy: -0.078
local terms energy: -138.105605
where:
bonds (distance) C4'-P energy: -19.629
bonds (distance) P-C4' energy: -25.216
flat angles C4'-P-C4' energy: -27.581
flat angles P-C4'-P energy: -21.062
tors. eta vs tors. theta energy: -44.618
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: 9, replica: 10
=====================================
Write number: 225
Temperature: 1.300000
Total energy: -533.358230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.358230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.973891 (E_RNA)
where:
Base-Base interactions energy: -390.231
where: short stacking energy: -155.537
Base-Backbone interact. energy: -0.015
local terms energy: -145.779951
where:
bonds (distance) C4'-P energy: -27.583
bonds (distance) P-C4' energy: -30.295
flat angles C4'-P-C4' energy: -23.698
flat angles P-C4'-P energy: -19.145
tors. eta vs tors. theta energy: -45.058
Dist. restrs. and SS energy: 0.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.052 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 225
Temperature: 1.350000
Total energy: -503.847991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.847991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.039072 (E_RNA)
where:
Base-Base interactions energy: -374.110
where: short stacking energy: -149.834
Base-Backbone interact. energy: -0.005
local terms energy: -129.924088
where:
bonds (distance) C4'-P energy: -19.468
bonds (distance) P-C4' energy: -24.851
flat angles C4'-P-C4' energy: -26.149
flat angles P-C4'-P energy: -20.059
tors. eta vs tors. theta energy: -39.397
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: 1, replica: 7
=====================================
Write number: 226
Temperature: 0.900000
Total energy: -588.325910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.325910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.521356 (E_RNA)
where:
Base-Base interactions energy: -428.388
where: short stacking energy: -170.915
Base-Backbone interact. energy: -0.003
local terms energy: -160.299796
where:
bonds (distance) C4'-P energy: -28.437
bonds (distance) P-C4' energy: -24.970
flat angles C4'-P-C4' energy: -31.318
flat angles P-C4'-P energy: -26.011
tors. eta vs tors. theta energy: -49.563
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 226
Temperature: 0.950000
Total energy: -589.940904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.940904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.046634 (E_RNA)
where:
Base-Base interactions energy: -427.400
where: short stacking energy: -171.712
Base-Backbone interact. energy: -0.001
local terms energy: -162.646371
where:
bonds (distance) C4'-P energy: -24.567
bonds (distance) P-C4' energy: -27.138
flat angles C4'-P-C4' energy: -30.579
flat angles P-C4'-P energy: -30.740
tors. eta vs tors. theta energy: -49.622
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 226
Temperature: 1.000000
Total energy: -579.114682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.114682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.354835 (E_RNA)
where:
Base-Base interactions energy: -423.130
where: short stacking energy: -167.897
Base-Backbone interact. energy: -0.240
local terms energy: -155.985019
where:
bonds (distance) C4'-P energy: -25.014
bonds (distance) P-C4' energy: -22.330
flat angles C4'-P-C4' energy: -35.097
flat angles P-C4'-P energy: -23.564
tors. eta vs tors. theta energy: -49.980
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: 4
=====================================
Write number: 226
Temperature: 1.050000
Total energy: -551.587942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.587942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.715021 (E_RNA)
where:
Base-Base interactions energy: -403.861
where: short stacking energy: -162.292
Base-Backbone interact. energy: -0.411
local terms energy: -147.442615
where:
bonds (distance) C4'-P energy: -27.796
bonds (distance) P-C4' energy: -25.289
flat angles C4'-P-C4' energy: -26.316
flat angles P-C4'-P energy: -24.412
tors. eta vs tors. theta energy: -43.630
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: 9
=====================================
Write number: 226
Temperature: 1.100000
Total energy: -558.701094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.701094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.938282 (E_RNA)
where:
Base-Base interactions energy: -403.945
where: short stacking energy: -160.549
Base-Backbone interact. energy: -0.124
local terms energy: -154.868440
where:
bonds (distance) C4'-P energy: -20.690
bonds (distance) P-C4' energy: -30.113
flat angles C4'-P-C4' energy: -31.068
flat angles P-C4'-P energy: -23.460
tors. eta vs tors. theta energy: -49.538
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 226
Temperature: 1.150000
Total energy: -551.337560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.337560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.615603 (E_RNA)
where:
Base-Base interactions energy: -409.465
where: short stacking energy: -162.696
Base-Backbone interact. energy: -0.211
local terms energy: -141.939069
where:
bonds (distance) C4'-P energy: -19.320
bonds (distance) P-C4' energy: -15.715
flat angles C4'-P-C4' energy: -34.298
flat angles P-C4'-P energy: -23.844
tors. eta vs tors. theta energy: -48.763
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 226
Temperature: 1.200000
Total energy: -528.978744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.978744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.281395 (E_RNA)
where:
Base-Base interactions energy: -389.483
where: short stacking energy: -147.246
Base-Backbone interact. energy: -0.033
local terms energy: -140.166054
where:
bonds (distance) C4'-P energy: -23.344
bonds (distance) P-C4' energy: -24.298
flat angles C4'-P-C4' energy: -29.891
flat angles P-C4'-P energy: -20.727
tors. eta vs tors. theta energy: -41.907
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 226
Temperature: 1.250000
Total energy: -533.128423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.128423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.242845 (E_RNA)
where:
Base-Base interactions energy: -395.736
where: short stacking energy: -156.716
Base-Backbone interact. energy: -0.001
local terms energy: -138.290473
where:
bonds (distance) C4'-P energy: -24.667
bonds (distance) P-C4' energy: -22.956
flat angles C4'-P-C4' energy: -29.142
flat angles P-C4'-P energy: -14.732
tors. eta vs tors. theta energy: -46.794
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.785 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 226
Temperature: 1.300000
Total energy: -523.789583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.789583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.523736 (E_RNA)
where:
Base-Base interactions energy: -392.559
where: short stacking energy: -156.291
Base-Backbone interact. energy: -0.047
local terms energy: -132.089772
where:
bonds (distance) C4'-P energy: -18.943
bonds (distance) P-C4' energy: -19.078
flat angles C4'-P-C4' energy: -32.542
flat angles P-C4'-P energy: -20.693
tors. eta vs tors. theta energy: -40.834
Dist. restrs. and SS energy: 0.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 226
Temperature: 1.350000
Total energy: -493.361125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.361125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.913284 (E_RNA)
where:
Base-Base interactions energy: -357.520
where: short stacking energy: -136.185
Base-Backbone interact. energy: -0.529
local terms energy: -135.953561
where:
bonds (distance) C4'-P energy: -20.701
bonds (distance) P-C4' energy: -27.934
flat angles C4'-P-C4' energy: -28.579
flat angles P-C4'-P energy: -22.104
tors. eta vs tors. theta energy: -36.635
Dist. restrs. and SS energy: 0.552 (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: 7
=====================================
Write number: 227
Temperature: 0.900000
Total energy: -591.154453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.154453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.230493 (E_RNA)
where:
Base-Base interactions energy: -424.398
where: short stacking energy: -169.864
Base-Backbone interact. energy: -0.575
local terms energy: -167.508038
where:
bonds (distance) C4'-P energy: -29.328
bonds (distance) P-C4' energy: -32.800
flat angles C4'-P-C4' energy: -31.106
flat angles P-C4'-P energy: -23.083
tors. eta vs tors. theta energy: -51.191
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.250 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 227
Temperature: 0.950000
Total energy: -591.440700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.440700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.896506 (E_RNA)
where:
Base-Base interactions energy: -428.265
where: short stacking energy: -175.376
Base-Backbone interact. energy: -0.003
local terms energy: -163.697173
where:
bonds (distance) C4'-P energy: -24.365
bonds (distance) P-C4' energy: -29.312
flat angles C4'-P-C4' energy: -33.354
flat angles P-C4'-P energy: -28.517
tors. eta vs tors. theta energy: -48.149
Dist. restrs. and SS energy: 0.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 227
Temperature: 1.000000
Total energy: -581.506488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.506488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.720140 (E_RNA)
where:
Base-Base interactions energy: -417.327
where: short stacking energy: -162.902
Base-Backbone interact. energy: -0.010
local terms energy: -164.383155
where:
bonds (distance) C4'-P energy: -26.094
bonds (distance) P-C4' energy: -33.704
flat angles C4'-P-C4' energy: -32.945
flat angles P-C4'-P energy: -21.988
tors. eta vs tors. theta energy: -49.653
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: 227
Temperature: 1.050000
Total energy: -574.037638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.037638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.141303 (E_RNA)
where:
Base-Base interactions energy: -414.709
where: short stacking energy: -164.386
Base-Backbone interact. energy: -0.002
local terms energy: -160.009911
where:
bonds (distance) C4'-P energy: -26.934
bonds (distance) P-C4' energy: -28.523
flat angles C4'-P-C4' energy: -32.897
flat angles P-C4'-P energy: -22.864
tors. eta vs tors. theta energy: -48.792
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.579 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 227
Temperature: 1.100000
Total energy: -555.401797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.401797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.729608 (E_RNA)
where:
Base-Base interactions energy: -406.252
where: short stacking energy: -161.534
Base-Backbone interact. energy: -0.487
local terms energy: -150.140331
where:
bonds (distance) C4'-P energy: -22.259
bonds (distance) P-C4' energy: -28.611
flat angles C4'-P-C4' energy: -32.870
flat angles P-C4'-P energy: -20.911
tors. eta vs tors. theta energy: -45.488
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.150 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 227
Temperature: 1.150000
Total energy: -550.802779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.802779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.424092 (E_RNA)
where:
Base-Base interactions energy: -397.581
where: short stacking energy: -160.282
Base-Backbone interact. energy: -0.383
local terms energy: -153.517983
where:
bonds (distance) C4'-P energy: -24.206
bonds (distance) P-C4' energy: -24.179
flat angles C4'-P-C4' energy: -33.224
flat angles P-C4'-P energy: -26.743
tors. eta vs tors. theta energy: -45.165
Dist. restrs. and SS energy: 0.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 227
Temperature: 1.200000
Total energy: -538.146085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.146085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.299084 (E_RNA)
where:
Base-Base interactions energy: -396.623
where: short stacking energy: -155.095
Base-Backbone interact. energy: -0.002
local terms energy: -142.090666
where:
bonds (distance) C4'-P energy: -23.643
bonds (distance) P-C4' energy: -27.718
flat angles C4'-P-C4' energy: -26.191
flat angles P-C4'-P energy: -19.602
tors. eta vs tors. theta energy: -44.936
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 227
Temperature: 1.250000
Total energy: -529.049055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.049055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.397075 (E_RNA)
where:
Base-Base interactions energy: -391.479
where: short stacking energy: -152.512
Base-Backbone interact. energy: -0.002
local terms energy: -138.285452
where:
bonds (distance) C4'-P energy: -19.897
bonds (distance) P-C4' energy: -21.885
flat angles C4'-P-C4' energy: -30.780
flat angles P-C4'-P energy: -19.609
tors. eta vs tors. theta energy: -46.115
Dist. restrs. and SS energy: 0.348 (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: 8
=====================================
Write number: 227
Temperature: 1.300000
Total energy: -505.118475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.118475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.721833 (E_RNA)
where:
Base-Base interactions energy: -379.741
where: short stacking energy: -150.648
Base-Backbone interact. energy: -0.009
local terms energy: -125.971686
where:
bonds (distance) C4'-P energy: -20.440
bonds (distance) P-C4' energy: -25.776
flat angles C4'-P-C4' energy: -23.343
flat angles P-C4'-P energy: -17.432
tors. eta vs tors. theta energy: -38.980
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: 10, replica: 10
=====================================
Write number: 227
Temperature: 1.350000
Total energy: -498.428619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.428619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.623668 (E_RNA)
where:
Base-Base interactions energy: -366.462
where: short stacking energy: -144.396
Base-Backbone interact. energy: -1.130
local terms energy: -131.031810
where:
bonds (distance) C4'-P energy: -11.008
bonds (distance) P-C4' energy: -29.935
flat angles C4'-P-C4' energy: -32.870
flat angles P-C4'-P energy: -12.638
tors. eta vs tors. theta energy: -44.582
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 228
Temperature: 0.900000
Total energy: -601.512495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.512495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.665579 (E_RNA)
where:
Base-Base interactions energy: -436.939
where: short stacking energy: -174.004
Base-Backbone interact. energy: -0.002
local terms energy: -164.801562
where:
bonds (distance) C4'-P energy: -20.488
bonds (distance) P-C4' energy: -29.409
flat angles C4'-P-C4' energy: -36.920
flat angles P-C4'-P energy: -27.806
tors. eta vs tors. theta energy: -50.179
Dist. restrs. and SS energy: 0.153 (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: 7
=====================================
Write number: 228
Temperature: 0.950000
Total energy: -584.295234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.295234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.405762 (E_RNA)
where:
Base-Base interactions energy: -430.119
where: short stacking energy: -173.502
Base-Backbone interact. energy: -0.289
local terms energy: -153.998233
where:
bonds (distance) C4'-P energy: -21.492
bonds (distance) P-C4' energy: -29.311
flat angles C4'-P-C4' energy: -33.731
flat angles P-C4'-P energy: -21.924
tors. eta vs tors. theta energy: -47.540
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: 3, replica: 1
=====================================
Write number: 228
Temperature: 1.000000
Total energy: -561.399740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.399740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.650051 (E_RNA)
where:
Base-Base interactions energy: -412.801
where: short stacking energy: -168.365
Base-Backbone interact. energy: -0.008
local terms energy: -149.599503
where:
bonds (distance) C4'-P energy: -19.715
bonds (distance) P-C4' energy: -27.369
flat angles C4'-P-C4' energy: -35.516
flat angles P-C4'-P energy: -22.701
tors. eta vs tors. theta energy: -44.299
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.759 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 228
Temperature: 1.050000
Total energy: -572.729080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.729080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.256559 (E_RNA)
where:
Base-Base interactions energy: -414.739
where: short stacking energy: -167.504
Base-Backbone interact. energy: -0.122
local terms energy: -158.395678
where:
bonds (distance) C4'-P energy: -29.089
bonds (distance) P-C4' energy: -27.809
flat angles C4'-P-C4' energy: -29.607
flat angles P-C4'-P energy: -22.105
tors. eta vs tors. theta energy: -49.785
Dist. restrs. and SS energy: 0.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 228
Temperature: 1.100000
Total energy: -559.171220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.171220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.321669 (E_RNA)
where:
Base-Base interactions energy: -419.730
where: short stacking energy: -163.789
Base-Backbone interact. energy: -0.148
local terms energy: -139.443970
where:
bonds (distance) C4'-P energy: -17.776
bonds (distance) P-C4' energy: -22.966
flat angles C4'-P-C4' energy: -32.155
flat angles P-C4'-P energy: -19.957
tors. eta vs tors. theta energy: -46.590
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: 4
=====================================
Write number: 228
Temperature: 1.150000
Total energy: -547.638007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.638007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.842611 (E_RNA)
where:
Base-Base interactions energy: -393.497
where: short stacking energy: -151.691
Base-Backbone interact. energy: -0.240
local terms energy: -154.106048
where:
bonds (distance) C4'-P energy: -28.635
bonds (distance) P-C4' energy: -26.258
flat angles C4'-P-C4' energy: -32.011
flat angles P-C4'-P energy: -20.842
tors. eta vs tors. theta energy: -46.360
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: 2
=====================================
Write number: 228
Temperature: 1.200000
Total energy: -528.980807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.980807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.228924 (E_RNA)
where:
Base-Base interactions energy: -385.829
where: short stacking energy: -146.458
Base-Backbone interact. energy: 0.841
local terms energy: -145.489483
where:
bonds (distance) C4'-P energy: -25.008
bonds (distance) P-C4' energy: -19.272
flat angles C4'-P-C4' energy: -33.526
flat angles P-C4'-P energy: -25.795
tors. eta vs tors. theta energy: -41.889
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.249 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 228
Temperature: 1.250000
Total energy: -545.759721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.759721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.794017 (E_RNA)
where:
Base-Base interactions energy: -400.594
where: short stacking energy: -158.923
Base-Backbone interact. energy: -0.626
local terms energy: -145.325019
where:
bonds (distance) C4'-P energy: -20.172
bonds (distance) P-C4' energy: -23.594
flat angles C4'-P-C4' energy: -31.290
flat angles P-C4'-P energy: -21.224
tors. eta vs tors. theta energy: -49.044
Dist. restrs. and SS energy: 0.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.750 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 228
Temperature: 1.300000
Total energy: -501.028489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.028489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.375000 (E_RNA)
where:
Base-Base interactions energy: -378.094
where: short stacking energy: -144.678
Base-Backbone interact. energy: -0.002
local terms energy: -123.279550
where:
bonds (distance) C4'-P energy: -19.494
bonds (distance) P-C4' energy: -15.902
flat angles C4'-P-C4' energy: -26.290
flat angles P-C4'-P energy: -18.843
tors. eta vs tors. theta energy: -42.750
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 228
Temperature: 1.350000
Total energy: -500.263353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.263353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.583981 (E_RNA)
where:
Base-Base interactions energy: -379.331
where: short stacking energy: -145.073
Base-Backbone interact. energy: -0.169
local terms energy: -121.083812
where:
bonds (distance) C4'-P energy: -15.748
bonds (distance) P-C4' energy: -16.779
flat angles C4'-P-C4' energy: -31.400
flat angles P-C4'-P energy: -17.153
tors. eta vs tors. theta energy: -40.003
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: 1, replica: 3
=====================================
Write number: 229
Temperature: 0.900000
Total energy: -592.735623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.735623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.825169 (E_RNA)
where:
Base-Base interactions energy: -429.184
where: short stacking energy: -177.837
Base-Backbone interact. energy: -0.001
local terms energy: -165.240903
where:
bonds (distance) C4'-P energy: -29.390
bonds (distance) P-C4' energy: -27.622
flat angles C4'-P-C4' energy: -31.731
flat angles P-C4'-P energy: -26.129
tors. eta vs tors. theta energy: -50.369
Dist. restrs. and SS energy: 0.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.600 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 229
Temperature: 0.950000
Total energy: -582.657947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.657947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.696192 (E_RNA)
where:
Base-Base interactions energy: -423.589
where: short stacking energy: -168.143
Base-Backbone interact. energy: -0.281
local terms energy: -158.826600
where:
bonds (distance) C4'-P energy: -25.522
bonds (distance) P-C4' energy: -25.328
flat angles C4'-P-C4' energy: -30.950
flat angles P-C4'-P energy: -27.274
tors. eta vs tors. theta energy: -49.752
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: 229
Temperature: 1.000000
Total energy: -563.750408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.750408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.130757 (E_RNA)
where:
Base-Base interactions energy: -407.426
where: short stacking energy: -164.613
Base-Backbone interact. energy: -0.008
local terms energy: -157.450280
where:
bonds (distance) C4'-P energy: -25.548
bonds (distance) P-C4' energy: -30.956
flat angles C4'-P-C4' energy: -32.873
flat angles P-C4'-P energy: -19.509
tors. eta vs tors. theta energy: -48.565
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.753 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 229
Temperature: 1.050000
Total energy: -576.661008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.661008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.772429 (E_RNA)
where:
Base-Base interactions energy: -415.374
where: short stacking energy: -167.138
Base-Backbone interact. energy: -0.281
local terms energy: -161.117620
where:
bonds (distance) C4'-P energy: -27.012
bonds (distance) P-C4' energy: -29.473
flat angles C4'-P-C4' energy: -31.103
flat angles P-C4'-P energy: -25.077
tors. eta vs tors. theta energy: -48.453
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 229
Temperature: 1.100000
Total energy: -562.525473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.525473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.772648 (E_RNA)
where:
Base-Base interactions energy: -406.870
where: short stacking energy: -162.332
Base-Backbone interact. energy: -0.002
local terms energy: -155.900593
where:
bonds (distance) C4'-P energy: -26.600
bonds (distance) P-C4' energy: -30.084
flat angles C4'-P-C4' energy: -30.083
flat angles P-C4'-P energy: -22.834
tors. eta vs tors. theta energy: -46.300
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: 2
=====================================
Write number: 229
Temperature: 1.150000
Total energy: -537.982434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.982434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.204269 (E_RNA)
where:
Base-Base interactions energy: -404.556
where: short stacking energy: -155.576
Base-Backbone interact. energy: -0.185
local terms energy: -133.463346
where:
bonds (distance) C4'-P energy: -21.025
bonds (distance) P-C4' energy: -26.788
flat angles C4'-P-C4' energy: -25.954
flat angles P-C4'-P energy: -16.600
tors. eta vs tors. theta energy: -43.097
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: 4
=====================================
Write number: 229
Temperature: 1.200000
Total energy: -534.881675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.881675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.091645 (E_RNA)
where:
Base-Base interactions energy: -395.817
where: short stacking energy: -152.073
Base-Backbone interact. energy: -0.014
local terms energy: -139.260040
where:
bonds (distance) C4'-P energy: -28.470
bonds (distance) P-C4' energy: -22.726
flat angles C4'-P-C4' energy: -28.701
flat angles P-C4'-P energy: -14.576
tors. eta vs tors. theta energy: -44.787
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: 8, replica: 6
=====================================
Write number: 229
Temperature: 1.250000
Total energy: -533.815846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.815846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.118629 (E_RNA)
where:
Base-Base interactions energy: -390.300
where: short stacking energy: -145.646
Base-Backbone interact. energy: -0.139
local terms energy: -144.396290
where:
bonds (distance) C4'-P energy: -22.062
bonds (distance) P-C4' energy: -31.621
flat angles C4'-P-C4' energy: -32.272
flat angles P-C4'-P energy: -15.867
tors. eta vs tors. theta energy: -42.574
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.716 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 229
Temperature: 1.300000
Total energy: -504.327612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.327612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.745249 (E_RNA)
where:
Base-Base interactions energy: -378.461
where: short stacking energy: -147.432
Base-Backbone interact. energy: -0.013
local terms energy: -126.271181
where:
bonds (distance) C4'-P energy: -25.650
bonds (distance) P-C4' energy: -22.881
flat angles C4'-P-C4' energy: -26.920
flat angles P-C4'-P energy: -9.897
tors. eta vs tors. theta energy: -40.923
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: 10
=====================================
Write number: 229
Temperature: 1.350000
Total energy: -505.700860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.700860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.312778 (E_RNA)
where:
Base-Base interactions energy: -380.003
where: short stacking energy: -146.576
Base-Backbone interact. energy: -0.574
local terms energy: -125.736072
where:
bonds (distance) C4'-P energy: -16.466
bonds (distance) P-C4' energy: -23.322
flat angles C4'-P-C4' energy: -24.857
flat angles P-C4'-P energy: -18.705
tors. eta vs tors. theta energy: -42.386
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: 1, replica: 7
=====================================
Write number: 230
Temperature: 0.900000
Total energy: -593.490393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.490393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.613470 (E_RNA)
where:
Base-Base interactions energy: -430.400
where: short stacking energy: -170.646
Base-Backbone interact. energy: -0.361
local terms energy: -162.852784
where:
bonds (distance) C4'-P energy: -24.985
bonds (distance) P-C4' energy: -31.957
flat angles C4'-P-C4' energy: -34.576
flat angles P-C4'-P energy: -23.674
tors. eta vs tors. theta energy: -47.661
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: 3
=====================================
Write number: 230
Temperature: 0.950000
Total energy: -588.340247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.340247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.513873 (E_RNA)
where:
Base-Base interactions energy: -423.849
where: short stacking energy: -170.614
Base-Backbone interact. energy: -0.002
local terms energy: -164.662198
where:
bonds (distance) C4'-P energy: -26.415
bonds (distance) P-C4' energy: -25.438
flat angles C4'-P-C4' energy: -35.404
flat angles P-C4'-P energy: -24.954
tors. eta vs tors. theta energy: -52.451
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: 1
=====================================
Write number: 230
Temperature: 1.000000
Total energy: -569.912156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.912156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.221672 (E_RNA)
where:
Base-Base interactions energy: -413.148
where: short stacking energy: -168.101
Base-Backbone interact. energy: -0.002
local terms energy: -157.301674
where:
bonds (distance) C4'-P energy: -25.130
bonds (distance) P-C4' energy: -26.914
flat angles C4'-P-C4' energy: -34.588
flat angles P-C4'-P energy: -25.940
tors. eta vs tors. theta energy: -44.730
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 230
Temperature: 1.050000
Total energy: -572.619913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.619913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.802127 (E_RNA)
where:
Base-Base interactions energy: -414.271
where: short stacking energy: -164.982
Base-Backbone interact. energy: -0.672
local terms energy: -157.859099
where:
bonds (distance) C4'-P energy: -21.638
bonds (distance) P-C4' energy: -32.003
flat angles C4'-P-C4' energy: -32.144
flat angles P-C4'-P energy: -21.412
tors. eta vs tors. theta energy: -50.661
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 230
Temperature: 1.100000
Total energy: -564.850435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.850435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.939534 (E_RNA)
where:
Base-Base interactions energy: -415.093
where: short stacking energy: -165.197
Base-Backbone interact. energy: -0.003
local terms energy: -149.844108
where:
bonds (distance) C4'-P energy: -28.901
bonds (distance) P-C4' energy: -25.367
flat angles C4'-P-C4' energy: -28.914
flat angles P-C4'-P energy: -22.509
tors. eta vs tors. theta energy: -44.153
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: 6, replica: 2
=====================================
Write number: 230
Temperature: 1.150000
Total energy: -548.947089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.947089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.497566 (E_RNA)
where:
Base-Base interactions energy: -395.378
where: short stacking energy: -153.301
Base-Backbone interact. energy: -0.608
local terms energy: -154.341981
where:
bonds (distance) C4'-P energy: -29.306
bonds (distance) P-C4' energy: -33.007
flat angles C4'-P-C4' energy: -28.056
flat angles P-C4'-P energy: -17.612
tors. eta vs tors. theta energy: -46.361
Dist. restrs. and SS energy: 0.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.831 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 230
Temperature: 1.200000
Total energy: -536.004548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.004548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.281813 (E_RNA)
where:
Base-Base interactions energy: -385.989
where: short stacking energy: -145.554
Base-Backbone interact. energy: -0.002
local terms energy: -155.019176
where:
bonds (distance) C4'-P energy: -28.657
bonds (distance) P-C4' energy: -33.701
flat angles C4'-P-C4' energy: -25.612
flat angles P-C4'-P energy: -25.228
tors. eta vs tors. theta energy: -41.821
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.729 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 230
Temperature: 1.250000
Total energy: -542.435876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.435876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.657748 (E_RNA)
where:
Base-Base interactions energy: -397.487
where: short stacking energy: -155.576
Base-Backbone interact. energy: -0.579
local terms energy: -144.591487
where:
bonds (distance) C4'-P energy: -26.243
bonds (distance) P-C4' energy: -22.525
flat angles C4'-P-C4' energy: -30.978
flat angles P-C4'-P energy: -19.894
tors. eta vs tors. theta energy: -44.951
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: 9, replica: 10
=====================================
Write number: 230
Temperature: 1.300000
Total energy: -509.333258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.333258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.099292 (E_RNA)
where:
Base-Base interactions energy: -383.775
where: short stacking energy: -148.689
Base-Backbone interact. energy: -0.033
local terms energy: -126.291248
where:
bonds (distance) C4'-P energy: -19.443
bonds (distance) P-C4' energy: -13.815
flat angles C4'-P-C4' energy: -30.913
flat angles P-C4'-P energy: -20.979
tors. eta vs tors. theta energy: -41.141
Dist. restrs. and SS energy: 0.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 230
Temperature: 1.350000
Total energy: -512.966191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.966191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.262088 (E_RNA)
where:
Base-Base interactions energy: -372.959
where: short stacking energy: -141.147
Base-Backbone interact. energy: 0.657
local terms energy: -140.960244
where:
bonds (distance) C4'-P energy: -24.725
bonds (distance) P-C4' energy: -24.183
flat angles C4'-P-C4' energy: -26.052
flat angles P-C4'-P energy: -24.152
tors. eta vs tors. theta energy: -41.848
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 231
Temperature: 0.900000
Total energy: -589.122137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.122137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.338455 (E_RNA)
where:
Base-Base interactions energy: -421.165
where: short stacking energy: -172.154
Base-Backbone interact. energy: -0.012
local terms energy: -168.161143
where:
bonds (distance) C4'-P energy: -27.199
bonds (distance) P-C4' energy: -33.895
flat angles C4'-P-C4' energy: -34.305
flat angles P-C4'-P energy: -24.325
tors. eta vs tors. theta energy: -48.437
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 231
Temperature: 0.950000
Total energy: -577.125666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.125666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.371125 (E_RNA)
where:
Base-Base interactions energy: -426.253
where: short stacking energy: -173.560
Base-Backbone interact. energy: -0.421
local terms energy: -151.731023
where:
bonds (distance) C4'-P energy: -26.273
bonds (distance) P-C4' energy: -26.695
flat angles C4'-P-C4' energy: -29.764
flat angles P-C4'-P energy: -19.898
tors. eta vs tors. theta energy: -49.101
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.034 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 231
Temperature: 1.000000
Total energy: -569.944327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.944327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.006606 (E_RNA)
where:
Base-Base interactions energy: -417.831
where: short stacking energy: -168.497
Base-Backbone interact. energy: -0.000
local terms energy: -153.972386
where:
bonds (distance) C4'-P energy: -24.068
bonds (distance) P-C4' energy: -23.058
flat angles C4'-P-C4' energy: -33.889
flat angles P-C4'-P energy: -24.149
tors. eta vs tors. theta energy: -48.808
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.798 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 231
Temperature: 1.050000
Total energy: -566.917843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.917843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.144412 (E_RNA)
where:
Base-Base interactions energy: -408.748
where: short stacking energy: -165.783
Base-Backbone interact. energy: -0.042
local terms energy: -158.354709
where:
bonds (distance) C4'-P energy: -26.442
bonds (distance) P-C4' energy: -25.263
flat angles C4'-P-C4' energy: -34.282
flat angles P-C4'-P energy: -22.155
tors. eta vs tors. theta energy: -50.214
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: 231
Temperature: 1.100000
Total energy: -558.621308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.621308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.807059 (E_RNA)
where:
Base-Base interactions energy: -403.116
where: short stacking energy: -158.309
Base-Backbone interact. energy: -0.067
local terms energy: -155.624534
where:
bonds (distance) C4'-P energy: -24.723
bonds (distance) P-C4' energy: -26.397
flat angles C4'-P-C4' energy: -35.524
flat angles P-C4'-P energy: -24.240
tors. eta vs tors. theta energy: -44.740
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: 231
Temperature: 1.150000
Total energy: -545.254788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.254788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.481782 (E_RNA)
where:
Base-Base interactions energy: -398.028
where: short stacking energy: -156.766
Base-Backbone interact. energy: 1.157
local terms energy: -148.610641
where:
bonds (distance) C4'-P energy: -23.705
bonds (distance) P-C4' energy: -30.003
flat angles C4'-P-C4' energy: -32.591
flat angles P-C4'-P energy: -16.999
tors. eta vs tors. theta energy: -45.313
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: 7, replica: 2
=====================================
Write number: 231
Temperature: 1.200000
Total energy: -531.260587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.260587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.540750 (E_RNA)
where:
Base-Base interactions energy: -384.443
where: short stacking energy: -145.193
Base-Backbone interact. energy: -0.243
local terms energy: -146.854764
where:
bonds (distance) C4'-P energy: -21.603
bonds (distance) P-C4' energy: -27.778
flat angles C4'-P-C4' energy: -31.340
flat angles P-C4'-P energy: -23.502
tors. eta vs tors. theta energy: -42.632
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: 4
=====================================
Write number: 231
Temperature: 1.250000
Total energy: -535.475753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.475753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.736812 (E_RNA)
where:
Base-Base interactions energy: -391.017
where: short stacking energy: -155.359
Base-Backbone interact. energy: -0.005
local terms energy: -147.562589
where:
bonds (distance) C4'-P energy: -26.675
bonds (distance) P-C4' energy: -25.217
flat angles C4'-P-C4' energy: -26.877
flat angles P-C4'-P energy: -20.479
tors. eta vs tors. theta energy: -48.315
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.848 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 231
Temperature: 1.300000
Total energy: -497.151634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.151634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.797216 (E_RNA)
where:
Base-Base interactions energy: -373.698
where: short stacking energy: -136.215
Base-Backbone interact. energy: -0.134
local terms energy: -123.964694
where:
bonds (distance) C4'-P energy: -21.410
bonds (distance) P-C4' energy: -22.945
flat angles C4'-P-C4' energy: -27.389
flat angles P-C4'-P energy: -11.513
tors. eta vs tors. theta energy: -40.707
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: 8
=====================================
Write number: 231
Temperature: 1.350000
Total energy: -522.403670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.403670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.627062 (E_RNA)
where:
Base-Base interactions energy: -394.403
where: short stacking energy: -148.472
Base-Backbone interact. energy: 0.104
local terms energy: -130.206425
where:
bonds (distance) C4'-P energy: -20.837
bonds (distance) P-C4' energy: -20.354
flat angles C4'-P-C4' energy: -24.640
flat angles P-C4'-P energy: -19.151
tors. eta vs tors. theta energy: -45.225
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.879 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 232
Temperature: 0.900000
Total energy: -584.490852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.490852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.610538 (E_RNA)
where:
Base-Base interactions energy: -414.898
where: short stacking energy: -161.579
Base-Backbone interact. energy: -0.273
local terms energy: -170.124518
where:
bonds (distance) C4'-P energy: -32.001
bonds (distance) P-C4' energy: -30.595
flat angles C4'-P-C4' energy: -31.236
flat angles P-C4'-P energy: -26.531
tors. eta vs tors. theta energy: -49.761
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.685 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 232
Temperature: 0.950000
Total energy: -586.989738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.989738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.317398 (E_RNA)
where:
Base-Base interactions energy: -431.012
where: short stacking energy: -171.885
Base-Backbone interact. energy: -0.003
local terms energy: -156.302759
where:
bonds (distance) C4'-P energy: -30.032
bonds (distance) P-C4' energy: -24.678
flat angles C4'-P-C4' energy: -34.570
flat angles P-C4'-P energy: -16.654
tors. eta vs tors. theta energy: -50.370
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: 3, replica: 5
=====================================
Write number: 232
Temperature: 1.000000
Total energy: -574.814357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.814357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.002703 (E_RNA)
where:
Base-Base interactions energy: -413.828
where: short stacking energy: -168.364
Base-Backbone interact. energy: -0.002
local terms energy: -161.286057
where:
bonds (distance) C4'-P energy: -27.071
bonds (distance) P-C4' energy: -27.673
flat angles C4'-P-C4' energy: -36.529
flat angles P-C4'-P energy: -23.611
tors. eta vs tors. theta energy: -46.402
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 232
Temperature: 1.050000
Total energy: -573.288909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.288909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.730287 (E_RNA)
where:
Base-Base interactions energy: -411.214
where: short stacking energy: -169.183
Base-Backbone interact. energy: -0.039
local terms energy: -164.076895
where:
bonds (distance) C4'-P energy: -27.594
bonds (distance) P-C4' energy: -33.791
flat angles C4'-P-C4' energy: -33.022
flat angles P-C4'-P energy: -21.561
tors. eta vs tors. theta energy: -48.110
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.600 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 232
Temperature: 1.100000
Total energy: -561.463738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.463738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.961511 (E_RNA)
where:
Base-Base interactions energy: -404.198
where: short stacking energy: -160.961
Base-Backbone interact. energy: -0.263
local terms energy: -158.130770
where:
bonds (distance) C4'-P energy: -23.929
bonds (distance) P-C4' energy: -31.426
flat angles C4'-P-C4' energy: -33.268
flat angles P-C4'-P energy: -20.155
tors. eta vs tors. theta energy: -49.353
Dist. restrs. and SS energy: 0.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.631 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 232
Temperature: 1.150000
Total energy: -548.878038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.878038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.366837 (E_RNA)
where:
Base-Base interactions energy: -390.565
where: short stacking energy: -153.030
Base-Backbone interact. energy: -0.122
local terms energy: -159.094643
where:
bonds (distance) C4'-P energy: -23.910
bonds (distance) P-C4' energy: -30.491
flat angles C4'-P-C4' energy: -33.003
flat angles P-C4'-P energy: -26.195
tors. eta vs tors. theta energy: -45.495
Dist. restrs. and SS energy: 0.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 232
Temperature: 1.200000
Total energy: -543.403989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.403989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.766090 (E_RNA)
where:
Base-Base interactions energy: -403.038
where: short stacking energy: -164.195
Base-Backbone interact. energy: -0.001
local terms energy: -141.561692
where:
bonds (distance) C4'-P energy: -26.402
bonds (distance) P-C4' energy: -23.786
flat angles C4'-P-C4' energy: -24.366
flat angles P-C4'-P energy: -18.898
tors. eta vs tors. theta energy: -48.109
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.834 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 232
Temperature: 1.250000
Total energy: -530.566267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.566267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.797937 (E_RNA)
where:
Base-Base interactions energy: -385.937
where: short stacking energy: -146.064
Base-Backbone interact. energy: -0.255
local terms energy: -145.905954
where:
bonds (distance) C4'-P energy: -22.251
bonds (distance) P-C4' energy: -28.264
flat angles C4'-P-C4' energy: -29.244
flat angles P-C4'-P energy: -20.587
tors. eta vs tors. theta energy: -45.560
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.300 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 232
Temperature: 1.300000
Total energy: -499.721371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.721371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.478475 (E_RNA)
where:
Base-Base interactions energy: -380.795
where: short stacking energy: -152.320
Base-Backbone interact. energy: -0.429
local terms energy: -119.895001
where:
bonds (distance) C4'-P energy: -19.489
bonds (distance) P-C4' energy: -17.083
flat angles C4'-P-C4' energy: -25.474
flat angles P-C4'-P energy: -14.837
tors. eta vs tors. theta energy: -43.013
Dist. restrs. and SS energy: 0.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.641 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 232
Temperature: 1.350000
Total energy: -483.113400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.113400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.486868 (E_RNA)
where:
Base-Base interactions energy: -359.695
where: short stacking energy: -137.737
Base-Backbone interact. energy: -0.432
local terms energy: -123.360152
where:
bonds (distance) C4'-P energy: -25.165
bonds (distance) P-C4' energy: -24.598
flat angles C4'-P-C4' energy: -25.743
flat angles P-C4'-P energy: -12.806
tors. eta vs tors. theta energy: -35.049
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: 3
=====================================
Write number: 233
Temperature: 0.900000
Total energy: -589.410808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.410808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.504017 (E_RNA)
where:
Base-Base interactions energy: -422.412
where: short stacking energy: -176.363
Base-Backbone interact. energy: -0.051
local terms energy: -167.041010
where:
bonds (distance) C4'-P energy: -25.584
bonds (distance) P-C4' energy: -32.999
flat angles C4'-P-C4' energy: -35.284
flat angles P-C4'-P energy: -24.612
tors. eta vs tors. theta energy: -48.562
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: 5
=====================================
Write number: 233
Temperature: 0.950000
Total energy: -579.633856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.633856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.807707 (E_RNA)
where:
Base-Base interactions energy: -412.422
where: short stacking energy: -162.779
Base-Backbone interact. energy: -0.101
local terms energy: -167.284734
where:
bonds (distance) C4'-P energy: -26.315
bonds (distance) P-C4' energy: -32.105
flat angles C4'-P-C4' energy: -33.620
flat angles P-C4'-P energy: -25.405
tors. eta vs tors. theta energy: -49.840
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: 7
=====================================
Write number: 233
Temperature: 1.000000
Total energy: -576.091896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.091896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.293935 (E_RNA)
where:
Base-Base interactions energy: -414.947
where: short stacking energy: -166.756
Base-Backbone interact. energy: -0.000
local terms energy: -161.346874
where:
bonds (distance) C4'-P energy: -27.390
bonds (distance) P-C4' energy: -30.453
flat angles C4'-P-C4' energy: -31.285
flat angles P-C4'-P energy: -24.430
tors. eta vs tors. theta energy: -47.789
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: 9
=====================================
Write number: 233
Temperature: 1.050000
Total energy: -578.771588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.771588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.995147 (E_RNA)
where:
Base-Base interactions energy: -410.669
where: short stacking energy: -163.135
Base-Backbone interact. energy: -0.413
local terms energy: -167.912848
where:
bonds (distance) C4'-P energy: -26.393
bonds (distance) P-C4' energy: -32.081
flat angles C4'-P-C4' energy: -31.279
flat angles P-C4'-P energy: -27.715
tors. eta vs tors. theta energy: -50.445
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 233
Temperature: 1.100000
Total energy: -542.239816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.239816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.720552 (E_RNA)
where:
Base-Base interactions energy: -402.884
where: short stacking energy: -156.483
Base-Backbone interact. energy: -0.885
local terms energy: -139.131273
where:
bonds (distance) C4'-P energy: -17.171
bonds (distance) P-C4' energy: -26.744
flat angles C4'-P-C4' energy: -31.949
flat angles P-C4'-P energy: -20.317
tors. eta vs tors. theta energy: -42.950
Dist. restrs. and SS energy: 0.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 233
Temperature: 1.150000
Total energy: -556.713717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.713717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.133279 (E_RNA)
where:
Base-Base interactions energy: -405.437
where: short stacking energy: -161.673
Base-Backbone interact. energy: -0.002
local terms energy: -151.694062
where:
bonds (distance) C4'-P energy: -21.873
bonds (distance) P-C4' energy: -24.891
flat angles C4'-P-C4' energy: -31.404
flat angles P-C4'-P energy: -25.289
tors. eta vs tors. theta energy: -48.237
Dist. restrs. and SS energy: 0.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 233
Temperature: 1.200000
Total energy: -543.617934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.617934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.831254 (E_RNA)
where:
Base-Base interactions energy: -392.953
where: short stacking energy: -157.337
Base-Backbone interact. energy: -0.089
local terms energy: -150.789951
where:
bonds (distance) C4'-P energy: -24.075
bonds (distance) P-C4' energy: -28.339
flat angles C4'-P-C4' energy: -31.483
flat angles P-C4'-P energy: -18.615
tors. eta vs tors. theta energy: -48.277
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: 8, replica: 8
=====================================
Write number: 233
Temperature: 1.250000
Total energy: -506.466103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.466103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.704006 (E_RNA)
where:
Base-Base interactions energy: -385.564
where: short stacking energy: -150.090
Base-Backbone interact. energy: -0.003
local terms energy: -121.137480
where:
bonds (distance) C4'-P energy: -16.008
bonds (distance) P-C4' energy: -21.661
flat angles C4'-P-C4' energy: -22.548
flat angles P-C4'-P energy: -18.271
tors. eta vs tors. theta energy: -42.650
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: 2
=====================================
Write number: 233
Temperature: 1.300000
Total energy: -525.122894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.122894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.652128 (E_RNA)
where:
Base-Base interactions energy: -387.703
where: short stacking energy: -150.843
Base-Backbone interact. energy: -0.332
local terms energy: -137.616818
where:
bonds (distance) C4'-P energy: -22.388
bonds (distance) P-C4' energy: -24.195
flat angles C4'-P-C4' energy: -23.437
flat angles P-C4'-P energy: -22.426
tors. eta vs tors. theta energy: -45.170
Dist. restrs. and SS energy: 0.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 233
Temperature: 1.350000
Total energy: -482.563778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.563778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.721890 (E_RNA)
where:
Base-Base interactions energy: -360.501
where: short stacking energy: -130.774
Base-Backbone interact. energy: 0.774
local terms energy: -122.995164
where:
bonds (distance) C4'-P energy: -19.276
bonds (distance) P-C4' energy: -25.016
flat angles C4'-P-C4' energy: -26.846
flat angles P-C4'-P energy: -15.280
tors. eta vs tors. theta energy: -36.577
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: 1, replica: 3
=====================================
Write number: 234
Temperature: 0.900000
Total energy: -591.377140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.377140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.625372 (E_RNA)
where:
Base-Base interactions energy: -418.005
where: short stacking energy: -165.209
Base-Backbone interact. energy: -0.005
local terms energy: -173.615568
where:
bonds (distance) C4'-P energy: -28.996
bonds (distance) P-C4' energy: -32.077
flat angles C4'-P-C4' energy: -35.430
flat angles P-C4'-P energy: -28.766
tors. eta vs tors. theta energy: -48.347
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: 5
=====================================
Write number: 234
Temperature: 0.950000
Total energy: -576.855708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.855708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.247701 (E_RNA)
where:
Base-Base interactions energy: -420.704
where: short stacking energy: -167.043
Base-Backbone interact. energy: -0.000
local terms energy: -156.543706
where:
bonds (distance) C4'-P energy: -26.491
bonds (distance) P-C4' energy: -27.355
flat angles C4'-P-C4' energy: -29.941
flat angles P-C4'-P energy: -24.634
tors. eta vs tors. theta energy: -48.123
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: 234
Temperature: 1.000000
Total energy: -574.320415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.320415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.878451 (E_RNA)
where:
Base-Base interactions energy: -415.901
where: short stacking energy: -167.446
Base-Backbone interact. energy: -0.031
local terms energy: -158.947008
where:
bonds (distance) C4'-P energy: -29.215
bonds (distance) P-C4' energy: -30.766
flat angles C4'-P-C4' energy: -29.893
flat angles P-C4'-P energy: -22.463
tors. eta vs tors. theta energy: -46.610
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: 7
=====================================
Write number: 234
Temperature: 1.050000
Total energy: -576.922228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.922228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.090685 (E_RNA)
where:
Base-Base interactions energy: -418.922
where: short stacking energy: -167.459
Base-Backbone interact. energy: -0.001
local terms energy: -158.167881
where:
bonds (distance) C4'-P energy: -26.423
bonds (distance) P-C4' energy: -32.661
flat angles C4'-P-C4' energy: -29.770
flat angles P-C4'-P energy: -20.755
tors. eta vs tors. theta energy: -48.559
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 234
Temperature: 1.100000
Total energy: -567.430118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.430118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.849456 (E_RNA)
where:
Base-Base interactions energy: -413.402
where: short stacking energy: -164.439
Base-Backbone interact. energy: 1.862
local terms energy: -159.397566
where:
bonds (distance) C4'-P energy: -26.980
bonds (distance) P-C4' energy: -31.464
flat angles C4'-P-C4' energy: -26.761
flat angles P-C4'-P energy: -25.937
tors. eta vs tors. theta energy: -48.255
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.089 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 234
Temperature: 1.150000
Total energy: -557.614901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.614901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.707438 (E_RNA)
where:
Base-Base interactions energy: -410.683
where: short stacking energy: -161.491
Base-Backbone interact. energy: -0.001
local terms energy: -147.628884
where:
bonds (distance) C4'-P energy: -25.005
bonds (distance) P-C4' energy: -24.220
flat angles C4'-P-C4' energy: -32.053
flat angles P-C4'-P energy: -19.586
tors. eta vs tors. theta energy: -46.765
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 234
Temperature: 1.200000
Total energy: -523.913604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.913604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.317045 (E_RNA)
where:
Base-Base interactions energy: -394.195
where: short stacking energy: -152.788
Base-Backbone interact. energy: -0.180
local terms energy: -129.942019
where:
bonds (distance) C4'-P energy: -15.979
bonds (distance) P-C4' energy: -25.723
flat angles C4'-P-C4' energy: -29.830
flat angles P-C4'-P energy: -18.608
tors. eta vs tors. theta energy: -39.802
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: 8, replica: 6
=====================================
Write number: 234
Temperature: 1.250000
Total energy: -522.297856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.297856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.561742 (E_RNA)
where:
Base-Base interactions energy: -389.322
where: short stacking energy: -148.782
Base-Backbone interact. energy: 0.031
local terms energy: -133.829146
where:
bonds (distance) C4'-P energy: -13.558
bonds (distance) P-C4' energy: -32.116
flat angles C4'-P-C4' energy: -28.119
flat angles P-C4'-P energy: -20.267
tors. eta vs tors. theta energy: -39.769
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 234
Temperature: 1.300000
Total energy: -546.169837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.169837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.643351 (E_RNA)
where:
Base-Base interactions energy: -395.279
where: short stacking energy: -150.478
Base-Backbone interact. energy: -0.559
local terms energy: -150.805989
where:
bonds (distance) C4'-P energy: -22.224
bonds (distance) P-C4' energy: -26.985
flat angles C4'-P-C4' energy: -31.000
flat angles P-C4'-P energy: -22.705
tors. eta vs tors. theta energy: -47.892
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: 10, replica: 10
=====================================
Write number: 234
Temperature: 1.350000
Total energy: -462.579490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.579490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.545242 (E_RNA)
where:
Base-Base interactions energy: -348.563
where: short stacking energy: -130.329
Base-Backbone interact. energy: 0.469
local terms energy: -115.451775
where:
bonds (distance) C4'-P energy: -12.076
bonds (distance) P-C4' energy: -23.393
flat angles C4'-P-C4' energy: -29.440
flat angles P-C4'-P energy: -16.693
tors. eta vs tors. theta energy: -33.850
Dist. restrs. and SS energy: 0.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 235
Temperature: 0.900000
Total energy: -590.591524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.591524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.001009 (E_RNA)
where:
Base-Base interactions energy: -420.588
where: short stacking energy: -174.943
Base-Backbone interact. energy: -0.041
local terms energy: -171.556149
where:
bonds (distance) C4'-P energy: -28.000
bonds (distance) P-C4' energy: -30.534
flat angles C4'-P-C4' energy: -36.814
flat angles P-C4'-P energy: -26.901
tors. eta vs tors. theta energy: -49.307
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.184 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 235
Temperature: 0.950000
Total energy: -566.704544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.704544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.828174 (E_RNA)
where:
Base-Base interactions energy: -405.900
where: short stacking energy: -161.504
Base-Backbone interact. energy: -0.082
local terms energy: -160.846017
where:
bonds (distance) C4'-P energy: -32.487
bonds (distance) P-C4' energy: -26.728
flat angles C4'-P-C4' energy: -30.781
flat angles P-C4'-P energy: -23.027
tors. eta vs tors. theta energy: -47.823
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 235
Temperature: 1.000000
Total energy: -575.228387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.228387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.400495 (E_RNA)
where:
Base-Base interactions energy: -423.934
where: short stacking energy: -163.355
Base-Backbone interact. energy: -0.235
local terms energy: -151.231437
where:
bonds (distance) C4'-P energy: -21.189
bonds (distance) P-C4' energy: -25.848
flat angles C4'-P-C4' energy: -32.429
flat angles P-C4'-P energy: -24.103
tors. eta vs tors. theta energy: -47.662
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 235
Temperature: 1.050000
Total energy: -564.561186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.561186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.755525 (E_RNA)
where:
Base-Base interactions energy: -417.617
where: short stacking energy: -163.041
Base-Backbone interact. energy: -0.012
local terms energy: -147.125697
where:
bonds (distance) C4'-P energy: -18.103
bonds (distance) P-C4' energy: -30.058
flat angles C4'-P-C4' energy: -27.508
flat angles P-C4'-P energy: -26.860
tors. eta vs tors. theta energy: -44.597
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: 5, replica: 7
=====================================
Write number: 235
Temperature: 1.100000
Total energy: -572.910603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.910603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.057781 (E_RNA)
where:
Base-Base interactions energy: -415.696
where: short stacking energy: -161.942
Base-Backbone interact. energy: -0.123
local terms energy: -157.238902
where:
bonds (distance) C4'-P energy: -27.232
bonds (distance) P-C4' energy: -24.847
flat angles C4'-P-C4' energy: -28.283
flat angles P-C4'-P energy: -24.620
tors. eta vs tors. theta energy: -52.257
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: 6, replica: 4
=====================================
Write number: 235
Temperature: 1.150000
Total energy: -556.038529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.038529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.438055 (E_RNA)
where:
Base-Base interactions energy: -409.165
where: short stacking energy: -163.105
Base-Backbone interact. energy: -0.002
local terms energy: -147.270632
where:
bonds (distance) C4'-P energy: -31.217
bonds (distance) P-C4' energy: -21.076
flat angles C4'-P-C4' energy: -29.022
flat angles P-C4'-P energy: -17.628
tors. eta vs tors. theta energy: -48.328
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: 8
=====================================
Write number: 235
Temperature: 1.200000
Total energy: -534.946384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.946384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.188782 (E_RNA)
where:
Base-Base interactions energy: -402.768
where: short stacking energy: -152.761
Base-Backbone interact. energy: -0.051
local terms energy: -132.369732
where:
bonds (distance) C4'-P energy: -20.953
bonds (distance) P-C4' energy: -16.915
flat angles C4'-P-C4' energy: -31.895
flat angles P-C4'-P energy: -19.819
tors. eta vs tors. theta energy: -42.789
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: 2
=====================================
Write number: 235
Temperature: 1.250000
Total energy: -537.690325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.690325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.387554 (E_RNA)
where:
Base-Base interactions energy: -389.205
where: short stacking energy: -153.150
Base-Backbone interact. energy: -0.005
local terms energy: -149.177134
where:
bonds (distance) C4'-P energy: -19.739
bonds (distance) P-C4' energy: -29.712
flat angles C4'-P-C4' energy: -31.079
flat angles P-C4'-P energy: -22.533
tors. eta vs tors. theta energy: -46.114
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: 6
=====================================
Write number: 235
Temperature: 1.300000
Total energy: -526.632963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.632963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.848422 (E_RNA)
where:
Base-Base interactions energy: -391.935
where: short stacking energy: -158.423
Base-Backbone interact. energy: 0.387
local terms energy: -135.576715
where:
bonds (distance) C4'-P energy: -25.661
bonds (distance) P-C4' energy: -26.030
flat angles C4'-P-C4' energy: -24.931
flat angles P-C4'-P energy: -13.941
tors. eta vs tors. theta energy: -45.013
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 235
Temperature: 1.350000
Total energy: -462.789877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.789877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.110725 (E_RNA)
where:
Base-Base interactions energy: -351.777
where: short stacking energy: -128.550
Base-Backbone interact. energy: -0.062
local terms energy: -112.272020
where:
bonds (distance) C4'-P energy: -16.576
bonds (distance) P-C4' energy: -22.121
flat angles C4'-P-C4' energy: -25.783
flat angles P-C4'-P energy: -13.892
tors. eta vs tors. theta energy: -33.900
Dist. restrs. and SS energy: 1.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 236
Temperature: 0.900000
Total energy: -591.612046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.612046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.676823 (E_RNA)
where:
Base-Base interactions energy: -424.373
where: short stacking energy: -168.311
Base-Backbone interact. energy: -0.001
local terms energy: -167.608468
where:
bonds (distance) C4'-P energy: -26.169
bonds (distance) P-C4' energy: -32.542
flat angles C4'-P-C4' energy: -34.149
flat angles P-C4'-P energy: -25.885
tors. eta vs tors. theta energy: -48.864
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 236
Temperature: 0.950000
Total energy: -578.157125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.157125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.536719 (E_RNA)
where:
Base-Base interactions energy: -418.639
where: short stacking energy: -169.227
Base-Backbone interact. energy: -0.006
local terms energy: -159.891690
where:
bonds (distance) C4'-P energy: -26.658
bonds (distance) P-C4' energy: -31.391
flat angles C4'-P-C4' energy: -33.204
flat angles P-C4'-P energy: -22.947
tors. eta vs tors. theta energy: -45.691
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: 236
Temperature: 1.000000
Total energy: -584.394031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.394031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.584545 (E_RNA)
where:
Base-Base interactions energy: -423.917
where: short stacking energy: -169.958
Base-Backbone interact. energy: -0.000
local terms energy: -162.089139
where:
bonds (distance) C4'-P energy: -22.981
bonds (distance) P-C4' energy: -27.352
flat angles C4'-P-C4' energy: -35.510
flat angles P-C4'-P energy: -24.324
tors. eta vs tors. theta energy: -51.923
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.422 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 236
Temperature: 1.050000
Total energy: -571.637669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.637669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.205277 (E_RNA)
where:
Base-Base interactions energy: -408.030
where: short stacking energy: -160.824
Base-Backbone interact. energy: -0.213
local terms energy: -163.962193
where:
bonds (distance) C4'-P energy: -28.226
bonds (distance) P-C4' energy: -31.983
flat angles C4'-P-C4' energy: -33.014
flat angles P-C4'-P energy: -23.416
tors. eta vs tors. theta energy: -47.323
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: 5, replica: 7
=====================================
Write number: 236
Temperature: 1.100000
Total energy: -563.654694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.654694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.942134 (E_RNA)
where:
Base-Base interactions energy: -409.304
where: short stacking energy: -161.045
Base-Backbone interact. energy: -0.001
local terms energy: -154.637690
where:
bonds (distance) C4'-P energy: -24.166
bonds (distance) P-C4' energy: -33.391
flat angles C4'-P-C4' energy: -29.939
flat angles P-C4'-P energy: -18.583
tors. eta vs tors. theta energy: -48.559
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: 6, replica: 4
=====================================
Write number: 236
Temperature: 1.150000
Total energy: -564.757086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.757086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.258842 (E_RNA)
where:
Base-Base interactions energy: -407.734
where: short stacking energy: -164.549
Base-Backbone interact. energy: -0.001
local terms energy: -157.523853
where:
bonds (distance) C4'-P energy: -29.210
bonds (distance) P-C4' energy: -26.971
flat angles C4'-P-C4' energy: -29.507
flat angles P-C4'-P energy: -23.800
tors. eta vs tors. theta energy: -48.034
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: 7, replica: 2
=====================================
Write number: 236
Temperature: 1.200000
Total energy: -545.861669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.861669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.400279 (E_RNA)
where:
Base-Base interactions energy: -400.633
where: short stacking energy: -156.661
Base-Backbone interact. energy: -0.017
local terms energy: -145.749749
where:
bonds (distance) C4'-P energy: -19.865
bonds (distance) P-C4' energy: -28.614
flat angles C4'-P-C4' energy: -30.421
flat angles P-C4'-P energy: -18.856
tors. eta vs tors. theta energy: -47.994
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: 8
=====================================
Write number: 236
Temperature: 1.250000
Total energy: -528.752298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.752298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.810683 (E_RNA)
where:
Base-Base interactions energy: -383.357
where: short stacking energy: -144.153
Base-Backbone interact. energy: -0.187
local terms energy: -145.266103
where:
bonds (distance) C4'-P energy: -25.801
bonds (distance) P-C4' energy: -31.334
flat angles C4'-P-C4' energy: -29.424
flat angles P-C4'-P energy: -20.244
tors. eta vs tors. theta energy: -38.462
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: 9, replica: 10
=====================================
Write number: 236
Temperature: 1.300000
Total energy: -484.114233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.114233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.711327 (E_RNA)
where:
Base-Base interactions energy: -364.319
where: short stacking energy: -138.560
Base-Backbone interact. energy: -0.053
local terms energy: -121.858217
where:
bonds (distance) C4'-P energy: -20.660
bonds (distance) P-C4' energy: -19.121
flat angles C4'-P-C4' energy: -27.400
flat angles P-C4'-P energy: -18.694
tors. eta vs tors. theta energy: -35.984
Dist. restrs. and SS energy: 0.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.519 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 236
Temperature: 1.350000
Total energy: -510.008174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.008174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.309931 (E_RNA)
where:
Base-Base interactions energy: -380.114
where: short stacking energy: -140.198
Base-Backbone interact. energy: -0.295
local terms energy: -129.901185
where:
bonds (distance) C4'-P energy: -15.852
bonds (distance) P-C4' energy: -21.849
flat angles C4'-P-C4' energy: -27.539
flat angles P-C4'-P energy: -23.544
tors. eta vs tors. theta energy: -41.117
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: 1, replica: 3
=====================================
Write number: 237
Temperature: 0.900000
Total energy: -597.373525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.373525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.697824 (E_RNA)
where:
Base-Base interactions energy: -433.598
where: short stacking energy: -175.101
Base-Backbone interact. energy: -0.283
local terms energy: -163.816972
where:
bonds (distance) C4'-P energy: -29.473
bonds (distance) P-C4' energy: -23.424
flat angles C4'-P-C4' energy: -31.486
flat angles P-C4'-P energy: -26.987
tors. eta vs tors. theta energy: -52.446
Dist. restrs. and SS energy: 0.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 237
Temperature: 0.950000
Total energy: -585.486891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.486891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.890847 (E_RNA)
where:
Base-Base interactions energy: -411.558
where: short stacking energy: -164.335
Base-Backbone interact. energy: -0.773
local terms energy: -173.560424
where:
bonds (distance) C4'-P energy: -32.172
bonds (distance) P-C4' energy: -33.210
flat angles C4'-P-C4' energy: -33.274
flat angles P-C4'-P energy: -25.841
tors. eta vs tors. theta energy: -49.064
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: 9
=====================================
Write number: 237
Temperature: 1.000000
Total energy: -581.290800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.290800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.478732 (E_RNA)
where:
Base-Base interactions energy: -427.593
where: short stacking energy: -173.369
Base-Backbone interact. energy: -0.044
local terms energy: -154.033536
where:
bonds (distance) C4'-P energy: -23.155
bonds (distance) P-C4' energy: -30.880
flat angles C4'-P-C4' energy: -28.497
flat angles P-C4'-P energy: -23.181
tors. eta vs tors. theta energy: -48.321
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 237
Temperature: 1.050000
Total energy: -569.866694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.866694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.994971 (E_RNA)
where:
Base-Base interactions energy: -426.434
where: short stacking energy: -172.417
Base-Backbone interact. energy: -0.003
local terms energy: -143.558047
where:
bonds (distance) C4'-P energy: -23.360
bonds (distance) P-C4' energy: -19.833
flat angles C4'-P-C4' energy: -33.081
flat angles P-C4'-P energy: -19.285
tors. eta vs tors. theta energy: -47.998
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: 7
=====================================
Write number: 237
Temperature: 1.100000
Total energy: -565.993049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.993049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.285661 (E_RNA)
where:
Base-Base interactions energy: -417.454
where: short stacking energy: -163.481
Base-Backbone interact. energy: -0.202
local terms energy: -149.248160
where:
bonds (distance) C4'-P energy: -19.985
bonds (distance) P-C4' energy: -20.833
flat angles C4'-P-C4' energy: -32.490
flat angles P-C4'-P energy: -26.412
tors. eta vs tors. theta energy: -49.528
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 237
Temperature: 1.150000
Total energy: -564.473768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.473768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.659645 (E_RNA)
where:
Base-Base interactions energy: -409.417
where: short stacking energy: -167.184
Base-Backbone interact. energy: -0.024
local terms energy: -155.218047
where:
bonds (distance) C4'-P energy: -28.560
bonds (distance) P-C4' energy: -25.278
flat angles C4'-P-C4' energy: -28.226
flat angles P-C4'-P energy: -25.342
tors. eta vs tors. theta energy: -47.812
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: 7, replica: 4
=====================================
Write number: 237
Temperature: 1.200000
Total energy: -529.885131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.885131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.142000 (E_RNA)
where:
Base-Base interactions energy: -393.101
where: short stacking energy: -149.685
Base-Backbone interact. energy: -0.022
local terms energy: -137.019222
where:
bonds (distance) C4'-P energy: -26.338
bonds (distance) P-C4' energy: -21.479
flat angles C4'-P-C4' energy: -31.234
flat angles P-C4'-P energy: -16.714
tors. eta vs tors. theta energy: -41.255
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 237
Temperature: 1.250000
Total energy: -493.082988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.082988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.204599 (E_RNA)
where:
Base-Base interactions energy: -364.565
where: short stacking energy: -140.487
Base-Backbone interact. energy: 0.938
local terms energy: -130.577728
where:
bonds (distance) C4'-P energy: -26.595
bonds (distance) P-C4' energy: -24.192
flat angles C4'-P-C4' energy: -25.928
flat angles P-C4'-P energy: -18.233
tors. eta vs tors. theta energy: -35.630
Dist. restrs. and SS energy: 1.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 237
Temperature: 1.300000
Total energy: -501.890993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.890993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.735724 (E_RNA)
where:
Base-Base interactions energy: -374.381
where: short stacking energy: -150.875
Base-Backbone interact. energy: -0.288
local terms energy: -128.169835
where:
bonds (distance) C4'-P energy: -20.079
bonds (distance) P-C4' energy: -18.734
flat angles C4'-P-C4' energy: -24.512
flat angles P-C4'-P energy: -23.010
tors. eta vs tors. theta energy: -41.834
Dist. restrs. and SS energy: 0.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 237
Temperature: 1.350000
Total energy: -500.168284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.168284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.563320 (E_RNA)
where:
Base-Base interactions energy: -373.159
where: short stacking energy: -142.180
Base-Backbone interact. energy: -0.339
local terms energy: -127.252685
where:
bonds (distance) C4'-P energy: -22.780
bonds (distance) P-C4' energy: -17.178
flat angles C4'-P-C4' energy: -24.816
flat angles P-C4'-P energy: -19.692
tors. eta vs tors. theta energy: -42.786
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 238
Temperature: 0.900000
Total energy: -588.910637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.910637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.962438 (E_RNA)
where:
Base-Base interactions energy: -435.144
where: short stacking energy: -174.964
Base-Backbone interact. energy: -0.000
local terms energy: -154.161997
where:
bonds (distance) C4'-P energy: -23.644
bonds (distance) P-C4' energy: -19.746
flat angles C4'-P-C4' energy: -34.056
flat angles P-C4'-P energy: -24.907
tors. eta vs tors. theta energy: -51.808
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 238
Temperature: 0.950000
Total energy: -582.151116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.151116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.341283 (E_RNA)
where:
Base-Base interactions energy: -420.555
where: short stacking energy: -164.104
Base-Backbone interact. energy: -0.122
local terms energy: -161.853435
where:
bonds (distance) C4'-P energy: -26.143
bonds (distance) P-C4' energy: -31.876
flat angles C4'-P-C4' energy: -30.982
flat angles P-C4'-P energy: -26.356
tors. eta vs tors. theta energy: -46.497
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 238
Temperature: 1.000000
Total energy: -580.808908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.808908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.983774 (E_RNA)
where:
Base-Base interactions energy: -418.032
where: short stacking energy: -166.283
Base-Backbone interact. energy: -0.000
local terms energy: -163.865611
where:
bonds (distance) C4'-P energy: -26.710
bonds (distance) P-C4' energy: -30.915
flat angles C4'-P-C4' energy: -31.771
flat angles P-C4'-P energy: -26.582
tors. eta vs tors. theta energy: -47.888
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.914 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 238
Temperature: 1.050000
Total energy: -561.551600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.551600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.969660 (E_RNA)
where:
Base-Base interactions energy: -408.657
where: short stacking energy: -163.178
Base-Backbone interact. energy: -0.001
local terms energy: -153.311657
where:
bonds (distance) C4'-P energy: -18.908
bonds (distance) P-C4' energy: -26.637
flat angles C4'-P-C4' energy: -35.821
flat angles P-C4'-P energy: -21.135
tors. eta vs tors. theta energy: -50.810
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 238
Temperature: 1.100000
Total energy: -567.190213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.190213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.363448 (E_RNA)
where:
Base-Base interactions energy: -411.859
where: short stacking energy: -167.880
Base-Backbone interact. energy: -0.001
local terms energy: -155.503527
where:
bonds (distance) C4'-P energy: -28.956
bonds (distance) P-C4' energy: -29.680
flat angles C4'-P-C4' energy: -28.744
flat angles P-C4'-P energy: -21.388
tors. eta vs tors. theta energy: -46.736
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: 6, replica: 7
=====================================
Write number: 238
Temperature: 1.150000
Total energy: -555.908523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.908523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.214593 (E_RNA)
where:
Base-Base interactions energy: -407.176
where: short stacking energy: -162.673
Base-Backbone interact. energy: -0.593
local terms energy: -149.931394
where:
bonds (distance) C4'-P energy: -22.944
bonds (distance) P-C4' energy: -23.159
flat angles C4'-P-C4' energy: -30.831
flat angles P-C4'-P energy: -24.752
tors. eta vs tors. theta energy: -48.245
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.485 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 238
Temperature: 1.200000
Total energy: -508.823857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.823857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.487925 (E_RNA)
where:
Base-Base interactions energy: -380.157
where: short stacking energy: -142.589
Base-Backbone interact. energy: -0.616
local terms energy: -128.715134
where:
bonds (distance) C4'-P energy: -23.569
bonds (distance) P-C4' energy: -21.107
flat angles C4'-P-C4' energy: -29.055
flat angles P-C4'-P energy: -16.587
tors. eta vs tors. theta energy: -38.399
Dist. restrs. and SS energy: 0.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 238
Temperature: 1.250000
Total energy: -533.904765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.904765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.469020 (E_RNA)
where:
Base-Base interactions energy: -397.119
where: short stacking energy: -158.468
Base-Backbone interact. energy: -0.632
local terms energy: -136.717847
where:
bonds (distance) C4'-P energy: -27.101
bonds (distance) P-C4' energy: -26.806
flat angles C4'-P-C4' energy: -25.747
flat angles P-C4'-P energy: -14.306
tors. eta vs tors. theta energy: -42.758
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: 9, replica: 6
=====================================
Write number: 238
Temperature: 1.300000
Total energy: -526.855031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.855031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.200595 (E_RNA)
where:
Base-Base interactions energy: -394.750
where: short stacking energy: -152.278
Base-Backbone interact. energy: -0.297
local terms energy: -132.153536
where:
bonds (distance) C4'-P energy: -22.071
bonds (distance) P-C4' energy: -26.620
flat angles C4'-P-C4' energy: -26.796
flat angles P-C4'-P energy: -14.412
tors. eta vs tors. theta energy: -42.255
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: 10, replica: 8
=====================================
Write number: 238
Temperature: 1.350000
Total energy: -494.029856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.029856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.108449 (E_RNA)
where:
Base-Base interactions energy: -358.904
where: short stacking energy: -142.386
Base-Backbone interact. energy: -0.400
local terms energy: -136.166560
where:
bonds (distance) C4'-P energy: -19.384
bonds (distance) P-C4' energy: -22.261
flat angles C4'-P-C4' energy: -28.981
flat angles P-C4'-P energy: -22.330
tors. eta vs tors. theta energy: -43.210
Dist. restrs. and SS energy: 1.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 239
Temperature: 0.900000
Total energy: -600.537247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.537247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.640754 (E_RNA)
where:
Base-Base interactions energy: -433.108
where: short stacking energy: -171.912
Base-Backbone interact. energy: -0.002
local terms energy: -167.530398
where:
bonds (distance) C4'-P energy: -26.230
bonds (distance) P-C4' energy: -30.913
flat angles C4'-P-C4' energy: -34.706
flat angles P-C4'-P energy: -24.630
tors. eta vs tors. theta energy: -51.052
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: 239
Temperature: 0.950000
Total energy: -590.393784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.393784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.629019 (E_RNA)
where:
Base-Base interactions energy: -423.584
where: short stacking energy: -163.643
Base-Backbone interact. energy: -0.002
local terms energy: -167.043424
where:
bonds (distance) C4'-P energy: -30.458
bonds (distance) P-C4' energy: -29.186
flat angles C4'-P-C4' energy: -35.757
flat angles P-C4'-P energy: -21.940
tors. eta vs tors. theta energy: -49.703
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 239
Temperature: 1.000000
Total energy: -585.901978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.901978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.186663 (E_RNA)
where:
Base-Base interactions energy: -423.607
where: short stacking energy: -175.766
Base-Backbone interact. energy: -0.122
local terms energy: -162.607260
where:
bonds (distance) C4'-P energy: -27.113
bonds (distance) P-C4' energy: -26.626
flat angles C4'-P-C4' energy: -33.719
flat angles P-C4'-P energy: -24.817
tors. eta vs tors. theta energy: -50.332
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 239
Temperature: 1.050000
Total energy: -567.614373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.614373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.728858 (E_RNA)
where:
Base-Base interactions energy: -415.380
where: short stacking energy: -159.219
Base-Backbone interact. energy: -0.003
local terms energy: -152.968126
where:
bonds (distance) C4'-P energy: -27.961
bonds (distance) P-C4' energy: -20.761
flat angles C4'-P-C4' energy: -33.751
flat angles P-C4'-P energy: -20.123
tors. eta vs tors. theta energy: -50.373
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.622 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 239
Temperature: 1.100000
Total energy: -555.634872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.634872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.057730 (E_RNA)
where:
Base-Base interactions energy: -407.192
where: short stacking energy: -162.341
Base-Backbone interact. energy: -0.181
local terms energy: -148.684440
where:
bonds (distance) C4'-P energy: -22.425
bonds (distance) P-C4' energy: -25.175
flat angles C4'-P-C4' energy: -30.859
flat angles P-C4'-P energy: -27.411
tors. eta vs tors. theta energy: -42.815
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: 6, replica: 7
=====================================
Write number: 239
Temperature: 1.150000
Total energy: -552.400046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.400046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.734533 (E_RNA)
where:
Base-Base interactions energy: -406.423
where: short stacking energy: -160.458
Base-Backbone interact. energy: -0.364
local terms energy: -145.947518
where:
bonds (distance) C4'-P energy: -26.399
bonds (distance) P-C4' energy: -28.298
flat angles C4'-P-C4' energy: -27.196
flat angles P-C4'-P energy: -18.411
tors. eta vs tors. theta energy: -45.644
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: 10
=====================================
Write number: 239
Temperature: 1.200000
Total energy: -512.073552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.073552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.463264 (E_RNA)
where:
Base-Base interactions energy: -383.310
where: short stacking energy: -145.324
Base-Backbone interact. energy: -0.087
local terms energy: -129.066280
where:
bonds (distance) C4'-P energy: -21.951
bonds (distance) P-C4' energy: -23.452
flat angles C4'-P-C4' energy: -27.246
flat angles P-C4'-P energy: -18.875
tors. eta vs tors. theta energy: -37.543
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: 4
=====================================
Write number: 239
Temperature: 1.250000
Total energy: -538.536759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.536759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.684853 (E_RNA)
where:
Base-Base interactions energy: -399.479
where: short stacking energy: -152.236
Base-Backbone interact. energy: -0.007
local terms energy: -139.690774
where:
bonds (distance) C4'-P energy: -31.469
bonds (distance) P-C4' energy: -27.980
flat angles C4'-P-C4' energy: -22.037
flat angles P-C4'-P energy: -15.671
tors. eta vs tors. theta energy: -42.533
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 239
Temperature: 1.300000
Total energy: -508.999314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.999314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.304266 (E_RNA)
where:
Base-Base interactions energy: -387.175
where: short stacking energy: -151.657
Base-Backbone interact. energy: 0.294
local terms energy: -122.423935
where:
bonds (distance) C4'-P energy: -16.212
bonds (distance) P-C4' energy: -21.320
flat angles C4'-P-C4' energy: -31.430
flat angles P-C4'-P energy: -12.926
tors. eta vs tors. theta energy: -40.535
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: 8
=====================================
Write number: 239
Temperature: 1.350000
Total energy: -521.518005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.518005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.693997 (E_RNA)
where:
Base-Base interactions energy: -394.675
where: short stacking energy: -154.136
Base-Backbone interact. energy: -0.004
local terms energy: -127.015604
where:
bonds (distance) C4'-P energy: -21.496
bonds (distance) P-C4' energy: -23.520
flat angles C4'-P-C4' energy: -22.193
flat angles P-C4'-P energy: -15.967
tors. eta vs tors. theta energy: -43.839
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: 1, replica: 3
=====================================
Write number: 240
Temperature: 0.900000
Total energy: -590.124968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.124968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.393000 (E_RNA)
where:
Base-Base interactions energy: -425.610
where: short stacking energy: -170.161
Base-Backbone interact. energy: -0.165
local terms energy: -164.617941
where:
bonds (distance) C4'-P energy: -27.677
bonds (distance) P-C4' energy: -30.590
flat angles C4'-P-C4' energy: -34.862
flat angles P-C4'-P energy: -22.859
tors. eta vs tors. theta energy: -48.629
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 240
Temperature: 0.950000
Total energy: -586.785948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.785948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.923085 (E_RNA)
where:
Base-Base interactions energy: -414.389
where: short stacking energy: -165.046
Base-Backbone interact. energy: -0.004
local terms energy: -172.530021
where:
bonds (distance) C4'-P energy: -27.650
bonds (distance) P-C4' energy: -31.031
flat angles C4'-P-C4' energy: -34.930
flat angles P-C4'-P energy: -28.001
tors. eta vs tors. theta energy: -50.918
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: 3, replica: 2
=====================================
Write number: 240
Temperature: 1.000000
Total energy: -577.608562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.608562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.952458 (E_RNA)
where:
Base-Base interactions energy: -427.510
where: short stacking energy: -169.701
Base-Backbone interact. energy: -0.005
local terms energy: -151.046320
where:
bonds (distance) C4'-P energy: -23.454
bonds (distance) P-C4' energy: -26.982
flat angles C4'-P-C4' energy: -32.265
flat angles P-C4'-P energy: -18.055
tors. eta vs tors. theta energy: -50.290
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.609 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 240
Temperature: 1.050000
Total energy: -577.451158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.451158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.614218 (E_RNA)
where:
Base-Base interactions energy: -411.673
where: short stacking energy: -169.539
Base-Backbone interact. energy: -0.760
local terms energy: -165.181072
where:
bonds (distance) C4'-P energy: -29.243
bonds (distance) P-C4' energy: -29.981
flat angles C4'-P-C4' energy: -34.247
flat angles P-C4'-P energy: -22.086
tors. eta vs tors. theta energy: -49.624
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: 5, replica: 7
=====================================
Write number: 240
Temperature: 1.100000
Total energy: -552.510255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.510255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.088566 (E_RNA)
where:
Base-Base interactions energy: -400.239
where: short stacking energy: -161.591
Base-Backbone interact. energy: -0.018
local terms energy: -152.852439
where:
bonds (distance) C4'-P energy: -22.617
bonds (distance) P-C4' energy: -28.502
flat angles C4'-P-C4' energy: -30.754
flat angles P-C4'-P energy: -23.757
tors. eta vs tors. theta energy: -47.222
Dist. restrs. and SS energy: 0.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 240
Temperature: 1.150000
Total energy: -553.277604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.277604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.386345 (E_RNA)
where:
Base-Base interactions energy: -409.888
where: short stacking energy: -164.510
Base-Backbone interact. energy: -0.043
local terms energy: -143.456202
where:
bonds (distance) C4'-P energy: -23.499
bonds (distance) P-C4' energy: -19.989
flat angles C4'-P-C4' energy: -29.609
flat angles P-C4'-P energy: -22.614
tors. eta vs tors. theta energy: -47.745
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: 7, replica: 4
=====================================
Write number: 240
Temperature: 1.200000
Total energy: -549.855628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.855628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.666875 (E_RNA)
where:
Base-Base interactions energy: -403.026
where: short stacking energy: -163.013
Base-Backbone interact. energy: -0.241
local terms energy: -147.399716
where:
bonds (distance) C4'-P energy: -22.707
bonds (distance) P-C4' energy: -28.831
flat angles C4'-P-C4' energy: -28.929
flat angles P-C4'-P energy: -18.143
tors. eta vs tors. theta energy: -48.789
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: 8, replica: 10
=====================================
Write number: 240
Temperature: 1.250000
Total energy: -504.041102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.041102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.813968 (E_RNA)
where:
Base-Base interactions energy: -371.001
where: short stacking energy: -143.402
Base-Backbone interact. energy: 0.054
local terms energy: -133.867011
where:
bonds (distance) C4'-P energy: -18.804
bonds (distance) P-C4' energy: -24.749
flat angles C4'-P-C4' energy: -27.707
flat angles P-C4'-P energy: -23.915
tors. eta vs tors. theta energy: -38.692
Dist. restrs. and SS energy: 0.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 240
Temperature: 1.300000
Total energy: -527.265514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.265514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.030768 (E_RNA)
where:
Base-Base interactions energy: -388.810
where: short stacking energy: -146.751
Base-Backbone interact. energy: -0.003
local terms energy: -139.217393
where:
bonds (distance) C4'-P energy: -16.733
bonds (distance) P-C4' energy: -26.329
flat angles C4'-P-C4' energy: -30.608
flat angles P-C4'-P energy: -23.430
tors. eta vs tors. theta energy: -42.118
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: 8
=====================================
Write number: 240
Temperature: 1.350000
Total energy: -514.464431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.464431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.986237 (E_RNA)
where:
Base-Base interactions energy: -373.688
where: short stacking energy: -146.654
Base-Backbone interact. energy: -0.145
local terms energy: -141.153904
where:
bonds (distance) C4'-P energy: -29.074
bonds (distance) P-C4' energy: -23.903
flat angles C4'-P-C4' energy: -23.647
flat angles P-C4'-P energy: -20.081
tors. eta vs tors. theta energy: -44.449
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: 1, replica: 3
=====================================
Write number: 241
Temperature: 0.900000
Total energy: -592.449279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.449279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.674362 (E_RNA)
where:
Base-Base interactions energy: -424.399
where: short stacking energy: -170.714
Base-Backbone interact. energy: -0.002
local terms energy: -168.273700
where:
bonds (distance) C4'-P energy: -27.385
bonds (distance) P-C4' energy: -28.511
flat angles C4'-P-C4' energy: -34.848
flat angles P-C4'-P energy: -28.317
tors. eta vs tors. theta energy: -49.213
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: 2
=====================================
Write number: 241
Temperature: 0.950000
Total energy: -582.286771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.286771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.758411 (E_RNA)
where:
Base-Base interactions energy: -420.185
where: short stacking energy: -172.285
Base-Backbone interact. energy: -0.158
local terms energy: -162.415089
where:
bonds (distance) C4'-P energy: -25.326
bonds (distance) P-C4' energy: -29.282
flat angles C4'-P-C4' energy: -34.545
flat angles P-C4'-P energy: -23.765
tors. eta vs tors. theta energy: -49.497
Dist. restrs. and SS energy: 0.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 241
Temperature: 1.000000
Total energy: -579.420377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.420377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.651390 (E_RNA)
where:
Base-Base interactions energy: -420.099
where: short stacking energy: -165.116
Base-Backbone interact. energy: -0.041
local terms energy: -159.511023
where:
bonds (distance) C4'-P energy: -28.127
bonds (distance) P-C4' energy: -27.141
flat angles C4'-P-C4' energy: -32.563
flat angles P-C4'-P energy: -22.993
tors. eta vs tors. theta energy: -48.687
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 241
Temperature: 1.050000
Total energy: -565.300134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.300134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.651769 (E_RNA)
where:
Base-Base interactions energy: -411.746
where: short stacking energy: -162.599
Base-Backbone interact. energy: -0.623
local terms energy: -153.282512
where:
bonds (distance) C4'-P energy: -26.016
bonds (distance) P-C4' energy: -26.499
flat angles C4'-P-C4' energy: -33.746
flat angles P-C4'-P energy: -20.526
tors. eta vs tors. theta energy: -46.496
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: 5, replica: 1
=====================================
Write number: 241
Temperature: 1.100000
Total energy: -569.389252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.389252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.494460 (E_RNA)
where:
Base-Base interactions energy: -409.664
where: short stacking energy: -165.116
Base-Backbone interact. energy: -0.001
local terms energy: -159.829624
where:
bonds (distance) C4'-P energy: -27.011
bonds (distance) P-C4' energy: -24.647
flat angles C4'-P-C4' energy: -33.276
flat angles P-C4'-P energy: -25.336
tors. eta vs tors. theta energy: -49.560
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 241
Temperature: 1.150000
Total energy: -547.022757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.022757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.423988 (E_RNA)
where:
Base-Base interactions energy: -409.198
where: short stacking energy: -164.573
Base-Backbone interact. energy: -0.005
local terms energy: -138.221446
where:
bonds (distance) C4'-P energy: -20.148
bonds (distance) P-C4' energy: -22.339
flat angles C4'-P-C4' energy: -27.455
flat angles P-C4'-P energy: -21.292
tors. eta vs tors. theta energy: -46.988
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: 7, replica: 4
=====================================
Write number: 241
Temperature: 1.200000
Total energy: -541.959315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.959315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.072333 (E_RNA)
where:
Base-Base interactions energy: -397.988
where: short stacking energy: -151.819
Base-Backbone interact. energy: -0.003
local terms energy: -144.081658
where:
bonds (distance) C4'-P energy: -24.850
bonds (distance) P-C4' energy: -28.484
flat angles C4'-P-C4' energy: -26.871
flat angles P-C4'-P energy: -17.963
tors. eta vs tors. theta energy: -45.914
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: 8, replica: 6
=====================================
Write number: 241
Temperature: 1.250000
Total energy: -516.716973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.716973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.084791 (E_RNA)
where:
Base-Base interactions energy: -378.123
where: short stacking energy: -140.296
Base-Backbone interact. energy: -0.003
local terms energy: -138.958596
where:
bonds (distance) C4'-P energy: -19.259
bonds (distance) P-C4' energy: -22.869
flat angles C4'-P-C4' energy: -32.589
flat angles P-C4'-P energy: -20.034
tors. eta vs tors. theta energy: -44.208
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 241
Temperature: 1.300000
Total energy: -468.869028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.869028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.592001 (E_RNA)
where:
Base-Base interactions energy: -358.786
where: short stacking energy: -138.565
Base-Backbone interact. energy: 0.094
local terms energy: -110.900654
where:
bonds (distance) C4'-P energy: -7.799
bonds (distance) P-C4' energy: -25.415
flat angles C4'-P-C4' energy: -26.278
flat angles P-C4'-P energy: -16.672
tors. eta vs tors. theta energy: -34.736
Dist. restrs. and SS energy: 0.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 241
Temperature: 1.350000
Total energy: -513.762918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.762918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.819729 (E_RNA)
where:
Base-Base interactions energy: -382.855
where: short stacking energy: -148.733
Base-Backbone interact. energy: -0.010
local terms energy: -131.892444
where:
bonds (distance) C4'-P energy: -19.786
bonds (distance) P-C4' energy: -24.320
flat angles C4'-P-C4' energy: -31.393
flat angles P-C4'-P energy: -12.410
tors. eta vs tors. theta energy: -43.984
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.938 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 242
Temperature: 0.900000
Total energy: -597.378093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.378093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.475936 (E_RNA)
where:
Base-Base interactions energy: -430.985
where: short stacking energy: -169.705
Base-Backbone interact. energy: -0.216
local terms energy: -166.274686
where:
bonds (distance) C4'-P energy: -26.647
bonds (distance) P-C4' energy: -32.906
flat angles C4'-P-C4' energy: -35.460
flat angles P-C4'-P energy: -23.318
tors. eta vs tors. theta energy: -47.943
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 242
Temperature: 0.950000
Total energy: -584.788449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.788449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.948081 (E_RNA)
where:
Base-Base interactions energy: -419.753
where: short stacking energy: -165.947
Base-Backbone interact. energy: -0.008
local terms energy: -165.404678
where:
bonds (distance) C4'-P energy: -27.822
bonds (distance) P-C4' energy: -30.345
flat angles C4'-P-C4' energy: -31.599
flat angles P-C4'-P energy: -25.276
tors. eta vs tors. theta energy: -50.362
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 242
Temperature: 1.000000
Total energy: -571.656797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.656797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.813484 (E_RNA)
where:
Base-Base interactions energy: -414.126
where: short stacking energy: -159.553
Base-Backbone interact. energy: -0.278
local terms energy: -157.408604
where:
bonds (distance) C4'-P energy: -26.214
bonds (distance) P-C4' energy: -31.058
flat angles C4'-P-C4' energy: -33.885
flat angles P-C4'-P energy: -19.298
tors. eta vs tors. theta energy: -46.954
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: 4, replica: 9
=====================================
Write number: 242
Temperature: 1.050000
Total energy: -574.206697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.206697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.488911 (E_RNA)
where:
Base-Base interactions energy: -413.432
where: short stacking energy: -168.502
Base-Backbone interact. energy: -0.042
local terms energy: -162.965826
where:
bonds (distance) C4'-P energy: -29.265
bonds (distance) P-C4' energy: -31.491
flat angles C4'-P-C4' energy: -29.773
flat angles P-C4'-P energy: -23.283
tors. eta vs tors. theta energy: -49.153
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.952 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 242
Temperature: 1.100000
Total energy: -567.905419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.905419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.181562 (E_RNA)
where:
Base-Base interactions energy: -421.373
where: short stacking energy: -173.543
Base-Backbone interact. energy: -0.006
local terms energy: -146.801988
where:
bonds (distance) C4'-P energy: -28.388
bonds (distance) P-C4' energy: -24.438
flat angles C4'-P-C4' energy: -25.755
flat angles P-C4'-P energy: -20.212
tors. eta vs tors. theta energy: -48.009
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 242
Temperature: 1.150000
Total energy: -557.236833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.236833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.818205 (E_RNA)
where:
Base-Base interactions energy: -404.553
where: short stacking energy: -166.378
Base-Backbone interact. energy: -0.226
local terms energy: -153.039340
where:
bonds (distance) C4'-P energy: -26.947
bonds (distance) P-C4' energy: -23.410
flat angles C4'-P-C4' energy: -33.082
flat angles P-C4'-P energy: -21.528
tors. eta vs tors. theta energy: -48.072
Dist. restrs. and SS energy: 0.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 242
Temperature: 1.200000
Total energy: -543.155668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.155668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.261032 (E_RNA)
where:
Base-Base interactions energy: -404.222
where: short stacking energy: -157.309
Base-Backbone interact. energy: -0.238
local terms energy: -140.511575
where:
bonds (distance) C4'-P energy: -16.821
bonds (distance) P-C4' energy: -22.353
flat angles C4'-P-C4' energy: -32.987
flat angles P-C4'-P energy: -21.739
tors. eta vs tors. theta energy: -46.611
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.711 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 242
Temperature: 1.250000
Total energy: -520.758005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.758005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.814362 (E_RNA)
where:
Base-Base interactions energy: -385.875
where: short stacking energy: -149.247
Base-Backbone interact. energy: -0.019
local terms energy: -134.920785
where:
bonds (distance) C4'-P energy: -25.184
bonds (distance) P-C4' energy: -24.047
flat angles C4'-P-C4' energy: -29.977
flat angles P-C4'-P energy: -18.004
tors. eta vs tors. theta energy: -37.708
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: 9, replica: 8
=====================================
Write number: 242
Temperature: 1.300000
Total energy: -518.632727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.632727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.779857 (E_RNA)
where:
Base-Base interactions energy: -390.478
where: short stacking energy: -147.998
Base-Backbone interact. energy: -0.167
local terms energy: -128.134956
where:
bonds (distance) C4'-P energy: -20.788
bonds (distance) P-C4' energy: -25.687
flat angles C4'-P-C4' energy: -27.794
flat angles P-C4'-P energy: -13.385
tors. eta vs tors. theta energy: -40.481
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 242
Temperature: 1.350000
Total energy: -477.108171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.108171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.837169 (E_RNA)
where:
Base-Base interactions energy: -367.644
where: short stacking energy: -139.403
Base-Backbone interact. energy: 1.661
local terms energy: -111.854165
where:
bonds (distance) C4'-P energy: -19.640
bonds (distance) P-C4' energy: -13.484
flat angles C4'-P-C4' energy: -25.356
flat angles P-C4'-P energy: -18.963
tors. eta vs tors. theta energy: -34.411
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: 1, replica: 3
=====================================
Write number: 243
Temperature: 0.900000
Total energy: -594.997638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.997638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.158679 (E_RNA)
where:
Base-Base interactions energy: -424.245
where: short stacking energy: -173.809
Base-Backbone interact. energy: -0.004
local terms energy: -170.910104
where:
bonds (distance) C4'-P energy: -26.566
bonds (distance) P-C4' energy: -32.944
flat angles C4'-P-C4' energy: -33.847
flat angles P-C4'-P energy: -26.797
tors. eta vs tors. theta energy: -50.756
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 243
Temperature: 0.950000
Total energy: -581.236254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.236254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.327579 (E_RNA)
where:
Base-Base interactions energy: -421.036
where: short stacking energy: -163.802
Base-Backbone interact. energy: -0.016
local terms energy: -160.276210
where:
bonds (distance) C4'-P energy: -26.752
bonds (distance) P-C4' energy: -31.743
flat angles C4'-P-C4' energy: -32.636
flat angles P-C4'-P energy: -19.883
tors. eta vs tors. theta energy: -49.263
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 243
Temperature: 1.000000
Total energy: -570.501192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.501192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.662698 (E_RNA)
where:
Base-Base interactions energy: -406.915
where: short stacking energy: -163.720
Base-Backbone interact. energy: -0.008
local terms energy: -163.739266
where:
bonds (distance) C4'-P energy: -26.500
bonds (distance) P-C4' energy: -32.551
flat angles C4'-P-C4' energy: -30.999
flat angles P-C4'-P energy: -26.258
tors. eta vs tors. theta energy: -47.431
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: 243
Temperature: 1.050000
Total energy: -576.868959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.868959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.962358 (E_RNA)
where:
Base-Base interactions energy: -418.730
where: short stacking energy: -170.217
Base-Backbone interact. energy: -0.001
local terms energy: -158.231363
where:
bonds (distance) C4'-P energy: -29.187
bonds (distance) P-C4' energy: -28.735
flat angles C4'-P-C4' energy: -34.398
flat angles P-C4'-P energy: -17.864
tors. eta vs tors. theta energy: -48.048
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 243
Temperature: 1.100000
Total energy: -560.878106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.878106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.066155 (E_RNA)
where:
Base-Base interactions energy: -409.211
where: short stacking energy: -158.191
Base-Backbone interact. energy: -0.009
local terms energy: -154.685261
where:
bonds (distance) C4'-P energy: -25.648
bonds (distance) P-C4' energy: -34.054
flat angles C4'-P-C4' energy: -27.936
flat angles P-C4'-P energy: -22.925
tors. eta vs tors. theta energy: -44.122
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.839 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 243
Temperature: 1.150000
Total energy: -555.189635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.189635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.442460 (E_RNA)
where:
Base-Base interactions energy: -410.333
where: short stacking energy: -164.410
Base-Backbone interact. energy: -0.001
local terms energy: -145.965953
where:
bonds (distance) C4'-P energy: -24.575
bonds (distance) P-C4' energy: -19.352
flat angles C4'-P-C4' energy: -31.869
flat angles P-C4'-P energy: -23.157
tors. eta vs tors. theta energy: -47.012
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.857 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 243
Temperature: 1.200000
Total energy: -551.383051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.383051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.842083 (E_RNA)
where:
Base-Base interactions energy: -401.517
where: short stacking energy: -157.426
Base-Backbone interact. energy: -0.736
local terms energy: -149.589084
where:
bonds (distance) C4'-P energy: -25.252
bonds (distance) P-C4' energy: -18.649
flat angles C4'-P-C4' energy: -32.017
flat angles P-C4'-P energy: -26.312
tors. eta vs tors. theta energy: -47.359
Dist. restrs. and SS energy: 0.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 243
Temperature: 1.250000
Total energy: -521.569390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.569390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.887774 (E_RNA)
where:
Base-Base interactions energy: -390.695
where: short stacking energy: -151.403
Base-Backbone interact. energy: -0.254
local terms energy: -130.939448
where:
bonds (distance) C4'-P energy: -20.510
bonds (distance) P-C4' energy: -17.329
flat angles C4'-P-C4' energy: -27.659
flat angles P-C4'-P energy: -18.030
tors. eta vs tors. theta energy: -47.411
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: 9, replica: 6
=====================================
Write number: 243
Temperature: 1.300000
Total energy: -514.084309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.084309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.374098 (E_RNA)
where:
Base-Base interactions energy: -388.372
where: short stacking energy: -150.861
Base-Backbone interact. energy: -0.590
local terms energy: -125.412743
where:
bonds (distance) C4'-P energy: -18.729
bonds (distance) P-C4' energy: -20.098
flat angles C4'-P-C4' energy: -25.292
flat angles P-C4'-P energy: -20.402
tors. eta vs tors. theta energy: -40.892
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 243
Temperature: 1.350000
Total energy: -474.661116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.661116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.902954 (E_RNA)
where:
Base-Base interactions energy: -347.920
where: short stacking energy: -136.387
Base-Backbone interact. energy: -0.007
local terms energy: -129.976695
where:
bonds (distance) C4'-P energy: -26.960
bonds (distance) P-C4' energy: -22.201
flat angles C4'-P-C4' energy: -26.451
flat angles P-C4'-P energy: -18.379
tors. eta vs tors. theta energy: -35.986
Dist. restrs. and SS energy: 3.242 (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: 3
=====================================
Write number: 244
Temperature: 0.900000
Total energy: -595.275761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.275761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.769721 (E_RNA)
where:
Base-Base interactions energy: -426.501
where: short stacking energy: -171.556
Base-Backbone interact. energy: -0.239
local terms energy: -169.190362
where:
bonds (distance) C4'-P energy: -27.051
bonds (distance) P-C4' energy: -32.236
flat angles C4'-P-C4' energy: -34.446
flat angles P-C4'-P energy: -26.595
tors. eta vs tors. theta energy: -48.862
Dist. restrs. and SS energy: 0.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 244
Temperature: 0.950000
Total energy: -588.068653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.068653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.328018 (E_RNA)
where:
Base-Base interactions energy: -426.736
where: short stacking energy: -172.569
Base-Backbone interact. energy: -0.124
local terms energy: -162.716769
where:
bonds (distance) C4'-P energy: -22.189
bonds (distance) P-C4' energy: -30.257
flat angles C4'-P-C4' energy: -34.128
flat angles P-C4'-P energy: -26.527
tors. eta vs tors. theta energy: -49.617
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.249 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 244
Temperature: 1.000000
Total energy: -575.722552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.722552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.032366 (E_RNA)
where:
Base-Base interactions energy: -411.100
where: short stacking energy: -164.923
Base-Backbone interact. energy: -0.001
local terms energy: -164.931870
where:
bonds (distance) C4'-P energy: -30.375
bonds (distance) P-C4' energy: -29.307
flat angles C4'-P-C4' energy: -34.227
flat angles P-C4'-P energy: -20.464
tors. eta vs tors. theta energy: -50.559
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: 7
=====================================
Write number: 244
Temperature: 1.050000
Total energy: -564.746092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.746092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.948305 (E_RNA)
where:
Base-Base interactions energy: -416.634
where: short stacking energy: -166.981
Base-Backbone interact. energy: -0.027
local terms energy: -148.286954
where:
bonds (distance) C4'-P energy: -24.389
bonds (distance) P-C4' energy: -20.289
flat angles C4'-P-C4' energy: -32.024
flat angles P-C4'-P energy: -24.101
tors. eta vs tors. theta energy: -47.484
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 244
Temperature: 1.100000
Total energy: -560.666590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.666590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.818339 (E_RNA)
where:
Base-Base interactions energy: -405.408
where: short stacking energy: -156.044
Base-Backbone interact. energy: -1.305
local terms energy: -154.105161
where:
bonds (distance) C4'-P energy: -23.987
bonds (distance) P-C4' energy: -29.950
flat angles C4'-P-C4' energy: -29.763
flat angles P-C4'-P energy: -23.075
tors. eta vs tors. theta energy: -47.329
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: 6, replica: 4
=====================================
Write number: 244
Temperature: 1.150000
Total energy: -553.838935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.838935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.473816 (E_RNA)
where:
Base-Base interactions energy: -404.525
where: short stacking energy: -166.594
Base-Backbone interact. energy: -0.150
local terms energy: -149.799205
where:
bonds (distance) C4'-P energy: -25.620
bonds (distance) P-C4' energy: -20.298
flat angles C4'-P-C4' energy: -29.365
flat angles P-C4'-P energy: -24.500
tors. eta vs tors. theta energy: -50.016
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: 7, replica: 8
=====================================
Write number: 244
Temperature: 1.200000
Total energy: -527.550410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.550410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.851648 (E_RNA)
where:
Base-Base interactions energy: -396.333
where: short stacking energy: -156.808
Base-Backbone interact. energy: -0.050
local terms energy: -131.468561
where:
bonds (distance) C4'-P energy: -24.153
bonds (distance) P-C4' energy: -19.418
flat angles C4'-P-C4' energy: -30.695
flat angles P-C4'-P energy: -13.236
tors. eta vs tors. theta energy: -43.967
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: 1
=====================================
Write number: 244
Temperature: 1.250000
Total energy: -540.042155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.042155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.942851 (E_RNA)
where:
Base-Base interactions energy: -401.296
where: short stacking energy: -153.237
Base-Backbone interact. energy: -0.095
local terms energy: -139.552214
where:
bonds (distance) C4'-P energy: -17.452
bonds (distance) P-C4' energy: -23.165
flat angles C4'-P-C4' energy: -32.698
flat angles P-C4'-P energy: -17.743
tors. eta vs tors. theta energy: -48.495
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: 9, replica: 6
=====================================
Write number: 244
Temperature: 1.300000
Total energy: -512.841513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.841513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.960986 (E_RNA)
where:
Base-Base interactions energy: -376.378
where: short stacking energy: -144.943
Base-Backbone interact. energy: -0.034
local terms energy: -136.548043
where:
bonds (distance) C4'-P energy: -20.463
bonds (distance) P-C4' energy: -21.589
flat angles C4'-P-C4' energy: -31.232
flat angles P-C4'-P energy: -19.877
tors. eta vs tors. theta energy: -43.387
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: 10, replica: 10
=====================================
Write number: 244
Temperature: 1.350000
Total energy: -467.620755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.620755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.141129 (E_RNA)
where:
Base-Base interactions energy: -356.108
where: short stacking energy: -139.859
Base-Backbone interact. energy: -0.120
local terms energy: -111.912813
where:
bonds (distance) C4'-P energy: -22.781
bonds (distance) P-C4' energy: -23.611
flat angles C4'-P-C4' energy: -23.115
flat angles P-C4'-P energy: -8.486
tors. eta vs tors. theta energy: -33.920
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: 1, replica: 3
=====================================
Write number: 245
Temperature: 0.900000
Total energy: -590.036074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.036074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.334826 (E_RNA)
where:
Base-Base interactions energy: -423.994
where: short stacking energy: -168.193
Base-Backbone interact. energy: -0.001
local terms energy: -166.456144
where:
bonds (distance) C4'-P energy: -31.489
bonds (distance) P-C4' energy: -28.273
flat angles C4'-P-C4' energy: -30.953
flat angles P-C4'-P energy: -26.804
tors. eta vs tors. theta energy: -48.938
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 245
Temperature: 0.950000
Total energy: -579.142880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.142880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.364828 (E_RNA)
where:
Base-Base interactions energy: -422.224
where: short stacking energy: -165.417
Base-Backbone interact. energy: -0.041
local terms energy: -157.618932
where:
bonds (distance) C4'-P energy: -21.714
bonds (distance) P-C4' energy: -31.833
flat angles C4'-P-C4' energy: -31.374
flat angles P-C4'-P energy: -23.554
tors. eta vs tors. theta energy: -49.144
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 245
Temperature: 1.000000
Total energy: -574.726597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.726597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.810756 (E_RNA)
where:
Base-Base interactions energy: -421.678
where: short stacking energy: -165.765
Base-Backbone interact. energy: -0.001
local terms energy: -153.131538
where:
bonds (distance) C4'-P energy: -21.951
bonds (distance) P-C4' energy: -29.318
flat angles C4'-P-C4' energy: -31.896
flat angles P-C4'-P energy: -24.945
tors. eta vs tors. theta energy: -45.022
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: 9
=====================================
Write number: 245
Temperature: 1.050000
Total energy: -572.409611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.409611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.563844 (E_RNA)
where:
Base-Base interactions energy: -415.407
where: short stacking energy: -166.825
Base-Backbone interact. energy: -0.041
local terms energy: -159.632924
where:
bonds (distance) C4'-P energy: -29.556
bonds (distance) P-C4' energy: -24.754
flat angles C4'-P-C4' energy: -32.620
flat angles P-C4'-P energy: -23.845
tors. eta vs tors. theta energy: -48.859
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.517 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 245
Temperature: 1.100000
Total energy: -560.909971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.909971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.315580 (E_RNA)
where:
Base-Base interactions energy: -413.947
where: short stacking energy: -167.319
Base-Backbone interact. energy: -0.190
local terms energy: -147.178646
where:
bonds (distance) C4'-P energy: -21.611
bonds (distance) P-C4' energy: -26.593
flat angles C4'-P-C4' energy: -31.607
flat angles P-C4'-P energy: -17.772
tors. eta vs tors. theta energy: -49.596
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: 8
=====================================
Write number: 245
Temperature: 1.150000
Total energy: -537.222635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.222635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.571964 (E_RNA)
where:
Base-Base interactions energy: -397.207
where: short stacking energy: -156.632
Base-Backbone interact. energy: -0.009
local terms energy: -140.355764
where:
bonds (distance) C4'-P energy: -20.901
bonds (distance) P-C4' energy: -29.543
flat angles C4'-P-C4' energy: -28.187
flat angles P-C4'-P energy: -19.509
tors. eta vs tors. theta energy: -42.216
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 245
Temperature: 1.200000
Total energy: -539.504601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.504601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.623941 (E_RNA)
where:
Base-Base interactions energy: -406.146
where: short stacking energy: -161.249
Base-Backbone interact. energy: -0.157
local terms energy: -133.321086
where:
bonds (distance) C4'-P energy: -17.674
bonds (distance) P-C4' energy: -19.206
flat angles C4'-P-C4' energy: -31.565
flat angles P-C4'-P energy: -17.532
tors. eta vs tors. theta energy: -47.343
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 245
Temperature: 1.250000
Total energy: -534.333718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.333718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.137264 (E_RNA)
where:
Base-Base interactions energy: -386.722
where: short stacking energy: -155.907
Base-Backbone interact. energy: -0.001
local terms energy: -148.414454
where:
bonds (distance) C4'-P energy: -27.966
bonds (distance) P-C4' energy: -21.605
flat angles C4'-P-C4' energy: -28.877
flat angles P-C4'-P energy: -22.632
tors. eta vs tors. theta energy: -47.335
Dist. restrs. and SS energy: 0.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 245
Temperature: 1.300000
Total energy: -506.365786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.365786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.635773 (E_RNA)
where:
Base-Base interactions energy: -378.583
where: short stacking energy: -146.687
Base-Backbone interact. energy: -0.341
local terms energy: -127.712479
where:
bonds (distance) C4'-P energy: -17.814
bonds (distance) P-C4' energy: -22.755
flat angles C4'-P-C4' energy: -25.499
flat angles P-C4'-P energy: -19.046
tors. eta vs tors. theta energy: -42.599
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: 10, replica: 10
=====================================
Write number: 245
Temperature: 1.350000
Total energy: -460.911549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.911549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.277449 (E_RNA)
where:
Base-Base interactions energy: -349.404
where: short stacking energy: -131.760
Base-Backbone interact. energy: 0.754
local terms energy: -113.627532
where:
bonds (distance) C4'-P energy: -22.115
bonds (distance) P-C4' energy: -19.997
flat angles C4'-P-C4' energy: -21.575
flat angles P-C4'-P energy: -13.475
tors. eta vs tors. theta energy: -36.466
Dist. restrs. and SS energy: 1.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 246
Temperature: 0.900000
Total energy: -590.988701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.988701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.082696 (E_RNA)
where:
Base-Base interactions energy: -433.693
where: short stacking energy: -174.114
Base-Backbone interact. energy: -0.002
local terms energy: -157.387315
where:
bonds (distance) C4'-P energy: -25.925
bonds (distance) P-C4' energy: -25.943
flat angles C4'-P-C4' energy: -30.986
flat angles P-C4'-P energy: -23.476
tors. eta vs tors. theta energy: -51.057
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: 3
=====================================
Write number: 246
Temperature: 0.950000
Total energy: -582.984350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.984350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.311887 (E_RNA)
where:
Base-Base interactions energy: -425.869
where: short stacking energy: -172.055
Base-Backbone interact. energy: -0.042
local terms energy: -158.563512
where:
bonds (distance) C4'-P energy: -22.247
bonds (distance) P-C4' energy: -27.574
flat angles C4'-P-C4' energy: -32.511
flat angles P-C4'-P energy: -24.573
tors. eta vs tors. theta energy: -51.659
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.163 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 246
Temperature: 1.000000
Total energy: -575.577454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.577454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.231798 (E_RNA)
where:
Base-Base interactions energy: -415.445
where: short stacking energy: -166.586
Base-Backbone interact. energy: -0.001
local terms energy: -161.404292
where:
bonds (distance) C4'-P energy: -29.835
bonds (distance) P-C4' energy: -27.458
flat angles C4'-P-C4' energy: -31.571
flat angles P-C4'-P energy: -23.086
tors. eta vs tors. theta energy: -49.455
Dist. restrs. and SS energy: 0.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 246
Temperature: 1.050000
Total energy: -557.611846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.611846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.924315 (E_RNA)
where:
Base-Base interactions energy: -407.032
where: short stacking energy: -162.559
Base-Backbone interact. energy: -0.010
local terms energy: -150.882102
where:
bonds (distance) C4'-P energy: -26.384
bonds (distance) P-C4' energy: -28.909
flat angles C4'-P-C4' energy: -27.780
flat angles P-C4'-P energy: -21.435
tors. eta vs tors. theta energy: -46.374
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 246
Temperature: 1.100000
Total energy: -557.309115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.309115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.464767 (E_RNA)
where:
Base-Base interactions energy: -406.830
where: short stacking energy: -163.781
Base-Backbone interact. energy: -0.212
local terms energy: -150.422597
where:
bonds (distance) C4'-P energy: -24.649
bonds (distance) P-C4' energy: -25.074
flat angles C4'-P-C4' energy: -32.720
flat angles P-C4'-P energy: -22.087
tors. eta vs tors. theta energy: -45.893
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: 6, replica: 8
=====================================
Write number: 246
Temperature: 1.150000
Total energy: -553.093947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.093947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.439763 (E_RNA)
where:
Base-Base interactions energy: -402.043
where: short stacking energy: -157.989
Base-Backbone interact. energy: 2.493
local terms energy: -154.050952
where:
bonds (distance) C4'-P energy: -25.456
bonds (distance) P-C4' energy: -32.354
flat angles C4'-P-C4' energy: -29.421
flat angles P-C4'-P energy: -19.578
tors. eta vs tors. theta energy: -47.241
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 246
Temperature: 1.200000
Total energy: -544.246497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.246497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.758071 (E_RNA)
where:
Base-Base interactions energy: -396.728
where: short stacking energy: -157.600
Base-Backbone interact. energy: -0.001
local terms energy: -148.029542
where:
bonds (distance) C4'-P energy: -15.777
bonds (distance) P-C4' energy: -26.521
flat angles C4'-P-C4' energy: -33.986
flat angles P-C4'-P energy: -24.732
tors. eta vs tors. theta energy: -47.014
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: 4
=====================================
Write number: 246
Temperature: 1.250000
Total energy: -533.947197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.947197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.224967 (E_RNA)
where:
Base-Base interactions energy: -397.907
where: short stacking energy: -156.989
Base-Backbone interact. energy: -0.472
local terms energy: -135.846470
where:
bonds (distance) C4'-P energy: -25.685
bonds (distance) P-C4' energy: -22.674
flat angles C4'-P-C4' energy: -25.453
flat angles P-C4'-P energy: -19.088
tors. eta vs tors. theta energy: -42.947
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: 9, replica: 6
=====================================
Write number: 246
Temperature: 1.300000
Total energy: -522.752883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.752883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.095290 (E_RNA)
where:
Base-Base interactions energy: -391.720
where: short stacking energy: -154.104
Base-Backbone interact. energy: -0.132
local terms energy: -131.243753
where:
bonds (distance) C4'-P energy: -23.049
bonds (distance) P-C4' energy: -19.692
flat angles C4'-P-C4' energy: -27.087
flat angles P-C4'-P energy: -20.730
tors. eta vs tors. theta energy: -40.685
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: 10, replica: 10
=====================================
Write number: 246
Temperature: 1.350000
Total energy: -478.773676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.773676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.011639 (E_RNA)
where:
Base-Base interactions energy: -360.655
where: short stacking energy: -129.252
Base-Backbone interact. energy: -0.012
local terms energy: -118.344998
where:
bonds (distance) C4'-P energy: -8.365
bonds (distance) P-C4' energy: -20.809
flat angles C4'-P-C4' energy: -29.639
flat angles P-C4'-P energy: -22.149
tors. eta vs tors. theta energy: -37.382
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: 1, replica: 2
=====================================
Write number: 247
Temperature: 0.900000
Total energy: -595.369451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.369451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.697241 (E_RNA)
where:
Base-Base interactions energy: -418.310
where: short stacking energy: -167.487
Base-Backbone interact. energy: -0.189
local terms energy: -177.499919
where:
bonds (distance) C4'-P energy: -32.781
bonds (distance) P-C4' energy: -33.093
flat angles C4'-P-C4' energy: -34.260
flat angles P-C4'-P energy: -26.269
tors. eta vs tors. theta energy: -51.097
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 247
Temperature: 0.950000
Total energy: -588.175518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.175518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.474906 (E_RNA)
where:
Base-Base interactions energy: -419.332
where: short stacking energy: -170.016
Base-Backbone interact. energy: -0.394
local terms energy: -169.825958
where:
bonds (distance) C4'-P energy: -29.045
bonds (distance) P-C4' energy: -31.238
flat angles C4'-P-C4' energy: -32.573
flat angles P-C4'-P energy: -28.189
tors. eta vs tors. theta energy: -48.781
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.077 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 247
Temperature: 1.000000
Total energy: -582.086950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.086950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.151584 (E_RNA)
where:
Base-Base interactions energy: -426.445
where: short stacking energy: -169.155
Base-Backbone interact. energy: -0.002
local terms energy: -155.869758
where:
bonds (distance) C4'-P energy: -29.067
bonds (distance) P-C4' energy: -20.976
flat angles C4'-P-C4' energy: -32.736
flat angles P-C4'-P energy: -26.561
tors. eta vs tors. theta energy: -46.529
Dist. restrs. and SS energy: 0.065 (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: 5
=====================================
Write number: 247
Temperature: 1.050000
Total energy: -568.047739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.047739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.310079 (E_RNA)
where:
Base-Base interactions energy: -415.422
where: short stacking energy: -164.637
Base-Backbone interact. energy: -0.003
local terms energy: -152.884904
where:
bonds (distance) C4'-P energy: -27.063
bonds (distance) P-C4' energy: -26.442
flat angles C4'-P-C4' energy: -28.270
flat angles P-C4'-P energy: -23.566
tors. eta vs tors. theta energy: -47.545
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: 5, replica: 7
=====================================
Write number: 247
Temperature: 1.100000
Total energy: -550.420511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.420511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.598829 (E_RNA)
where:
Base-Base interactions energy: -400.154
where: short stacking energy: -158.803
Base-Backbone interact. energy: -0.202
local terms energy: -150.242981
where:
bonds (distance) C4'-P energy: -19.884
bonds (distance) P-C4' energy: -26.775
flat angles C4'-P-C4' energy: -31.743
flat angles P-C4'-P energy: -23.869
tors. eta vs tors. theta energy: -47.972
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 247
Temperature: 1.150000
Total energy: -540.758192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.758192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.043345 (E_RNA)
where:
Base-Base interactions energy: -407.510
where: short stacking energy: -158.192
Base-Backbone interact. energy: -0.402
local terms energy: -135.247900
where:
bonds (distance) C4'-P energy: -23.131
bonds (distance) P-C4' energy: -23.026
flat angles C4'-P-C4' energy: -28.489
flat angles P-C4'-P energy: -18.009
tors. eta vs tors. theta energy: -42.594
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.116 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 247
Temperature: 1.200000
Total energy: -551.334016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.334016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.613683 (E_RNA)
where:
Base-Base interactions energy: -397.015
where: short stacking energy: -152.930
Base-Backbone interact. energy: -0.000
local terms energy: -154.598400
where:
bonds (distance) C4'-P energy: -19.176
bonds (distance) P-C4' energy: -31.177
flat angles C4'-P-C4' energy: -33.548
flat angles P-C4'-P energy: -23.598
tors. eta vs tors. theta energy: -47.098
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: 6
=====================================
Write number: 247
Temperature: 1.250000
Total energy: -526.129395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.129395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.429572 (E_RNA)
where:
Base-Base interactions energy: -400.233
where: short stacking energy: -154.913
Base-Backbone interact. energy: -0.019
local terms energy: -126.176751
where:
bonds (distance) C4'-P energy: -20.952
bonds (distance) P-C4' energy: -18.659
flat angles C4'-P-C4' energy: -26.028
flat angles P-C4'-P energy: -18.181
tors. eta vs tors. theta energy: -42.357
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: 4
=====================================
Write number: 247
Temperature: 1.300000
Total energy: -540.950815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.950815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.074450 (E_RNA)
where:
Base-Base interactions energy: -385.660
where: short stacking energy: -141.837
Base-Backbone interact. energy: -0.624
local terms energy: -154.790621
where:
bonds (distance) C4'-P energy: -29.127
bonds (distance) P-C4' energy: -31.935
flat angles C4'-P-C4' energy: -24.570
flat angles P-C4'-P energy: -21.392
tors. eta vs tors. theta energy: -47.767
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: 10, replica: 10
=====================================
Write number: 247
Temperature: 1.350000
Total energy: -472.386688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.386688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.237254 (E_RNA)
where:
Base-Base interactions energy: -344.872
where: short stacking energy: -135.965
Base-Backbone interact. energy: -0.556
local terms energy: -131.809189
where:
bonds (distance) C4'-P energy: -22.090
bonds (distance) P-C4' energy: -18.631
flat angles C4'-P-C4' energy: -28.635
flat angles P-C4'-P energy: -20.320
tors. eta vs tors. theta energy: -42.133
Dist. restrs. and SS energy: 4.851 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 248
Temperature: 0.900000
Total energy: -597.504853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.504853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.529638 (E_RNA)
where:
Base-Base interactions energy: -434.434
where: short stacking energy: -172.432
Base-Backbone interact. energy: -0.001
local terms energy: -164.068718
where:
bonds (distance) C4'-P energy: -30.703
bonds (distance) P-C4' energy: -26.661
flat angles C4'-P-C4' energy: -34.283
flat angles P-C4'-P energy: -21.817
tors. eta vs tors. theta energy: -50.605
Dist. restrs. and SS energy: 0.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.974 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 248
Temperature: 0.950000
Total energy: -587.650905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.650905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.696587 (E_RNA)
where:
Base-Base interactions energy: -422.207
where: short stacking energy: -168.420
Base-Backbone interact. energy: -0.008
local terms energy: -167.987043
where:
bonds (distance) C4'-P energy: -29.859
bonds (distance) P-C4' energy: -30.295
flat angles C4'-P-C4' energy: -33.627
flat angles P-C4'-P energy: -22.155
tors. eta vs tors. theta energy: -52.051
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.506 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 248
Temperature: 1.000000
Total energy: -585.266697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.266697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.332264 (E_RNA)
where:
Base-Base interactions energy: -419.455
where: short stacking energy: -165.336
Base-Backbone interact. energy: -0.000
local terms energy: -165.876721
where:
bonds (distance) C4'-P energy: -29.705
bonds (distance) P-C4' energy: -29.946
flat angles C4'-P-C4' energy: -31.231
flat angles P-C4'-P energy: -26.693
tors. eta vs tors. theta energy: -48.302
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: 4, replica: 3
=====================================
Write number: 248
Temperature: 1.050000
Total energy: -571.961142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.961142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.246183 (E_RNA)
where:
Base-Base interactions energy: -420.431
where: short stacking energy: -169.374
Base-Backbone interact. energy: -0.005
local terms energy: -151.810239
where:
bonds (distance) C4'-P energy: -27.396
bonds (distance) P-C4' energy: -27.749
flat angles C4'-P-C4' energy: -29.531
flat angles P-C4'-P energy: -19.616
tors. eta vs tors. theta energy: -47.517
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: 8
=====================================
Write number: 248
Temperature: 1.100000
Total energy: -554.911419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.911419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.127110 (E_RNA)
where:
Base-Base interactions energy: -407.823
where: short stacking energy: -162.474
Base-Backbone interact. energy: -0.089
local terms energy: -148.569771
where:
bonds (distance) C4'-P energy: -21.784
bonds (distance) P-C4' energy: -26.828
flat angles C4'-P-C4' energy: -34.062
flat angles P-C4'-P energy: -20.316
tors. eta vs tors. theta energy: -45.580
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.355 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 248
Temperature: 1.150000
Total energy: -556.806799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.806799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.720057 (E_RNA)
where:
Base-Base interactions energy: -407.088
where: short stacking energy: -161.691
Base-Backbone interact. energy: -0.011
local terms energy: -150.620634
where:
bonds (distance) C4'-P energy: -26.367
bonds (distance) P-C4' energy: -26.617
flat angles C4'-P-C4' energy: -30.383
flat angles P-C4'-P energy: -21.250
tors. eta vs tors. theta energy: -46.003
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: 1
=====================================
Write number: 248
Temperature: 1.200000
Total energy: -545.418334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.418334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.580172 (E_RNA)
where:
Base-Base interactions energy: -400.380
where: short stacking energy: -154.058
Base-Backbone interact. energy: -0.004
local terms energy: -146.479921
where:
bonds (distance) C4'-P energy: -22.171
bonds (distance) P-C4' energy: -23.384
flat angles C4'-P-C4' energy: -32.701
flat angles P-C4'-P energy: -23.199
tors. eta vs tors. theta energy: -45.025
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.283 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 248
Temperature: 1.250000
Total energy: -520.662901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.662901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.916628 (E_RNA)
where:
Base-Base interactions energy: -392.919
where: short stacking energy: -155.949
Base-Backbone interact. energy: -0.518
local terms energy: -127.478873
where:
bonds (distance) C4'-P energy: -14.816
bonds (distance) P-C4' energy: -24.478
flat angles C4'-P-C4' energy: -26.874
flat angles P-C4'-P energy: -19.389
tors. eta vs tors. theta energy: -41.922
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 248
Temperature: 1.300000
Total energy: -531.885813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.885813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.204068 (E_RNA)
where:
Base-Base interactions energy: -398.356
where: short stacking energy: -158.194
Base-Backbone interact. energy: -0.240
local terms energy: -133.607881
where:
bonds (distance) C4'-P energy: -11.783
bonds (distance) P-C4' energy: -28.073
flat angles C4'-P-C4' energy: -25.951
flat angles P-C4'-P energy: -20.300
tors. eta vs tors. theta energy: -47.501
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: 10, replica: 10
=====================================
Write number: 248
Temperature: 1.350000
Total energy: -449.931131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.931131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.116102 (E_RNA)
where:
Base-Base interactions energy: -340.196
where: short stacking energy: -135.184
Base-Backbone interact. energy: -1.326
local terms energy: -110.594489
where:
bonds (distance) C4'-P energy: -18.861
bonds (distance) P-C4' energy: -18.297
flat angles C4'-P-C4' energy: -22.472
flat angles P-C4'-P energy: -15.731
tors. eta vs tors. theta energy: -35.235
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: 1, replica: 9
=====================================
Write number: 249
Temperature: 0.900000
Total energy: -591.984663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.984663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.186345 (E_RNA)
where:
Base-Base interactions energy: -428.859
where: short stacking energy: -174.581
Base-Backbone interact. energy: -0.000
local terms energy: -163.327393
where:
bonds (distance) C4'-P energy: -29.866
bonds (distance) P-C4' energy: -26.256
flat angles C4'-P-C4' energy: -33.603
flat angles P-C4'-P energy: -23.413
tors. eta vs tors. theta energy: -50.189
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: 2, replica: 5
=====================================
Write number: 249
Temperature: 0.950000
Total energy: -580.379660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.379660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.705499 (E_RNA)
where:
Base-Base interactions energy: -423.997
where: short stacking energy: -169.257
Base-Backbone interact. energy: -0.002
local terms energy: -156.707070
where:
bonds (distance) C4'-P energy: -26.897
bonds (distance) P-C4' energy: -30.205
flat angles C4'-P-C4' energy: -31.036
flat angles P-C4'-P energy: -20.295
tors. eta vs tors. theta energy: -48.275
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 249
Temperature: 1.000000
Total energy: -578.412614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.412614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.485505 (E_RNA)
where:
Base-Base interactions energy: -414.440
where: short stacking energy: -158.823
Base-Backbone interact. energy: -0.026
local terms energy: -164.270556
where:
bonds (distance) C4'-P energy: -25.412
bonds (distance) P-C4' energy: -34.244
flat angles C4'-P-C4' energy: -29.745
flat angles P-C4'-P energy: -24.840
tors. eta vs tors. theta energy: -50.030
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 249
Temperature: 1.050000
Total energy: -570.775904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.775904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.848720 (E_RNA)
where:
Base-Base interactions energy: -407.556
where: short stacking energy: -166.025
Base-Backbone interact. energy: -0.066
local terms energy: -163.349771
where:
bonds (distance) C4'-P energy: -28.323
bonds (distance) P-C4' energy: -30.916
flat angles C4'-P-C4' energy: -29.829
flat angles P-C4'-P energy: -24.293
tors. eta vs tors. theta energy: -49.989
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 249
Temperature: 1.100000
Total energy: -569.891298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.891298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.194649 (E_RNA)
where:
Base-Base interactions energy: -416.145
where: short stacking energy: -163.331
Base-Backbone interact. energy: -0.061
local terms energy: -154.239251
where:
bonds (distance) C4'-P energy: -25.278
bonds (distance) P-C4' energy: -29.454
flat angles C4'-P-C4' energy: -31.945
flat angles P-C4'-P energy: -16.760
tors. eta vs tors. theta energy: -50.802
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 249
Temperature: 1.150000
Total energy: -545.350183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.350183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.544531 (E_RNA)
where:
Base-Base interactions energy: -406.249
where: short stacking energy: -156.814
Base-Backbone interact. energy: 0.301
local terms energy: -139.596148
where:
bonds (distance) C4'-P energy: -25.046
bonds (distance) P-C4' energy: -22.265
flat angles C4'-P-C4' energy: -29.527
flat angles P-C4'-P energy: -16.252
tors. eta vs tors. theta energy: -46.505
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 249
Temperature: 1.200000
Total energy: -546.864566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.864566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.027022 (E_RNA)
where:
Base-Base interactions energy: -407.848
where: short stacking energy: -162.091
Base-Backbone interact. energy: -0.003
local terms energy: -139.176216
where:
bonds (distance) C4'-P energy: -22.007
bonds (distance) P-C4' energy: -28.948
flat angles C4'-P-C4' energy: -27.311
flat angles P-C4'-P energy: -17.352
tors. eta vs tors. theta energy: -43.558
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 249
Temperature: 1.250000
Total energy: -540.189276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.189276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.412180 (E_RNA)
where:
Base-Base interactions energy: -401.418
where: short stacking energy: -159.906
Base-Backbone interact. energy: -0.454
local terms energy: -138.539274
where:
bonds (distance) C4'-P energy: -18.992
bonds (distance) P-C4' energy: -27.466
flat angles C4'-P-C4' energy: -26.280
flat angles P-C4'-P energy: -22.234
tors. eta vs tors. theta energy: -43.567
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: 9, replica: 6
=====================================
Write number: 249
Temperature: 1.300000
Total energy: -538.332689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.332689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.107123 (E_RNA)
where:
Base-Base interactions energy: -389.748
where: short stacking energy: -157.901
Base-Backbone interact. energy: -0.001
local terms energy: -149.357914
where:
bonds (distance) C4'-P energy: -23.043
bonds (distance) P-C4' energy: -26.457
flat angles C4'-P-C4' energy: -27.900
flat angles P-C4'-P energy: -21.252
tors. eta vs tors. theta energy: -50.706
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: 10
=====================================
Write number: 249
Temperature: 1.350000
Total energy: -456.914077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.914077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.120026 (E_RNA)
where:
Base-Base interactions energy: -339.812
where: short stacking energy: -125.861
Base-Backbone interact. energy: 0.127
local terms energy: -123.434155
where:
bonds (distance) C4'-P energy: -29.618
bonds (distance) P-C4' energy: -25.516
flat angles C4'-P-C4' energy: -17.716
flat angles P-C4'-P energy: -17.413
tors. eta vs tors. theta energy: -33.171
Dist. restrs. and SS energy: 3.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 250
Temperature: 0.900000
Total energy: -594.557879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.557879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.669502 (E_RNA)
where:
Base-Base interactions energy: -431.959
where: short stacking energy: -172.526
Base-Backbone interact. energy: -0.173
local terms energy: -162.537066
where:
bonds (distance) C4'-P energy: -31.530
bonds (distance) P-C4' energy: -30.834
flat angles C4'-P-C4' energy: -31.132
flat angles P-C4'-P energy: -20.836
tors. eta vs tors. theta energy: -48.206
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: 5
=====================================
Write number: 250
Temperature: 0.950000
Total energy: -569.670855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.670855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.771414 (E_RNA)
where:
Base-Base interactions energy: -418.513
where: short stacking energy: -161.501
Base-Backbone interact. energy: -0.480
local terms energy: -151.039236
where:
bonds (distance) C4'-P energy: -27.062
bonds (distance) P-C4' energy: -23.622
flat angles C4'-P-C4' energy: -32.749
flat angles P-C4'-P energy: -21.608
tors. eta vs tors. theta energy: -45.998
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 250
Temperature: 1.000000
Total energy: -571.710151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.710151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.789770 (E_RNA)
where:
Base-Base interactions energy: -411.155
where: short stacking energy: -159.962
Base-Backbone interact. energy: -0.003
local terms energy: -161.482868
where:
bonds (distance) C4'-P energy: -22.313
bonds (distance) P-C4' energy: -32.590
flat angles C4'-P-C4' energy: -31.574
flat angles P-C4'-P energy: -27.724
tors. eta vs tors. theta energy: -47.281
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.851 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 250
Temperature: 1.050000
Total energy: -566.502686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.502686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.670762 (E_RNA)
where:
Base-Base interactions energy: -409.784
where: short stacking energy: -160.570
Base-Backbone interact. energy: -0.244
local terms energy: -156.881405
where:
bonds (distance) C4'-P energy: -28.265
bonds (distance) P-C4' energy: -26.438
flat angles C4'-P-C4' energy: -31.962
flat angles P-C4'-P energy: -23.035
tors. eta vs tors. theta energy: -47.181
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 250
Temperature: 1.100000
Total energy: -549.533931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.533931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.677624 (E_RNA)
where:
Base-Base interactions energy: -403.562
where: short stacking energy: -161.841
Base-Backbone interact. energy: -0.004
local terms energy: -146.111617
where:
bonds (distance) C4'-P energy: -21.304
bonds (distance) P-C4' energy: -29.249
flat angles C4'-P-C4' energy: -28.004
flat angles P-C4'-P energy: -22.357
tors. eta vs tors. theta energy: -45.198
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 250
Temperature: 1.150000
Total energy: -560.636597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.636597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.784811 (E_RNA)
where:
Base-Base interactions energy: -402.663
where: short stacking energy: -157.777
Base-Backbone interact. energy: -0.291
local terms energy: -157.831120
where:
bonds (distance) C4'-P energy: -27.176
bonds (distance) P-C4' energy: -26.885
flat angles C4'-P-C4' energy: -29.123
flat angles P-C4'-P energy: -24.855
tors. eta vs tors. theta energy: -49.794
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: 7, replica: 4
=====================================
Write number: 250
Temperature: 1.200000
Total energy: -550.958337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.958337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.107587 (E_RNA)
where:
Base-Base interactions energy: -398.081
where: short stacking energy: -153.759
Base-Backbone interact. energy: -0.001
local terms energy: -153.024869
where:
bonds (distance) C4'-P energy: -20.882
bonds (distance) P-C4' energy: -26.750
flat angles C4'-P-C4' energy: -31.751
flat angles P-C4'-P energy: -25.484
tors. eta vs tors. theta energy: -48.158
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 250
Temperature: 1.250000
Total energy: -545.404940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.404940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.442889 (E_RNA)
where:
Base-Base interactions energy: -398.366
where: short stacking energy: -155.520
Base-Backbone interact. energy: 0.033
local terms energy: -147.109607
where:
bonds (distance) C4'-P energy: -25.249
bonds (distance) P-C4' energy: -20.422
flat angles C4'-P-C4' energy: -31.208
flat angles P-C4'-P energy: -22.837
tors. eta vs tors. theta energy: -47.393
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: 9, replica: 6
=====================================
Write number: 250
Temperature: 1.300000
Total energy: -530.190788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.190788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.482755 (E_RNA)
where:
Base-Base interactions energy: -379.375
where: short stacking energy: -146.981
Base-Backbone interact. energy: -0.275
local terms energy: -150.832493
where:
bonds (distance) C4'-P energy: -23.969
bonds (distance) P-C4' energy: -28.327
flat angles C4'-P-C4' energy: -29.685
flat angles P-C4'-P energy: -21.692
tors. eta vs tors. theta energy: -47.159
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 250
Temperature: 1.350000
Total energy: -451.142199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.142199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.368942 (E_RNA)
where:
Base-Base interactions energy: -335.189
where: short stacking energy: -122.663
Base-Backbone interact. energy: -0.577
local terms energy: -121.664744
where:
bonds (distance) C4'-P energy: -22.972
bonds (distance) P-C4' energy: -20.767
flat angles C4'-P-C4' energy: -29.084
flat angles P-C4'-P energy: -14.267
tors. eta vs tors. theta energy: -34.575
Dist. restrs. and SS energy: 3.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.061 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 251
Temperature: 0.900000
Total energy: -596.313313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.313313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.690436 (E_RNA)
where:
Base-Base interactions energy: -423.646
where: short stacking energy: -174.053
Base-Backbone interact. energy: -0.343
local terms energy: -172.701171
where:
bonds (distance) C4'-P energy: -30.784
bonds (distance) P-C4' energy: -29.203
flat angles C4'-P-C4' energy: -34.874
flat angles P-C4'-P energy: -25.238
tors. eta vs tors. theta energy: -52.602
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: 8
=====================================
Write number: 251
Temperature: 0.950000
Total energy: -586.335522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.335522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.757227 (E_RNA)
where:
Base-Base interactions energy: -429.748
where: short stacking energy: -172.963
Base-Backbone interact. energy: -0.076
local terms energy: -156.932878
where:
bonds (distance) C4'-P energy: -21.097
bonds (distance) P-C4' energy: -30.216
flat angles C4'-P-C4' energy: -31.869
flat angles P-C4'-P energy: -24.491
tors. eta vs tors. theta energy: -49.260
Dist. restrs. and SS energy: 0.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 251
Temperature: 1.000000
Total energy: -572.200451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.200451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.695853 (E_RNA)
where:
Base-Base interactions energy: -420.959
where: short stacking energy: -165.757
Base-Backbone interact. energy: -0.621
local terms energy: -151.115987
where:
bonds (distance) C4'-P energy: -30.234
bonds (distance) P-C4' energy: -30.123
flat angles C4'-P-C4' energy: -28.430
flat angles P-C4'-P energy: -18.127
tors. eta vs tors. theta energy: -44.201
Dist. restrs. and SS energy: 0.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 251
Temperature: 1.050000
Total energy: -568.532318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.532318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.948278 (E_RNA)
where:
Base-Base interactions energy: -413.492
where: short stacking energy: -165.568
Base-Backbone interact. energy: -0.247
local terms energy: -155.209370
where:
bonds (distance) C4'-P energy: -28.397
bonds (distance) P-C4' energy: -29.781
flat angles C4'-P-C4' energy: -32.019
flat angles P-C4'-P energy: -20.661
tors. eta vs tors. theta energy: -44.351
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 251
Temperature: 1.100000
Total energy: -556.130330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.130330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.493355 (E_RNA)
where:
Base-Base interactions energy: -410.192
where: short stacking energy: -160.622
Base-Backbone interact. energy: -0.003
local terms energy: -146.297630
where:
bonds (distance) C4'-P energy: -23.131
bonds (distance) P-C4' energy: -27.260
flat angles C4'-P-C4' energy: -31.676
flat angles P-C4'-P energy: -18.204
tors. eta vs tors. theta energy: -46.028
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 251
Temperature: 1.150000
Total energy: -557.346775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.346775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.783260 (E_RNA)
where:
Base-Base interactions energy: -403.936
where: short stacking energy: -161.457
Base-Backbone interact. energy: -0.395
local terms energy: -153.452405
where:
bonds (distance) C4'-P energy: -23.617
bonds (distance) P-C4' energy: -29.825
flat angles C4'-P-C4' energy: -28.151
flat angles P-C4'-P energy: -21.831
tors. eta vs tors. theta energy: -50.028
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: 7, replica: 3
=====================================
Write number: 251
Temperature: 1.200000
Total energy: -553.141669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.141669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.920460 (E_RNA)
where:
Base-Base interactions energy: -395.679
where: short stacking energy: -158.452
Base-Backbone interact. energy: -0.444
local terms energy: -157.798202
where:
bonds (distance) C4'-P energy: -30.221
bonds (distance) P-C4' energy: -28.029
flat angles C4'-P-C4' energy: -30.022
flat angles P-C4'-P energy: -21.919
tors. eta vs tors. theta energy: -47.606
Dist. restrs. and SS energy: 0.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 251
Temperature: 1.250000
Total energy: -527.461657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.461657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.693570 (E_RNA)
where:
Base-Base interactions energy: -389.291
where: short stacking energy: -148.442
Base-Backbone interact. energy: -0.011
local terms energy: -138.391552
where:
bonds (distance) C4'-P energy: -21.189
bonds (distance) P-C4' energy: -26.439
flat angles C4'-P-C4' energy: -29.139
flat angles P-C4'-P energy: -18.831
tors. eta vs tors. theta energy: -42.792
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: 9, replica: 6
=====================================
Write number: 251
Temperature: 1.300000
Total energy: -530.668088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.668088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.574753 (E_RNA)
where:
Base-Base interactions energy: -393.321
where: short stacking energy: -147.245
Base-Backbone interact. energy: -0.167
local terms energy: -138.086242
where:
bonds (distance) C4'-P energy: -27.357
bonds (distance) P-C4' energy: -19.158
flat angles C4'-P-C4' energy: -28.967
flat angles P-C4'-P energy: -20.129
tors. eta vs tors. theta energy: -42.475
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: 10
=====================================
Write number: 251
Temperature: 1.350000
Total energy: -453.740060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.740060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.896150 (E_RNA)
where:
Base-Base interactions energy: -331.608
where: short stacking energy: -125.222
Base-Backbone interact. energy: -0.204
local terms energy: -126.084569
where:
bonds (distance) C4'-P energy: -28.464
bonds (distance) P-C4' energy: -25.465
flat angles C4'-P-C4' energy: -22.695
flat angles P-C4'-P energy: -16.723
tors. eta vs tors. theta energy: -32.737
Dist. restrs. and SS energy: 4.156 (S_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: 252
Temperature: 0.900000
Total energy: -592.514564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.514564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.840076 (E_RNA)
where:
Base-Base interactions energy: -425.784
where: short stacking energy: -174.638
Base-Backbone interact. energy: -0.042
local terms energy: -167.014040
where:
bonds (distance) C4'-P energy: -26.357
bonds (distance) P-C4' energy: -30.150
flat angles C4'-P-C4' energy: -35.765
flat angles P-C4'-P energy: -25.027
tors. eta vs tors. theta energy: -49.716
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: 8
=====================================
Write number: 252
Temperature: 0.950000
Total energy: -584.354400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.354400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.613428 (E_RNA)
where:
Base-Base interactions energy: -423.203
where: short stacking energy: -175.784
Base-Backbone interact. energy: -0.122
local terms energy: -161.814691
where:
bonds (distance) C4'-P energy: -25.715
bonds (distance) P-C4' energy: -29.178
flat angles C4'-P-C4' energy: -34.422
flat angles P-C4'-P energy: -22.810
tors. eta vs tors. theta energy: -49.689
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 252
Temperature: 1.000000
Total energy: -569.494006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.494006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.985922 (E_RNA)
where:
Base-Base interactions energy: -418.947
where: short stacking energy: -164.376
Base-Backbone interact. energy: -0.037
local terms energy: -151.002545
where:
bonds (distance) C4'-P energy: -29.252
bonds (distance) P-C4' energy: -19.438
flat angles C4'-P-C4' energy: -31.888
flat angles P-C4'-P energy: -22.635
tors. eta vs tors. theta energy: -47.789
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: 4, replica: 5
=====================================
Write number: 252
Temperature: 1.050000
Total energy: -564.021142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.021142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.352550 (E_RNA)
where:
Base-Base interactions energy: -418.051
where: short stacking energy: -168.354
Base-Backbone interact. energy: -0.003
local terms energy: -146.297660
where:
bonds (distance) C4'-P energy: -22.937
bonds (distance) P-C4' energy: -26.395
flat angles C4'-P-C4' energy: -25.400
flat angles P-C4'-P energy: -25.220
tors. eta vs tors. theta energy: -46.346
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 252
Temperature: 1.100000
Total energy: -562.100033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.100033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.399034 (E_RNA)
where:
Base-Base interactions energy: -407.507
where: short stacking energy: -164.764
Base-Backbone interact. energy: -0.002
local terms energy: -154.890649
where:
bonds (distance) C4'-P energy: -25.736
bonds (distance) P-C4' energy: -28.820
flat angles C4'-P-C4' energy: -30.921
flat angles P-C4'-P energy: -25.411
tors. eta vs tors. theta energy: -44.002
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: 2
=====================================
Write number: 252
Temperature: 1.150000
Total energy: -552.420880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.420880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.693940 (E_RNA)
where:
Base-Base interactions energy: -405.707
where: short stacking energy: -162.290
Base-Backbone interact. energy: -0.212
local terms energy: -146.775065
where:
bonds (distance) C4'-P energy: -20.052
bonds (distance) P-C4' energy: -30.600
flat angles C4'-P-C4' energy: -28.341
flat angles P-C4'-P energy: -17.833
tors. eta vs tors. theta energy: -49.949
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: 7, replica: 1
=====================================
Write number: 252
Temperature: 1.200000
Total energy: -551.105112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.105112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.247223 (E_RNA)
where:
Base-Base interactions energy: -397.277
where: short stacking energy: -163.938
Base-Backbone interact. energy: -0.053
local terms energy: -153.917589
where:
bonds (distance) C4'-P energy: -28.124
bonds (distance) P-C4' energy: -27.273
flat angles C4'-P-C4' energy: -31.782
flat angles P-C4'-P energy: -23.146
tors. eta vs tors. theta energy: -43.592
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: 8, replica: 3
=====================================
Write number: 252
Temperature: 1.250000
Total energy: -543.195897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.195897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.350562 (E_RNA)
where:
Base-Base interactions energy: -401.042
where: short stacking energy: -156.369
Base-Backbone interact. energy: -0.002
local terms energy: -142.331474
where:
bonds (distance) C4'-P energy: -20.622
bonds (distance) P-C4' energy: -27.930
flat angles C4'-P-C4' energy: -30.188
flat angles P-C4'-P energy: -16.729
tors. eta vs tors. theta energy: -46.861
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 252
Temperature: 1.300000
Total energy: -531.168922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.168922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.506074 (E_RNA)
where:
Base-Base interactions energy: -405.037
where: short stacking energy: -159.432
Base-Backbone interact. energy: -0.019
local terms energy: -126.450188
where:
bonds (distance) C4'-P energy: -24.607
bonds (distance) P-C4' energy: -21.240
flat angles C4'-P-C4' energy: -25.626
flat angles P-C4'-P energy: -14.595
tors. eta vs tors. theta energy: -40.382
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: 10, replica: 10
=====================================
Write number: 252
Temperature: 1.350000
Total energy: -463.362863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.362863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.306565 (E_RNA)
where:
Base-Base interactions energy: -355.380
where: short stacking energy: -137.160
Base-Backbone interact. energy: 3.084
local terms energy: -112.010783
where:
bonds (distance) C4'-P energy: -6.153
bonds (distance) P-C4' energy: -27.205
flat angles C4'-P-C4' energy: -26.417
flat angles P-C4'-P energy: -17.738
tors. eta vs tors. theta energy: -34.498
Dist. restrs. and SS energy: 0.944 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 253
Temperature: 0.900000
Total energy: -593.983999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.983999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.094678 (E_RNA)
where:
Base-Base interactions energy: -428.779
where: short stacking energy: -169.716
Base-Backbone interact. energy: -0.044
local terms energy: -165.271322
where:
bonds (distance) C4'-P energy: -26.761
bonds (distance) P-C4' energy: -30.505
flat angles C4'-P-C4' energy: -32.691
flat angles P-C4'-P energy: -25.214
tors. eta vs tors. theta energy: -50.100
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: 7
=====================================
Write number: 253
Temperature: 0.950000
Total energy: -589.030306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.030306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.169232 (E_RNA)
where:
Base-Base interactions energy: -420.489
where: short stacking energy: -168.685
Base-Backbone interact. energy: -0.157
local terms energy: -168.523377
where:
bonds (distance) C4'-P energy: -30.648
bonds (distance) P-C4' energy: -31.005
flat angles C4'-P-C4' energy: -33.886
flat angles P-C4'-P energy: -25.590
tors. eta vs tors. theta energy: -47.394
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: 8
=====================================
Write number: 253
Temperature: 1.000000
Total energy: -576.634607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.634607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.855508 (E_RNA)
where:
Base-Base interactions energy: -415.637
where: short stacking energy: -158.291
Base-Backbone interact. energy: -0.001
local terms energy: -161.529336
where:
bonds (distance) C4'-P energy: -22.009
bonds (distance) P-C4' energy: -34.131
flat angles C4'-P-C4' energy: -33.250
flat angles P-C4'-P energy: -23.217
tors. eta vs tors. theta energy: -48.921
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 253
Temperature: 1.050000
Total energy: -558.232269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.232269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.727230 (E_RNA)
where:
Base-Base interactions energy: -405.134
where: short stacking energy: -157.843
Base-Backbone interact. energy: -0.013
local terms energy: -153.580436
where:
bonds (distance) C4'-P energy: -25.786
bonds (distance) P-C4' energy: -27.920
flat angles C4'-P-C4' energy: -25.932
flat angles P-C4'-P energy: -24.907
tors. eta vs tors. theta energy: -49.035
Dist. restrs. and SS energy: 0.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 253
Temperature: 1.100000
Total energy: -542.109882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.109882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.404620 (E_RNA)
where:
Base-Base interactions energy: -408.815
where: short stacking energy: -155.614
Base-Backbone interact. energy: -0.368
local terms energy: -133.222296
where:
bonds (distance) C4'-P energy: -21.991
bonds (distance) P-C4' energy: -11.829
flat angles C4'-P-C4' energy: -34.222
flat angles P-C4'-P energy: -22.101
tors. eta vs tors. theta energy: -43.079
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 253
Temperature: 1.150000
Total energy: -556.555703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.555703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.172532 (E_RNA)
where:
Base-Base interactions energy: -407.413
where: short stacking energy: -160.817
Base-Backbone interact. energy: -0.009
local terms energy: -149.749920
where:
bonds (distance) C4'-P energy: -24.655
bonds (distance) P-C4' energy: -23.042
flat angles C4'-P-C4' energy: -33.701
flat angles P-C4'-P energy: -20.387
tors. eta vs tors. theta energy: -47.965
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: 7, replica: 2
=====================================
Write number: 253
Temperature: 1.200000
Total energy: -541.517456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.517456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.761435 (E_RNA)
where:
Base-Base interactions energy: -388.523
where: short stacking energy: -155.393
Base-Backbone interact. energy: -0.216
local terms energy: -153.022224
where:
bonds (distance) C4'-P energy: -21.817
bonds (distance) P-C4' energy: -30.496
flat angles C4'-P-C4' energy: -29.504
flat angles P-C4'-P energy: -25.323
tors. eta vs tors. theta energy: -45.882
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: 8, replica: 6
=====================================
Write number: 253
Temperature: 1.250000
Total energy: -540.530612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.530612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.949030 (E_RNA)
where:
Base-Base interactions energy: -396.959
where: short stacking energy: -157.009
Base-Backbone interact. energy: -0.189
local terms energy: -143.800750
where:
bonds (distance) C4'-P energy: -21.001
bonds (distance) P-C4' energy: -22.816
flat angles C4'-P-C4' energy: -28.633
flat angles P-C4'-P energy: -24.429
tors. eta vs tors. theta energy: -46.923
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: 9, replica: 3
=====================================
Write number: 253
Temperature: 1.300000
Total energy: -540.304138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.304138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.672332 (E_RNA)
where:
Base-Base interactions energy: -397.922
where: short stacking energy: -157.798
Base-Backbone interact. energy: -0.002
local terms energy: -142.747627
where:
bonds (distance) C4'-P energy: -14.560
bonds (distance) P-C4' energy: -29.189
flat angles C4'-P-C4' energy: -30.934
flat angles P-C4'-P energy: -21.135
tors. eta vs tors. theta energy: -46.930
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: 10
=====================================
Write number: 253
Temperature: 1.350000
Total energy: -459.458312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.458312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.216060 (E_RNA)
where:
Base-Base interactions energy: -342.899
where: short stacking energy: -131.614
Base-Backbone interact. energy: -0.740
local terms energy: -116.576484
where:
bonds (distance) C4'-P energy: -17.352
bonds (distance) P-C4' energy: -21.894
flat angles C4'-P-C4' energy: -28.443
flat angles P-C4'-P energy: -14.246
tors. eta vs tors. theta energy: -34.643
Dist. restrs. and SS energy: 0.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 254
Temperature: 0.900000
Total energy: -599.606816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.606816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.810182 (E_RNA)
where:
Base-Base interactions energy: -425.088
where: short stacking energy: -171.271
Base-Backbone interact. energy: -0.002
local terms energy: -174.719653
where:
bonds (distance) C4'-P energy: -26.982
bonds (distance) P-C4' energy: -33.101
flat angles C4'-P-C4' energy: -34.794
flat angles P-C4'-P energy: -27.510
tors. eta vs tors. theta energy: -52.333
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: 7
=====================================
Write number: 254
Temperature: 0.950000
Total energy: -585.992171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.992171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.015446 (E_RNA)
where:
Base-Base interactions energy: -429.349
where: short stacking energy: -171.912
Base-Backbone interact. energy: -0.001
local terms energy: -156.665861
where:
bonds (distance) C4'-P energy: -23.016
bonds (distance) P-C4' energy: -20.814
flat angles C4'-P-C4' energy: -36.237
flat angles P-C4'-P energy: -28.171
tors. eta vs tors. theta energy: -48.427
Dist. restrs. and SS energy: 0.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 254
Temperature: 1.000000
Total energy: -588.938781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.938781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.091979 (E_RNA)
where:
Base-Base interactions energy: -429.777
where: short stacking energy: -172.172
Base-Backbone interact. energy: -0.291
local terms energy: -159.024010
where:
bonds (distance) C4'-P energy: -25.874
bonds (distance) P-C4' energy: -26.222
flat angles C4'-P-C4' energy: -30.808
flat angles P-C4'-P energy: -26.068
tors. eta vs tors. theta energy: -50.052
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: 254
Temperature: 1.050000
Total energy: -571.634104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.634104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.707182 (E_RNA)
where:
Base-Base interactions energy: -414.957
where: short stacking energy: -157.665
Base-Backbone interact. energy: -0.122
local terms energy: -156.627976
where:
bonds (distance) C4'-P energy: -28.528
bonds (distance) P-C4' energy: -23.615
flat angles C4'-P-C4' energy: -35.696
flat angles P-C4'-P energy: -21.265
tors. eta vs tors. theta energy: -47.523
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: 5, replica: 4
=====================================
Write number: 254
Temperature: 1.100000
Total energy: -555.506096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.506096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.758995 (E_RNA)
where:
Base-Base interactions energy: -405.469
where: short stacking energy: -161.429
Base-Backbone interact. energy: -0.043
local terms energy: -150.246401
where:
bonds (distance) C4'-P energy: -21.553
bonds (distance) P-C4' energy: -27.770
flat angles C4'-P-C4' energy: -34.069
flat angles P-C4'-P energy: -19.284
tors. eta vs tors. theta energy: -47.571
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: 1
=====================================
Write number: 254
Temperature: 1.150000
Total energy: -560.929983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.929983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.220794 (E_RNA)
where:
Base-Base interactions energy: -411.860
where: short stacking energy: -161.406
Base-Backbone interact. energy: -0.001
local terms energy: -149.360177
where:
bonds (distance) C4'-P energy: -20.248
bonds (distance) P-C4' energy: -25.886
flat angles C4'-P-C4' energy: -31.518
flat angles P-C4'-P energy: -23.678
tors. eta vs tors. theta energy: -48.030
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: 2
=====================================
Write number: 254
Temperature: 1.200000
Total energy: -550.948456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.948456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.327487 (E_RNA)
where:
Base-Base interactions energy: -403.096
where: short stacking energy: -160.396
Base-Backbone interact. energy: 0.490
local terms energy: -148.720733
where:
bonds (distance) C4'-P energy: -16.845
bonds (distance) P-C4' energy: -32.049
flat angles C4'-P-C4' energy: -30.228
flat angles P-C4'-P energy: -22.166
tors. eta vs tors. theta energy: -47.433
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: 8, replica: 6
=====================================
Write number: 254
Temperature: 1.250000
Total energy: -537.771337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.771337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.856220 (E_RNA)
where:
Base-Base interactions energy: -405.708
where: short stacking energy: -158.847
Base-Backbone interact. energy: -0.002
local terms energy: -132.965568
where:
bonds (distance) C4'-P energy: -22.198
bonds (distance) P-C4' energy: -23.504
flat angles C4'-P-C4' energy: -29.373
flat angles P-C4'-P energy: -15.770
tors. eta vs tors. theta energy: -42.121
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.820 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 254
Temperature: 1.300000
Total energy: -524.725889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.725889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.149149 (E_RNA)
where:
Base-Base interactions energy: -381.593
where: short stacking energy: -153.181
Base-Backbone interact. energy: -0.003
local terms energy: -143.553249
where:
bonds (distance) C4'-P energy: -25.334
bonds (distance) P-C4' energy: -23.407
flat angles C4'-P-C4' energy: -30.105
flat angles P-C4'-P energy: -20.615
tors. eta vs tors. theta energy: -44.092
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 254
Temperature: 1.350000
Total energy: -464.473514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.473514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.836125 (E_RNA)
where:
Base-Base interactions energy: -353.154
where: short stacking energy: -133.314
Base-Backbone interact. energy: 0.344
local terms energy: -112.026471
where:
bonds (distance) C4'-P energy: -21.879
bonds (distance) P-C4' energy: -25.668
flat angles C4'-P-C4' energy: -21.556
flat angles P-C4'-P energy: -15.374
tors. eta vs tors. theta energy: -27.550
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: 1, replica: 9
=====================================
Write number: 255
Temperature: 0.900000
Total energy: -601.084082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.084082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.400280 (E_RNA)
where:
Base-Base interactions energy: -432.071
where: short stacking energy: -178.899
Base-Backbone interact. energy: -0.439
local terms energy: -168.890021
where:
bonds (distance) C4'-P energy: -30.267
bonds (distance) P-C4' energy: -27.687
flat angles C4'-P-C4' energy: -32.292
flat angles P-C4'-P energy: -26.314
tors. eta vs tors. theta energy: -52.330
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: 255
Temperature: 0.950000
Total energy: -584.389689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.389689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.643049 (E_RNA)
where:
Base-Base interactions energy: -422.586
where: short stacking energy: -172.086
Base-Backbone interact. energy: -0.310
local terms energy: -161.746257
where:
bonds (distance) C4'-P energy: -23.875
bonds (distance) P-C4' energy: -29.015
flat angles C4'-P-C4' energy: -33.316
flat angles P-C4'-P energy: -25.941
tors. eta vs tors. theta energy: -49.599
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 255
Temperature: 1.000000
Total energy: -581.640994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.640994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.851013 (E_RNA)
where:
Base-Base interactions energy: -426.507
where: short stacking energy: -169.103
Base-Backbone interact. energy: -0.002
local terms energy: -155.342154
where:
bonds (distance) C4'-P energy: -21.614
bonds (distance) P-C4' energy: -29.816
flat angles C4'-P-C4' energy: -28.065
flat angles P-C4'-P energy: -26.238
tors. eta vs tors. theta energy: -49.610
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: 4, replica: 5
=====================================
Write number: 255
Temperature: 1.050000
Total energy: -583.660601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.660601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.861760 (E_RNA)
where:
Base-Base interactions energy: -428.769
where: short stacking energy: -175.395
Base-Backbone interact. energy: -0.042
local terms energy: -155.050051
where:
bonds (distance) C4'-P energy: -30.407
bonds (distance) P-C4' energy: -25.472
flat angles C4'-P-C4' energy: -27.282
flat angles P-C4'-P energy: -23.110
tors. eta vs tors. theta energy: -48.778
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 255
Temperature: 1.100000
Total energy: -552.437151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.437151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.940301 (E_RNA)
where:
Base-Base interactions energy: -401.537
where: short stacking energy: -159.263
Base-Backbone interact. energy: -0.007
local terms energy: -151.396623
where:
bonds (distance) C4'-P energy: -23.866
bonds (distance) P-C4' energy: -22.076
flat angles C4'-P-C4' energy: -29.727
flat angles P-C4'-P energy: -25.778
tors. eta vs tors. theta energy: -49.950
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: 255
Temperature: 1.150000
Total energy: -553.564297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.564297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.828027 (E_RNA)
where:
Base-Base interactions energy: -398.566
where: short stacking energy: -156.396
Base-Backbone interact. energy: -0.005
local terms energy: -155.257265
where:
bonds (distance) C4'-P energy: -31.716
bonds (distance) P-C4' energy: -27.822
flat angles C4'-P-C4' energy: -27.562
flat angles P-C4'-P energy: -22.286
tors. eta vs tors. theta energy: -45.871
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 255
Temperature: 1.200000
Total energy: -538.455680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.455680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.767821 (E_RNA)
where:
Base-Base interactions energy: -388.148
where: short stacking energy: -151.641
Base-Backbone interact. energy: -0.004
local terms energy: -150.755742
where:
bonds (distance) C4'-P energy: -20.800
bonds (distance) P-C4' energy: -27.493
flat angles C4'-P-C4' energy: -32.276
flat angles P-C4'-P energy: -24.283
tors. eta vs tors. theta energy: -45.904
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 255
Temperature: 1.250000
Total energy: -528.279706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.279706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.103005 (E_RNA)
where:
Base-Base interactions energy: -388.856
where: short stacking energy: -154.839
Base-Backbone interact. energy: -0.306
local terms energy: -139.940508
where:
bonds (distance) C4'-P energy: -17.888
bonds (distance) P-C4' energy: -25.036
flat angles C4'-P-C4' energy: -35.443
flat angles P-C4'-P energy: -15.912
tors. eta vs tors. theta energy: -45.662
Dist. restrs. and SS energy: 0.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 255
Temperature: 1.300000
Total energy: -507.388565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.388565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.908579 (E_RNA)
where:
Base-Base interactions energy: -369.708
where: short stacking energy: -145.922
Base-Backbone interact. energy: -0.271
local terms energy: -137.930247
where:
bonds (distance) C4'-P energy: -18.428
bonds (distance) P-C4' energy: -26.287
flat angles C4'-P-C4' energy: -33.498
flat angles P-C4'-P energy: -17.306
tors. eta vs tors. theta energy: -42.412
Dist. restrs. and SS energy: 0.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 255
Temperature: 1.350000
Total energy: -426.977046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.977046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.766112 (E_RNA)
where:
Base-Base interactions energy: -321.746
where: short stacking energy: -124.969
Base-Backbone interact. energy: 4.006
local terms energy: -112.026119
where:
bonds (distance) C4'-P energy: -23.668
bonds (distance) P-C4' energy: -18.610
flat angles C4'-P-C4' energy: -17.824
flat angles P-C4'-P energy: -17.980
tors. eta vs tors. theta energy: -33.945
Dist. restrs. and SS energy: 2.789 (S_DIST_RNA)
chem. 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: -608.760102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.760102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.920807 (E_RNA)
where:
Base-Base interactions energy: -439.448
where: short stacking energy: -179.819
Base-Backbone interact. energy: -0.001
local terms energy: -169.472283
where:
bonds (distance) C4'-P energy: -28.334
bonds (distance) P-C4' energy: -30.700
flat angles C4'-P-C4' energy: -35.288
flat angles P-C4'-P energy: -24.302
tors. eta vs tors. theta energy: -50.848
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: 256
Temperature: 0.950000
Total energy: -588.343985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.343985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.425710 (E_RNA)
where:
Base-Base interactions energy: -421.728
where: short stacking energy: -164.834
Base-Backbone interact. energy: -0.156
local terms energy: -166.541365
where:
bonds (distance) C4'-P energy: -27.481
bonds (distance) P-C4' energy: -33.070
flat angles C4'-P-C4' energy: -32.728
flat angles P-C4'-P energy: -21.865
tors. eta vs tors. theta energy: -51.398
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: 7
=====================================
Write number: 256
Temperature: 1.000000
Total energy: -574.660344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.660344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.977792 (E_RNA)
where:
Base-Base interactions energy: -414.253
where: short stacking energy: -168.029
Base-Backbone interact. energy: -0.105
local terms energy: -160.620441
where:
bonds (distance) C4'-P energy: -28.652
bonds (distance) P-C4' energy: -26.408
flat angles C4'-P-C4' energy: -34.564
flat angles P-C4'-P energy: -20.894
tors. eta vs tors. theta energy: -50.103
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: 5
=====================================
Write number: 256
Temperature: 1.050000
Total energy: -564.634815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.634815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.755359 (E_RNA)
where:
Base-Base interactions energy: -413.019
where: short stacking energy: -161.927
Base-Backbone interact. energy: -0.001
local terms energy: -151.735762
where:
bonds (distance) C4'-P energy: -26.829
bonds (distance) P-C4' energy: -26.516
flat angles C4'-P-C4' energy: -26.945
flat angles P-C4'-P energy: -23.405
tors. eta vs tors. theta energy: -48.039
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: 1
=====================================
Write number: 256
Temperature: 1.100000
Total energy: -550.724741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.724741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.079002 (E_RNA)
where:
Base-Base interactions energy: -392.106
where: short stacking energy: -152.311
Base-Backbone interact. energy: -0.290
local terms energy: -159.216371
where:
bonds (distance) C4'-P energy: -29.370
bonds (distance) P-C4' energy: -28.349
flat angles C4'-P-C4' energy: -32.705
flat angles P-C4'-P energy: -23.174
tors. eta vs tors. theta energy: -45.618
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.533 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 256
Temperature: 1.150000
Total energy: -566.391359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.391359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.535608 (E_RNA)
where:
Base-Base interactions energy: -415.492
where: short stacking energy: -169.237
Base-Backbone interact. energy: -0.365
local terms energy: -150.677924
where:
bonds (distance) C4'-P energy: -18.843
bonds (distance) P-C4' energy: -31.131
flat angles C4'-P-C4' energy: -33.675
flat angles P-C4'-P energy: -17.947
tors. eta vs tors. theta energy: -49.082
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: 7, replica: 2
=====================================
Write number: 256
Temperature: 1.200000
Total energy: -558.842447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.842447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.310062 (E_RNA)
where:
Base-Base interactions energy: -398.008
where: short stacking energy: -157.615
Base-Backbone interact. energy: -0.050
local terms energy: -161.251350
where:
bonds (distance) C4'-P energy: -29.055
bonds (distance) P-C4' energy: -29.511
flat angles C4'-P-C4' energy: -33.166
flat angles P-C4'-P energy: -22.582
tors. eta vs tors. theta energy: -46.939
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: 3
=====================================
Write number: 256
Temperature: 1.250000
Total energy: -533.406357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.406357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.253614 (E_RNA)
where:
Base-Base interactions energy: -393.508
where: short stacking energy: -151.258
Base-Backbone interact. energy: 1.006
local terms energy: -141.751190
where:
bonds (distance) C4'-P energy: -25.190
bonds (distance) P-C4' energy: -28.291
flat angles C4'-P-C4' energy: -27.172
flat angles P-C4'-P energy: -17.698
tors. eta vs tors. theta energy: -43.400
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: 9, replica: 6
=====================================
Write number: 256
Temperature: 1.300000
Total energy: -521.868536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.868536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.381086 (E_RNA)
where:
Base-Base interactions energy: -390.578
where: short stacking energy: -151.194
Base-Backbone interact. energy: -0.026
local terms energy: -131.776898
where:
bonds (distance) C4'-P energy: -20.491
bonds (distance) P-C4' energy: -17.694
flat angles C4'-P-C4' energy: -27.778
flat angles P-C4'-P energy: -23.566
tors. eta vs tors. theta energy: -42.248
Dist. restrs. and SS energy: 0.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 256
Temperature: 1.350000
Total energy: -376.578182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.578182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.742077 (E_RNA)
where:
Base-Base interactions energy: -274.049
where: short stacking energy: -108.682
Base-Backbone interact. energy: -0.411
local terms energy: -108.282562
where:
bonds (distance) C4'-P energy: -20.363
bonds (distance) P-C4' energy: -22.684
flat angles C4'-P-C4' energy: -27.181
flat angles P-C4'-P energy: -9.463
tors. eta vs tors. theta energy: -28.592
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: 1, replica: 8
=====================================
Write number: 257
Temperature: 0.900000
Total energy: -598.754566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.754566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.873284 (E_RNA)
where:
Base-Base interactions energy: -431.569
where: short stacking energy: -179.122
Base-Backbone interact. energy: -0.001
local terms energy: -168.610518
where:
bonds (distance) C4'-P energy: -26.869
bonds (distance) P-C4' energy: -30.258
flat angles C4'-P-C4' energy: -33.772
flat angles P-C4'-P energy: -26.679
tors. eta vs tors. theta energy: -51.033
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.307 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 257
Temperature: 0.950000
Total energy: -589.136195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.136195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.470128 (E_RNA)
where:
Base-Base interactions energy: -421.271
where: short stacking energy: -170.894
Base-Backbone interact. energy: -0.001
local terms energy: -168.198441
where:
bonds (distance) C4'-P energy: -29.168
bonds (distance) P-C4' energy: -33.761
flat angles C4'-P-C4' energy: -31.852
flat angles P-C4'-P energy: -22.534
tors. eta vs tors. theta energy: -50.883
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: 7
=====================================
Write number: 257
Temperature: 1.000000
Total energy: -581.612707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.612707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.736972 (E_RNA)
where:
Base-Base interactions energy: -422.803
where: short stacking energy: -168.117
Base-Backbone interact. energy: -0.001
local terms energy: -158.932225
where:
bonds (distance) C4'-P energy: -30.119
bonds (distance) P-C4' energy: -25.390
flat angles C4'-P-C4' energy: -32.716
flat angles P-C4'-P energy: -24.339
tors. eta vs tors. theta energy: -46.368
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 257
Temperature: 1.050000
Total energy: -559.219579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.219579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.591287 (E_RNA)
where:
Base-Base interactions energy: -410.943
where: short stacking energy: -164.837
Base-Backbone interact. energy: -0.385
local terms energy: -148.697048
where:
bonds (distance) C4'-P energy: -24.921
bonds (distance) P-C4' energy: -29.026
flat angles C4'-P-C4' energy: -28.030
flat angles P-C4'-P energy: -19.334
tors. eta vs tors. theta energy: -47.387
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 257
Temperature: 1.100000
Total energy: -557.003962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.003962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.299107 (E_RNA)
where:
Base-Base interactions energy: -413.972
where: short stacking energy: -170.691
Base-Backbone interact. energy: -0.002
local terms energy: -143.325275
where:
bonds (distance) C4'-P energy: -20.174
bonds (distance) P-C4' energy: -28.940
flat angles C4'-P-C4' energy: -28.893
flat angles P-C4'-P energy: -20.707
tors. eta vs tors. theta energy: -44.611
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 257
Temperature: 1.150000
Total energy: -547.277569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.277569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.773832 (E_RNA)
where:
Base-Base interactions energy: -405.489
where: short stacking energy: -159.422
Base-Backbone interact. energy: -0.000
local terms energy: -142.284387
where:
bonds (distance) C4'-P energy: -22.216
bonds (distance) P-C4' energy: -20.257
flat angles C4'-P-C4' energy: -35.509
flat angles P-C4'-P energy: -17.959
tors. eta vs tors. theta energy: -46.344
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: 7, replica: 4
=====================================
Write number: 257
Temperature: 1.200000
Total energy: -551.105270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.105270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.282089 (E_RNA)
where:
Base-Base interactions energy: -408.087
where: short stacking energy: -161.738
Base-Backbone interact. energy: -0.065
local terms energy: -143.130918
where:
bonds (distance) C4'-P energy: -19.829
bonds (distance) P-C4' energy: -18.591
flat angles C4'-P-C4' energy: -31.458
flat angles P-C4'-P energy: -23.748
tors. eta vs tors. theta energy: -49.505
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: 8, replica: 6
=====================================
Write number: 257
Temperature: 1.250000
Total energy: -526.403716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.403716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.594354 (E_RNA)
where:
Base-Base interactions energy: -406.292
where: short stacking energy: -160.323
Base-Backbone interact. energy: -0.054
local terms energy: -120.248054
where:
bonds (distance) C4'-P energy: -14.139
bonds (distance) P-C4' energy: -16.413
flat angles C4'-P-C4' energy: -31.648
flat angles P-C4'-P energy: -13.101
tors. eta vs tors. theta energy: -44.946
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 257
Temperature: 1.300000
Total energy: -521.970095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.970095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.300395 (E_RNA)
where:
Base-Base interactions energy: -379.132
where: short stacking energy: -141.446
Base-Backbone interact. energy: -0.463
local terms energy: -143.758487
where:
bonds (distance) C4'-P energy: -23.449
bonds (distance) P-C4' energy: -25.267
flat angles C4'-P-C4' energy: -28.787
flat angles P-C4'-P energy: -21.370
tors. eta vs tors. theta energy: -44.885
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.053 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 257
Temperature: 1.350000
Total energy: -386.787836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.787836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.821980 (E_RNA)
where:
Base-Base interactions energy: -276.894
where: short stacking energy: -100.734
Base-Backbone interact. energy: -0.062
local terms energy: -118.977520
where:
bonds (distance) C4'-P energy: -27.989
bonds (distance) P-C4' energy: -25.523
flat angles C4'-P-C4' energy: -22.741
flat angles P-C4'-P energy: -16.740
tors. eta vs tors. theta energy: -25.984
Dist. restrs. and SS energy: 9.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 258
Temperature: 0.900000
Total energy: -587.257168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.257168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.417998 (E_RNA)
where:
Base-Base interactions energy: -430.673
where: short stacking energy: -170.935
Base-Backbone interact. energy: -0.123
local terms energy: -156.621869
where:
bonds (distance) C4'-P energy: -24.726
bonds (distance) P-C4' energy: -29.972
flat angles C4'-P-C4' energy: -30.323
flat angles P-C4'-P energy: -22.697
tors. eta vs tors. theta energy: -48.905
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: 8
=====================================
Write number: 258
Temperature: 0.950000
Total energy: -572.577790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.577790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.101944 (E_RNA)
where:
Base-Base interactions energy: -424.963
where: short stacking energy: -163.880
Base-Backbone interact. energy: -0.043
local terms energy: -148.096302
where:
bonds (distance) C4'-P energy: -24.006
bonds (distance) P-C4' energy: -27.223
flat angles C4'-P-C4' energy: -29.198
flat angles P-C4'-P energy: -22.631
tors. eta vs tors. theta energy: -45.038
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: 258
Temperature: 1.000000
Total energy: -563.288705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.288705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.670624 (E_RNA)
where:
Base-Base interactions energy: -413.991
where: short stacking energy: -163.253
Base-Backbone interact. energy: -1.032
local terms energy: -149.121264
where:
bonds (distance) C4'-P energy: -23.069
bonds (distance) P-C4' energy: -23.076
flat angles C4'-P-C4' energy: -32.466
flat angles P-C4'-P energy: -22.714
tors. eta vs tors. theta energy: -47.795
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 258
Temperature: 1.050000
Total energy: -569.512247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.512247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.596758 (E_RNA)
where:
Base-Base interactions energy: -423.599
where: short stacking energy: -164.652
Base-Backbone interact. energy: -0.002
local terms energy: -146.254438
where:
bonds (distance) C4'-P energy: -19.643
bonds (distance) P-C4' energy: -31.362
flat angles C4'-P-C4' energy: -27.458
flat angles P-C4'-P energy: -18.070
tors. eta vs tors. theta energy: -49.720
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 258
Temperature: 1.100000
Total energy: -557.925593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.925593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.896227 (E_RNA)
where:
Base-Base interactions energy: -411.131
where: short stacking energy: -161.661
Base-Backbone interact. energy: -0.014
local terms energy: -147.751226
where:
bonds (distance) C4'-P energy: -20.676
bonds (distance) P-C4' energy: -28.061
flat angles C4'-P-C4' energy: -31.662
flat angles P-C4'-P energy: -19.346
tors. eta vs tors. theta energy: -48.006
Dist. restrs. and SS energy: 0.971 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 258
Temperature: 1.150000
Total energy: -563.465737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.465737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.602933 (E_RNA)
where:
Base-Base interactions energy: -411.657
where: short stacking energy: -163.843
Base-Backbone interact. energy: -0.001
local terms energy: -151.945638
where:
bonds (distance) C4'-P energy: -23.631
bonds (distance) P-C4' energy: -32.105
flat angles C4'-P-C4' energy: -27.806
flat angles P-C4'-P energy: -18.858
tors. eta vs tors. theta energy: -49.546
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: 7, replica: 6
=====================================
Write number: 258
Temperature: 1.200000
Total energy: -538.139943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.139943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.272250 (E_RNA)
where:
Base-Base interactions energy: -393.515
where: short stacking energy: -157.323
Base-Backbone interact. energy: -0.460
local terms energy: -144.334506
where:
bonds (distance) C4'-P energy: -24.145
bonds (distance) P-C4' energy: -26.929
flat angles C4'-P-C4' energy: -24.443
flat angles P-C4'-P energy: -21.578
tors. eta vs tors. theta energy: -47.238
Dist. restrs. and SS energy: 0.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 258
Temperature: 1.250000
Total energy: -529.460079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.460079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.798118 (E_RNA)
where:
Base-Base interactions energy: -397.617
where: short stacking energy: -153.331
Base-Backbone interact. energy: -0.007
local terms energy: -132.317519
where:
bonds (distance) C4'-P energy: -16.350
bonds (distance) P-C4' energy: -25.049
flat angles C4'-P-C4' energy: -27.226
flat angles P-C4'-P energy: -20.666
tors. eta vs tors. theta energy: -43.026
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 258
Temperature: 1.300000
Total energy: -526.070700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.070700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.576530 (E_RNA)
where:
Base-Base interactions energy: -390.936
where: short stacking energy: -150.395
Base-Backbone interact. energy: -0.858
local terms energy: -135.570015
where:
bonds (distance) C4'-P energy: -22.894
bonds (distance) P-C4' energy: -23.997
flat angles C4'-P-C4' energy: -28.444
flat angles P-C4'-P energy: -15.418
tors. eta vs tors. theta energy: -44.818
Dist. restrs. and SS energy: 0.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.787 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 258
Temperature: 1.350000
Total energy: -389.184209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.184209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.227945 (E_RNA)
where:
Base-Base interactions energy: -286.604
where: short stacking energy: -101.666
Base-Backbone interact. energy: -0.248
local terms energy: -109.375543
where:
bonds (distance) C4'-P energy: -22.567
bonds (distance) P-C4' energy: -20.842
flat angles C4'-P-C4' energy: -22.363
flat angles P-C4'-P energy: -16.843
tors. eta vs tors. theta energy: -26.760
Dist. restrs. and SS energy: 7.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 259
Temperature: 0.900000
Total energy: -589.840036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.840036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.075036 (E_RNA)
where:
Base-Base interactions energy: -428.306
where: short stacking energy: -173.475
Base-Backbone interact. energy: -0.299
local terms energy: -161.911276
where:
bonds (distance) C4'-P energy: -23.337
bonds (distance) P-C4' energy: -32.443
flat angles C4'-P-C4' energy: -32.105
flat angles P-C4'-P energy: -28.063
tors. eta vs tors. theta energy: -45.963
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 259
Temperature: 0.950000
Total energy: -591.695587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.695587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.914182 (E_RNA)
where:
Base-Base interactions energy: -422.037
where: short stacking energy: -171.250
Base-Backbone interact. energy: -0.018
local terms energy: -169.859995
where:
bonds (distance) C4'-P energy: -30.982
bonds (distance) P-C4' energy: -28.577
flat angles C4'-P-C4' energy: -33.455
flat angles P-C4'-P energy: -26.619
tors. eta vs tors. theta energy: -50.228
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 259
Temperature: 1.000000
Total energy: -580.135160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.135160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.289264 (E_RNA)
where:
Base-Base interactions energy: -413.913
where: short stacking energy: -168.101
Base-Backbone interact. energy: -0.252
local terms energy: -166.385252
where:
bonds (distance) C4'-P energy: -29.199
bonds (distance) P-C4' energy: -32.549
flat angles C4'-P-C4' energy: -34.087
flat angles P-C4'-P energy: -22.640
tors. eta vs tors. theta energy: -47.910
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 259
Temperature: 1.050000
Total energy: -568.991125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.991125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.343421 (E_RNA)
where:
Base-Base interactions energy: -406.100
where: short stacking energy: -162.487
Base-Backbone interact. energy: 0.108
local terms energy: -163.351994
where:
bonds (distance) C4'-P energy: -25.905
bonds (distance) P-C4' energy: -31.587
flat angles C4'-P-C4' energy: -31.234
flat angles P-C4'-P energy: -25.442
tors. eta vs tors. theta energy: -49.185
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: 5, replica: 5
=====================================
Write number: 259
Temperature: 1.100000
Total energy: -550.927219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.927219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.167603 (E_RNA)
where:
Base-Base interactions energy: -407.197
where: short stacking energy: -164.668
Base-Backbone interact. energy: -0.126
local terms energy: -143.844148
where:
bonds (distance) C4'-P energy: -19.152
bonds (distance) P-C4' energy: -22.363
flat angles C4'-P-C4' energy: -27.375
flat angles P-C4'-P energy: -28.179
tors. eta vs tors. theta energy: -46.775
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 259
Temperature: 1.150000
Total energy: -552.023851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.023851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.364368 (E_RNA)
where:
Base-Base interactions energy: -402.791
where: short stacking energy: -159.138
Base-Backbone interact. energy: -0.002
local terms energy: -149.570826
where:
bonds (distance) C4'-P energy: -23.092
bonds (distance) P-C4' energy: -24.169
flat angles C4'-P-C4' energy: -32.609
flat angles P-C4'-P energy: -22.438
tors. eta vs tors. theta energy: -47.262
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 259
Temperature: 1.200000
Total energy: -540.774134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.774134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.127085 (E_RNA)
where:
Base-Base interactions energy: -396.215
where: short stacking energy: -165.735
Base-Backbone interact. energy: -0.389
local terms energy: -144.523253
where:
bonds (distance) C4'-P energy: -21.094
bonds (distance) P-C4' energy: -25.568
flat angles C4'-P-C4' energy: -29.906
flat angles P-C4'-P energy: -18.338
tors. eta vs tors. theta energy: -49.618
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 259
Temperature: 1.250000
Total energy: -527.645709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.645709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.045725 (E_RNA)
where:
Base-Base interactions energy: -396.226
where: short stacking energy: -156.026
Base-Backbone interact. energy: -0.904
local terms energy: -131.604594
where:
bonds (distance) C4'-P energy: -16.160
bonds (distance) P-C4' energy: -27.063
flat angles C4'-P-C4' energy: -27.889
flat angles P-C4'-P energy: -12.728
tors. eta vs tors. theta energy: -47.764
Dist. restrs. and SS energy: 0.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 259
Temperature: 1.300000
Total energy: -522.086128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.086128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.641786 (E_RNA)
where:
Base-Base interactions energy: -393.103
where: short stacking energy: -148.368
Base-Backbone interact. energy: -1.434
local terms energy: -128.104740
where:
bonds (distance) C4'-P energy: -20.331
bonds (distance) P-C4' energy: -17.782
flat angles C4'-P-C4' energy: -28.747
flat angles P-C4'-P energy: -17.899
tors. eta vs tors. theta energy: -43.347
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: 10, replica: 10
=====================================
Write number: 259
Temperature: 1.350000
Total energy: -403.532800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.532800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.949337 (E_RNA)
where:
Base-Base interactions energy: -287.368
where: short stacking energy: -122.124
Base-Backbone interact. energy: -1.338
local terms energy: -122.243430
where:
bonds (distance) C4'-P energy: -25.390
bonds (distance) P-C4' energy: -24.267
flat angles C4'-P-C4' energy: -21.095
flat angles P-C4'-P energy: -14.325
tors. eta vs tors. theta energy: -37.167
Dist. restrs. and SS energy: 7.417 (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: 8
=====================================
Write number: 260
Temperature: 0.900000
Total energy: -590.352844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.352844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.486529 (E_RNA)
where:
Base-Base interactions energy: -428.066
where: short stacking energy: -169.026
Base-Backbone interact. energy: -0.607
local terms energy: -161.813566
where:
bonds (distance) C4'-P energy: -24.404
bonds (distance) P-C4' energy: -32.419
flat angles C4'-P-C4' energy: -33.540
flat angles P-C4'-P energy: -23.629
tors. eta vs tors. theta energy: -47.821
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 260
Temperature: 0.950000
Total energy: -588.685007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.685007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.893205 (E_RNA)
where:
Base-Base interactions energy: -428.451
where: short stacking energy: -173.923
Base-Backbone interact. energy: -0.002
local terms energy: -160.461465
where:
bonds (distance) C4'-P energy: -30.521
bonds (distance) P-C4' energy: -29.250
flat angles C4'-P-C4' energy: -28.717
flat angles P-C4'-P energy: -22.189
tors. eta vs tors. theta energy: -49.783
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 260
Temperature: 1.000000
Total energy: -573.089169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.089169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.275440 (E_RNA)
where:
Base-Base interactions energy: -423.453
where: short stacking energy: -170.037
Base-Backbone interact. energy: -0.020
local terms energy: -149.801731
where:
bonds (distance) C4'-P energy: -23.562
bonds (distance) P-C4' energy: -26.045
flat angles C4'-P-C4' energy: -30.879
flat angles P-C4'-P energy: -21.014
tors. eta vs tors. theta energy: -48.302
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 260
Temperature: 1.050000
Total energy: -565.269668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.269668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.497640 (E_RNA)
where:
Base-Base interactions energy: -412.385
where: short stacking energy: -168.656
Base-Backbone interact. energy: -0.124
local terms energy: -153.475194
where:
bonds (distance) C4'-P energy: -25.084
bonds (distance) P-C4' energy: -30.575
flat angles C4'-P-C4' energy: -29.232
flat angles P-C4'-P energy: -25.626
tors. eta vs tors. theta energy: -42.958
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 260
Temperature: 1.100000
Total energy: -562.598546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.598546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.950693 (E_RNA)
where:
Base-Base interactions energy: -404.130
where: short stacking energy: -157.925
Base-Backbone interact. energy: -0.001
local terms energy: -158.819730
where:
bonds (distance) C4'-P energy: -30.968
bonds (distance) P-C4' energy: -29.972
flat angles C4'-P-C4' energy: -26.632
flat angles P-C4'-P energy: -23.902
tors. eta vs tors. theta energy: -47.346
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: 5
=====================================
Write number: 260
Temperature: 1.150000
Total energy: -553.782373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.782373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.422379 (E_RNA)
where:
Base-Base interactions energy: -403.474
where: short stacking energy: -158.654
Base-Backbone interact. energy: -0.662
local terms energy: -150.286568
where:
bonds (distance) C4'-P energy: -20.518
bonds (distance) P-C4' energy: -25.321
flat angles C4'-P-C4' energy: -32.730
flat angles P-C4'-P energy: -24.694
tors. eta vs tors. theta energy: -47.025
Dist. restrs. and SS energy: 0.640 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 260
Temperature: 1.200000
Total energy: -538.457279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.457279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.664503 (E_RNA)
where:
Base-Base interactions energy: -388.040
where: short stacking energy: -147.256
Base-Backbone interact. energy: -0.004
local terms energy: -150.620344
where:
bonds (distance) C4'-P energy: -29.468
bonds (distance) P-C4' energy: -32.507
flat angles C4'-P-C4' energy: -23.182
flat angles P-C4'-P energy: -21.912
tors. eta vs tors. theta energy: -43.551
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 260
Temperature: 1.250000
Total energy: -536.763932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.763932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.983477 (E_RNA)
where:
Base-Base interactions energy: -392.039
where: short stacking energy: -150.113
Base-Backbone interact. energy: -0.390
local terms energy: -145.834484
where:
bonds (distance) C4'-P energy: -27.067
bonds (distance) P-C4' energy: -26.289
flat angles C4'-P-C4' energy: -29.488
flat angles P-C4'-P energy: -17.139
tors. eta vs tors. theta energy: -45.851
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.279 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 260
Temperature: 1.300000
Total energy: -499.678422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.678422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.492968 (E_RNA)
where:
Base-Base interactions energy: -377.183
where: short stacking energy: -140.989
Base-Backbone interact. energy: -0.003
local terms energy: -123.607083
where:
bonds (distance) C4'-P energy: -19.694
bonds (distance) P-C4' energy: -23.451
flat angles C4'-P-C4' energy: -24.478
flat angles P-C4'-P energy: -15.767
tors. eta vs tors. theta energy: -40.217
Dist. restrs. and SS energy: 0.815 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 260
Temperature: 1.350000
Total energy: -432.968961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.968961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.346666 (E_RNA)
where:
Base-Base interactions energy: -321.165
where: short stacking energy: -118.694
Base-Backbone interact. energy: 3.808
local terms energy: -118.989525
where:
bonds (distance) C4'-P energy: -17.669
bonds (distance) P-C4' energy: -28.158
flat angles C4'-P-C4' energy: -21.898
flat angles P-C4'-P energy: -17.200
tors. eta vs tors. theta energy: -34.065
Dist. restrs. and SS energy: 3.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 261
Temperature: 0.900000
Total energy: -600.031707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.031707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.146697 (E_RNA)
where:
Base-Base interactions energy: -437.203
where: short stacking energy: -175.854
Base-Backbone interact. energy: -0.003
local terms energy: -162.941174
where:
bonds (distance) C4'-P energy: -27.824
bonds (distance) P-C4' energy: -27.734
flat angles C4'-P-C4' energy: -31.381
flat angles P-C4'-P energy: -23.860
tors. eta vs tors. theta energy: -52.142
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 261
Temperature: 0.950000
Total energy: -592.810206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.810206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.190421 (E_RNA)
where:
Base-Base interactions energy: -424.674
where: short stacking energy: -172.547
Base-Backbone interact. energy: -0.003
local terms energy: -168.522690
where:
bonds (distance) C4'-P energy: -29.401
bonds (distance) P-C4' energy: -28.590
flat angles C4'-P-C4' energy: -34.567
flat angles P-C4'-P energy: -26.111
tors. eta vs tors. theta energy: -49.852
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 261
Temperature: 1.000000
Total energy: -580.872989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.872989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.960876 (E_RNA)
where:
Base-Base interactions energy: -430.897
where: short stacking energy: -169.905
Base-Backbone interact. energy: -0.015
local terms energy: -150.048986
where:
bonds (distance) C4'-P energy: -22.880
bonds (distance) P-C4' energy: -23.290
flat angles C4'-P-C4' energy: -32.596
flat angles P-C4'-P energy: -25.579
tors. eta vs tors. theta energy: -45.704
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: 4, replica: 1
=====================================
Write number: 261
Temperature: 1.050000
Total energy: -570.441927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.441927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.829790 (E_RNA)
where:
Base-Base interactions energy: -407.874
where: short stacking energy: -163.749
Base-Backbone interact. energy: -0.334
local terms energy: -163.008275
where:
bonds (distance) C4'-P energy: -30.843
bonds (distance) P-C4' energy: -31.727
flat angles C4'-P-C4' energy: -31.666
flat angles P-C4'-P energy: -22.559
tors. eta vs tors. theta energy: -46.213
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 261
Temperature: 1.100000
Total energy: -566.059456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.059456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.159560 (E_RNA)
where:
Base-Base interactions energy: -412.467
where: short stacking energy: -159.245
Base-Backbone interact. energy: 0.748
local terms energy: -154.439780
where:
bonds (distance) C4'-P energy: -24.182
bonds (distance) P-C4' energy: -27.042
flat angles C4'-P-C4' energy: -30.515
flat angles P-C4'-P energy: -26.380
tors. eta vs tors. theta energy: -46.320
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 261
Temperature: 1.150000
Total energy: -557.115333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.115333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.338063 (E_RNA)
where:
Base-Base interactions energy: -399.064
where: short stacking energy: -161.806
Base-Backbone interact. energy: -0.002
local terms energy: -158.272221
where:
bonds (distance) C4'-P energy: -30.855
bonds (distance) P-C4' energy: -27.625
flat angles C4'-P-C4' energy: -28.409
flat angles P-C4'-P energy: -24.716
tors. eta vs tors. theta energy: -46.667
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 261
Temperature: 1.200000
Total energy: -528.927511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.927511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.216770 (E_RNA)
where:
Base-Base interactions energy: -379.934
where: short stacking energy: -142.315
Base-Backbone interact. energy: -0.096
local terms energy: -149.187132
where:
bonds (distance) C4'-P energy: -20.447
bonds (distance) P-C4' energy: -29.042
flat angles C4'-P-C4' energy: -33.953
flat angles P-C4'-P energy: -22.909
tors. eta vs tors. theta energy: -42.836
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 261
Temperature: 1.250000
Total energy: -525.602056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.602056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.738171 (E_RNA)
where:
Base-Base interactions energy: -385.890
where: short stacking energy: -153.464
Base-Backbone interact. energy: 0.375
local terms energy: -140.223066
where:
bonds (distance) C4'-P energy: -24.541
bonds (distance) P-C4' energy: -28.002
flat angles C4'-P-C4' energy: -25.991
flat angles P-C4'-P energy: -18.102
tors. eta vs tors. theta energy: -43.587
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: 9, replica: 3
=====================================
Write number: 261
Temperature: 1.300000
Total energy: -531.205790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.205790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.440960 (E_RNA)
where:
Base-Base interactions energy: -402.651
where: short stacking energy: -154.871
Base-Backbone interact. energy: -0.090
local terms energy: -128.700215
where:
bonds (distance) C4'-P energy: -19.214
bonds (distance) P-C4' energy: -26.287
flat angles C4'-P-C4' energy: -29.349
flat angles P-C4'-P energy: -7.373
tors. eta vs tors. theta energy: -46.477
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 261
Temperature: 1.350000
Total energy: -450.162536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.162536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.427460 (E_RNA)
where:
Base-Base interactions energy: -333.041
where: short stacking energy: -129.776
Base-Backbone interact. energy: -0.448
local terms energy: -118.938363
where:
bonds (distance) C4'-P energy: -18.308
bonds (distance) P-C4' energy: -20.201
flat angles C4'-P-C4' energy: -27.484
flat angles P-C4'-P energy: -20.145
tors. eta vs tors. theta energy: -32.801
Dist. restrs. and SS energy: 2.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 262
Temperature: 0.900000
Total energy: -590.355136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.355136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.483137 (E_RNA)
where:
Base-Base interactions energy: -433.557
where: short stacking energy: -171.243
Base-Backbone interact. energy: -0.006
local terms energy: -156.920215
where:
bonds (distance) C4'-P energy: -27.354
bonds (distance) P-C4' energy: -27.875
flat angles C4'-P-C4' energy: -30.635
flat angles P-C4'-P energy: -22.319
tors. eta vs tors. theta energy: -48.738
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 262
Temperature: 0.950000
Total energy: -587.595370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.595370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.876159 (E_RNA)
where:
Base-Base interactions energy: -430.130
where: short stacking energy: -175.504
Base-Backbone interact. energy: -0.002
local terms energy: -157.743815
where:
bonds (distance) C4'-P energy: -25.697
bonds (distance) P-C4' energy: -26.551
flat angles C4'-P-C4' energy: -30.927
flat angles P-C4'-P energy: -25.064
tors. eta vs tors. theta energy: -49.504
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: 1
=====================================
Write number: 262
Temperature: 1.000000
Total energy: -577.674958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.674958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.246171 (E_RNA)
where:
Base-Base interactions energy: -420.222
where: short stacking energy: -169.146
Base-Backbone interact. energy: -0.006
local terms energy: -158.333060
where:
bonds (distance) C4'-P energy: -30.354
bonds (distance) P-C4' energy: -25.865
flat angles C4'-P-C4' energy: -31.480
flat angles P-C4'-P energy: -22.534
tors. eta vs tors. theta energy: -48.099
Dist. restrs. and SS energy: 0.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 262
Temperature: 1.050000
Total energy: -560.676207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.676207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.050334 (E_RNA)
where:
Base-Base interactions energy: -407.957
where: short stacking energy: -153.578
Base-Backbone interact. energy: -0.003
local terms energy: -153.090288
where:
bonds (distance) C4'-P energy: -25.325
bonds (distance) P-C4' energy: -27.758
flat angles C4'-P-C4' energy: -32.551
flat angles P-C4'-P energy: -23.246
tors. eta vs tors. theta energy: -44.211
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: 5, replica: 2
=====================================
Write number: 262
Temperature: 1.100000
Total energy: -562.773586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.773586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.011501 (E_RNA)
where:
Base-Base interactions energy: -412.976
where: short stacking energy: -159.878
Base-Backbone interact. energy: -0.001
local terms energy: -150.603120
where:
bonds (distance) C4'-P energy: -23.966
bonds (distance) P-C4' energy: -26.406
flat angles C4'-P-C4' energy: -29.849
flat angles P-C4'-P energy: -23.466
tors. eta vs tors. theta energy: -46.916
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.569 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 262
Temperature: 1.150000
Total energy: -557.707774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.707774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.045852 (E_RNA)
where:
Base-Base interactions energy: -406.574
where: short stacking energy: -156.006
Base-Backbone interact. energy: -0.016
local terms energy: -151.456710
where:
bonds (distance) C4'-P energy: -28.622
bonds (distance) P-C4' energy: -20.778
flat angles C4'-P-C4' energy: -29.126
flat angles P-C4'-P energy: -27.805
tors. eta vs tors. theta energy: -45.125
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: 7, replica: 4
=====================================
Write number: 262
Temperature: 1.200000
Total energy: -543.664629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.664629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.752591 (E_RNA)
where:
Base-Base interactions energy: -399.935
where: short stacking energy: -152.574
Base-Backbone interact. energy: -0.176
local terms energy: -144.153537
where:
bonds (distance) C4'-P energy: -21.604
bonds (distance) P-C4' energy: -27.702
flat angles C4'-P-C4' energy: -29.565
flat angles P-C4'-P energy: -17.983
tors. eta vs tors. theta energy: -47.300
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 262
Temperature: 1.250000
Total energy: -524.659273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.659273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.465825 (E_RNA)
where:
Base-Base interactions energy: -392.734
where: short stacking energy: -158.750
Base-Backbone interact. energy: -0.086
local terms energy: -132.645254
where:
bonds (distance) C4'-P energy: -22.707
bonds (distance) P-C4' energy: -20.490
flat angles C4'-P-C4' energy: -25.384
flat angles P-C4'-P energy: -19.802
tors. eta vs tors. theta energy: -44.262
Dist. restrs. and SS energy: 0.807 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 262
Temperature: 1.300000
Total energy: -541.153374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.153374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.876476 (E_RNA)
where:
Base-Base interactions energy: -397.042
where: short stacking energy: -155.982
Base-Backbone interact. energy: -0.001
local terms energy: -144.833766
where:
bonds (distance) C4'-P energy: -30.268
bonds (distance) P-C4' energy: -15.496
flat angles C4'-P-C4' energy: -30.333
flat angles P-C4'-P energy: -24.329
tors. eta vs tors. theta energy: -44.408
Dist. restrs. and SS energy: 0.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 262
Temperature: 1.350000
Total energy: -435.355999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.355999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.524401 (E_RNA)
where:
Base-Base interactions energy: -318.109
where: short stacking energy: -112.893
Base-Backbone interact. energy: -1.078
local terms energy: -120.337139
where:
bonds (distance) C4'-P energy: -20.873
bonds (distance) P-C4' energy: -26.375
flat angles C4'-P-C4' energy: -30.359
flat angles P-C4'-P energy: -10.509
tors. eta vs tors. theta energy: -32.221
Dist. restrs. and SS energy: 4.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 263
Temperature: 0.900000
Total energy: -590.463146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.463146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.625226 (E_RNA)
where:
Base-Base interactions energy: -423.449
where: short stacking energy: -170.550
Base-Backbone interact. energy: -0.005
local terms energy: -167.171190
where:
bonds (distance) C4'-P energy: -27.801
bonds (distance) P-C4' energy: -30.600
flat angles C4'-P-C4' energy: -30.957
flat angles P-C4'-P energy: -27.519
tors. eta vs tors. theta energy: -50.295
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 263
Temperature: 0.950000
Total energy: -580.928943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.928943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.010290 (E_RNA)
where:
Base-Base interactions energy: -423.097
where: short stacking energy: -171.005
Base-Backbone interact. energy: -0.002
local terms energy: -157.911094
where:
bonds (distance) C4'-P energy: -24.070
bonds (distance) P-C4' energy: -26.322
flat angles C4'-P-C4' energy: -32.725
flat angles P-C4'-P energy: -23.423
tors. eta vs tors. theta energy: -51.372
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: 1
=====================================
Write number: 263
Temperature: 1.000000
Total energy: -578.430245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.430245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.514635 (E_RNA)
where:
Base-Base interactions energy: -423.888
where: short stacking energy: -167.919
Base-Backbone interact. energy: -0.401
local terms energy: -154.224906
where:
bonds (distance) C4'-P energy: -26.623
bonds (distance) P-C4' energy: -19.727
flat angles C4'-P-C4' energy: -34.492
flat angles P-C4'-P energy: -23.126
tors. eta vs tors. theta energy: -50.258
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: 7
=====================================
Write number: 263
Temperature: 1.050000
Total energy: -571.348498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.348498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.547381 (E_RNA)
where:
Base-Base interactions energy: -410.857
where: short stacking energy: -158.092
Base-Backbone interact. energy: 0.732
local terms energy: -161.422896
where:
bonds (distance) C4'-P energy: -29.075
bonds (distance) P-C4' energy: -31.762
flat angles C4'-P-C4' energy: -34.317
flat angles P-C4'-P energy: -21.853
tors. eta vs tors. theta energy: -44.417
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 263
Temperature: 1.100000
Total energy: -566.479546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.479546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.312866 (E_RNA)
where:
Base-Base interactions energy: -409.331
where: short stacking energy: -161.049
Base-Backbone interact. energy: -0.240
local terms energy: -157.741578
where:
bonds (distance) C4'-P energy: -29.095
bonds (distance) P-C4' energy: -23.877
flat angles C4'-P-C4' energy: -34.130
flat angles P-C4'-P energy: -24.685
tors. eta vs tors. theta energy: -45.954
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: 6, replica: 6
=====================================
Write number: 263
Temperature: 1.150000
Total energy: -550.615464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.615464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.495684 (E_RNA)
where:
Base-Base interactions energy: -402.293
where: short stacking energy: -163.744
Base-Backbone interact. energy: -0.166
local terms energy: -149.036685
where:
bonds (distance) C4'-P energy: -17.904
bonds (distance) P-C4' energy: -32.998
flat angles C4'-P-C4' energy: -29.291
flat angles P-C4'-P energy: -22.560
tors. eta vs tors. theta energy: -46.283
Dist. restrs. and SS energy: 0.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 263
Temperature: 1.200000
Total energy: -543.922001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.922001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.155470 (E_RNA)
where:
Base-Base interactions energy: -410.589
where: short stacking energy: -165.444
Base-Backbone interact. energy: -0.220
local terms energy: -133.345833
where:
bonds (distance) C4'-P energy: -13.610
bonds (distance) P-C4' energy: -24.858
flat angles C4'-P-C4' energy: -27.227
flat angles P-C4'-P energy: -21.608
tors. eta vs tors. theta energy: -46.043
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: 3
=====================================
Write number: 263
Temperature: 1.250000
Total energy: -528.520716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.520716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.256202 (E_RNA)
where:
Base-Base interactions energy: -390.502
where: short stacking energy: -150.560
Base-Backbone interact. energy: -0.278
local terms energy: -138.535077
where:
bonds (distance) C4'-P energy: -24.285
bonds (distance) P-C4' energy: -21.608
flat angles C4'-P-C4' energy: -29.675
flat angles P-C4'-P energy: -19.901
tors. eta vs tors. theta energy: -43.067
Dist. restrs. and SS energy: 0.735 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 263
Temperature: 1.300000
Total energy: -515.988698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.988698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.538562 (E_RNA)
where:
Base-Base interactions energy: -391.272
where: short stacking energy: -151.422
Base-Backbone interact. energy: -0.059
local terms energy: -125.207972
where:
bonds (distance) C4'-P energy: -15.456
bonds (distance) P-C4' energy: -21.924
flat angles C4'-P-C4' energy: -25.957
flat angles P-C4'-P energy: -19.195
tors. eta vs tors. theta energy: -42.676
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: 10
=====================================
Write number: 263
Temperature: 1.350000
Total energy: -443.007863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.007863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.985245 (E_RNA)
where:
Base-Base interactions energy: -328.160
where: short stacking energy: -124.440
Base-Backbone interact. energy: 0.681
local terms energy: -117.506984
where:
bonds (distance) C4'-P energy: -20.961
bonds (distance) P-C4' energy: -18.589
flat angles C4'-P-C4' energy: -25.460
flat angles P-C4'-P energy: -18.114
tors. eta vs tors. theta energy: -34.383
Dist. restrs. and SS energy: 1.977 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 264
Temperature: 0.900000
Total energy: -589.431198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.431198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.543080 (E_RNA)
where:
Base-Base interactions energy: -425.159
where: short stacking energy: -167.179
Base-Backbone interact. energy: -0.156
local terms energy: -164.227889
where:
bonds (distance) C4'-P energy: -28.401
bonds (distance) P-C4' energy: -30.839
flat angles C4'-P-C4' energy: -33.314
flat angles P-C4'-P energy: -23.155
tors. eta vs tors. theta energy: -48.519
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: 9
=====================================
Write number: 264
Temperature: 0.950000
Total energy: -577.187237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.187237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.437189 (E_RNA)
where:
Base-Base interactions energy: -416.104
where: short stacking energy: -169.301
Base-Backbone interact. energy: -0.004
local terms energy: -161.329887
where:
bonds (distance) C4'-P energy: -27.536
bonds (distance) P-C4' energy: -30.253
flat angles C4'-P-C4' energy: -33.398
flat angles P-C4'-P energy: -20.530
tors. eta vs tors. theta energy: -49.613
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: 7
=====================================
Write number: 264
Temperature: 1.000000
Total energy: -575.726455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.726455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.799414 (E_RNA)
where:
Base-Base interactions energy: -422.848
where: short stacking energy: -164.613
Base-Backbone interact. energy: -0.042
local terms energy: -153.326063
where:
bonds (distance) C4'-P energy: -27.927
bonds (distance) P-C4' energy: -27.956
flat angles C4'-P-C4' energy: -32.092
flat angles P-C4'-P energy: -17.091
tors. eta vs tors. theta energy: -48.260
Dist. restrs. and SS energy: 0.073 (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: 1
=====================================
Write number: 264
Temperature: 1.050000
Total energy: -571.850653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.850653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.118282 (E_RNA)
where:
Base-Base interactions energy: -409.825
where: short stacking energy: -160.025
Base-Backbone interact. energy: -0.002
local terms energy: -162.290876
where:
bonds (distance) C4'-P energy: -24.602
bonds (distance) P-C4' energy: -27.877
flat angles C4'-P-C4' energy: -35.320
flat angles P-C4'-P energy: -23.869
tors. eta vs tors. theta energy: -50.623
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 264
Temperature: 1.100000
Total energy: -558.867510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.867510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.165385 (E_RNA)
where:
Base-Base interactions energy: -408.216
where: short stacking energy: -159.912
Base-Backbone interact. energy: -0.047
local terms energy: -151.243262
where:
bonds (distance) C4'-P energy: -30.565
bonds (distance) P-C4' energy: -25.035
flat angles C4'-P-C4' energy: -29.974
flat angles P-C4'-P energy: -18.808
tors. eta vs tors. theta energy: -46.861
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 264
Temperature: 1.150000
Total energy: -554.970223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.970223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.331397 (E_RNA)
where:
Base-Base interactions energy: -400.032
where: short stacking energy: -163.542
Base-Backbone interact. energy: -0.058
local terms energy: -155.241727
where:
bonds (distance) C4'-P energy: -21.700
bonds (distance) P-C4' energy: -27.870
flat angles C4'-P-C4' energy: -31.224
flat angles P-C4'-P energy: -24.614
tors. eta vs tors. theta energy: -49.834
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: 3
=====================================
Write number: 264
Temperature: 1.200000
Total energy: -535.264044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.264044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.619255 (E_RNA)
where:
Base-Base interactions energy: -403.334
where: short stacking energy: -160.642
Base-Backbone interact. energy: -0.012
local terms energy: -132.387068
where:
bonds (distance) C4'-P energy: -22.893
bonds (distance) P-C4' energy: -25.044
flat angles C4'-P-C4' energy: -20.729
flat angles P-C4'-P energy: -15.886
tors. eta vs tors. theta energy: -47.835
Dist. restrs. and SS energy: 0.355 (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: 4
=====================================
Write number: 264
Temperature: 1.250000
Total energy: -538.162027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.162027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.773537 (E_RNA)
where:
Base-Base interactions energy: -395.551
where: short stacking energy: -155.611
Base-Backbone interact. energy: -0.002
local terms energy: -143.220581
where:
bonds (distance) C4'-P energy: -21.778
bonds (distance) P-C4' energy: -25.324
flat angles C4'-P-C4' energy: -30.305
flat angles P-C4'-P energy: -18.865
tors. eta vs tors. theta energy: -46.949
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: 5
=====================================
Write number: 264
Temperature: 1.300000
Total energy: -535.767374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.767374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.969411 (E_RNA)
where:
Base-Base interactions energy: -394.527
where: short stacking energy: -152.888
Base-Backbone interact. energy: -0.001
local terms energy: -141.441022
where:
bonds (distance) C4'-P energy: -24.318
bonds (distance) P-C4' energy: -22.293
flat angles C4'-P-C4' energy: -30.138
flat angles P-C4'-P energy: -22.317
tors. eta vs tors. theta energy: -42.374
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 264
Temperature: 1.350000
Total energy: -437.162577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.162577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.405069 (E_RNA)
where:
Base-Base interactions energy: -332.452
where: short stacking energy: -126.737
Base-Backbone interact. energy: 0.471
local terms energy: -108.424081
where:
bonds (distance) C4'-P energy: -8.100
bonds (distance) P-C4' energy: -20.762
flat angles C4'-P-C4' energy: -27.870
flat angles P-C4'-P energy: -18.394
tors. eta vs tors. theta energy: -33.299
Dist. restrs. and SS energy: 3.242 (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: 8
=====================================
Write number: 265
Temperature: 0.900000
Total energy: -593.428331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.428331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.588092 (E_RNA)
where:
Base-Base interactions energy: -428.037
where: short stacking energy: -170.681
Base-Backbone interact. energy: -0.009
local terms energy: -165.542438
where:
bonds (distance) C4'-P energy: -21.881
bonds (distance) P-C4' energy: -32.359
flat angles C4'-P-C4' energy: -35.290
flat angles P-C4'-P energy: -26.144
tors. eta vs tors. theta energy: -49.868
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 265
Temperature: 0.950000
Total energy: -588.567950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.567950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.836258 (E_RNA)
where:
Base-Base interactions energy: -424.954
where: short stacking energy: -172.947
Base-Backbone interact. energy: -0.238
local terms energy: -163.643880
where:
bonds (distance) C4'-P energy: -32.193
bonds (distance) P-C4' energy: -21.563
flat angles C4'-P-C4' energy: -33.065
flat angles P-C4'-P energy: -29.492
tors. eta vs tors. theta energy: -47.331
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: 265
Temperature: 1.000000
Total energy: -585.519994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.519994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.962239 (E_RNA)
where:
Base-Base interactions energy: -422.199
where: short stacking energy: -166.489
Base-Backbone interact. energy: -0.046
local terms energy: -163.717387
where:
bonds (distance) C4'-P energy: -27.341
bonds (distance) P-C4' energy: -32.054
flat angles C4'-P-C4' energy: -33.405
flat angles P-C4'-P energy: -24.872
tors. eta vs tors. theta energy: -46.046
Dist. restrs. and SS energy: 0.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 265
Temperature: 1.050000
Total energy: -581.554990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.554990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.783211 (E_RNA)
where:
Base-Base interactions energy: -416.356
where: short stacking energy: -164.876
Base-Backbone interact. energy: -0.130
local terms energy: -165.297454
where:
bonds (distance) C4'-P energy: -28.201
bonds (distance) P-C4' energy: -30.427
flat angles C4'-P-C4' energy: -31.254
flat angles P-C4'-P energy: -26.576
tors. eta vs tors. theta energy: -48.840
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: 265
Temperature: 1.100000
Total energy: -559.153243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.153243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.281197 (E_RNA)
where:
Base-Base interactions energy: -400.489
where: short stacking energy: -148.118
Base-Backbone interact. energy: -0.002
local terms energy: -158.790456
where:
bonds (distance) C4'-P energy: -28.744
bonds (distance) P-C4' energy: -23.521
flat angles C4'-P-C4' energy: -34.624
flat angles P-C4'-P energy: -25.721
tors. eta vs tors. theta energy: -46.180
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 265
Temperature: 1.150000
Total energy: -533.040649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.040649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.821090 (E_RNA)
where:
Base-Base interactions energy: -391.155
where: short stacking energy: -154.095
Base-Backbone interact. energy: -0.120
local terms energy: -142.546080
where:
bonds (distance) C4'-P energy: -20.430
bonds (distance) P-C4' energy: -29.297
flat angles C4'-P-C4' energy: -26.313
flat angles P-C4'-P energy: -22.283
tors. eta vs tors. theta energy: -44.222
Dist. restrs. and SS energy: 0.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 265
Temperature: 1.200000
Total energy: -550.229408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.229408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.484427 (E_RNA)
where:
Base-Base interactions energy: -403.976
where: short stacking energy: -162.297
Base-Backbone interact. energy: -0.041
local terms energy: -146.466818
where:
bonds (distance) C4'-P energy: -25.463
bonds (distance) P-C4' energy: -27.830
flat angles C4'-P-C4' energy: -26.039
flat angles P-C4'-P energy: -22.943
tors. eta vs tors. theta energy: -44.191
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: 8, replica: 5
=====================================
Write number: 265
Temperature: 1.250000
Total energy: -528.086306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.086306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.359657 (E_RNA)
where:
Base-Base interactions energy: -391.382
where: short stacking energy: -154.301
Base-Backbone interact. energy: -0.007
local terms energy: -136.970307
where:
bonds (distance) C4'-P energy: -27.770
bonds (distance) P-C4' energy: -21.947
flat angles C4'-P-C4' energy: -25.844
flat angles P-C4'-P energy: -17.830
tors. eta vs tors. theta energy: -43.581
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: 9, replica: 4
=====================================
Write number: 265
Temperature: 1.300000
Total energy: -529.856319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.856319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.296220 (E_RNA)
where:
Base-Base interactions energy: -401.469
where: short stacking energy: -164.779
Base-Backbone interact. energy: -0.042
local terms energy: -128.784849
where:
bonds (distance) C4'-P energy: -15.648
bonds (distance) P-C4' energy: -18.130
flat angles C4'-P-C4' energy: -29.051
flat angles P-C4'-P energy: -20.196
tors. eta vs tors. theta energy: -45.760
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: 10, replica: 10
=====================================
Write number: 265
Temperature: 1.350000
Total energy: -456.628526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.628526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.922811 (E_RNA)
where:
Base-Base interactions energy: -329.382
where: short stacking energy: -126.483
Base-Backbone interact. energy: -0.741
local terms energy: -128.800495
where:
bonds (distance) C4'-P energy: -20.705
bonds (distance) P-C4' energy: -28.547
flat angles C4'-P-C4' energy: -26.506
flat angles P-C4'-P energy: -21.890
tors. eta vs tors. theta energy: -31.153
Dist. restrs. and SS energy: 2.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 266
Temperature: 0.900000
Total energy: -594.543465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.543465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.642313 (E_RNA)
where:
Base-Base interactions energy: -422.770
where: short stacking energy: -168.256
Base-Backbone interact. energy: -0.002
local terms energy: -172.579444
where:
bonds (distance) C4'-P energy: -31.412
bonds (distance) P-C4' energy: -31.662
flat angles C4'-P-C4' energy: -35.220
flat angles P-C4'-P energy: -26.473
tors. eta vs tors. theta energy: -47.812
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.710 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 266
Temperature: 0.950000
Total energy: -573.236504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.236504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.371336 (E_RNA)
where:
Base-Base interactions energy: -419.132
where: short stacking energy: -167.673
Base-Backbone interact. energy: -0.001
local terms energy: -154.238361
where:
bonds (distance) C4'-P energy: -23.863
bonds (distance) P-C4' energy: -22.133
flat angles C4'-P-C4' energy: -34.040
flat angles P-C4'-P energy: -26.020
tors. eta vs tors. theta energy: -48.182
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 266
Temperature: 1.000000
Total energy: -579.585423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.585423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.646106 (E_RNA)
where:
Base-Base interactions energy: -423.253
where: short stacking energy: -169.746
Base-Backbone interact. energy: -0.830
local terms energy: -155.563366
where:
bonds (distance) C4'-P energy: -27.817
bonds (distance) P-C4' energy: -24.402
flat angles C4'-P-C4' energy: -32.916
flat angles P-C4'-P energy: -20.904
tors. eta vs tors. theta energy: -49.525
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 266
Temperature: 1.050000
Total energy: -581.963011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.963011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.154435 (E_RNA)
where:
Base-Base interactions energy: -426.469
where: short stacking energy: -169.852
Base-Backbone interact. energy: -0.002
local terms energy: -155.743346
where:
bonds (distance) C4'-P energy: -23.344
bonds (distance) P-C4' energy: -28.411
flat angles C4'-P-C4' energy: -27.840
flat angles P-C4'-P energy: -25.479
tors. eta vs tors. theta energy: -50.671
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 266
Temperature: 1.100000
Total energy: -550.683716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.683716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.034415 (E_RNA)
where:
Base-Base interactions energy: -404.137
where: short stacking energy: -161.085
Base-Backbone interact. energy: -0.003
local terms energy: -146.926251
where:
bonds (distance) C4'-P energy: -28.022
bonds (distance) P-C4' energy: -29.051
flat angles C4'-P-C4' energy: -21.353
flat angles P-C4'-P energy: -23.335
tors. eta vs tors. theta energy: -45.165
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 266
Temperature: 1.150000
Total energy: -550.182194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.182194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.480744 (E_RNA)
where:
Base-Base interactions energy: -404.691
where: short stacking energy: -157.241
Base-Backbone interact. energy: -0.479
local terms energy: -146.402229
where:
bonds (distance) C4'-P energy: -24.167
bonds (distance) P-C4' energy: -24.593
flat angles C4'-P-C4' energy: -28.383
flat angles P-C4'-P energy: -24.215
tors. eta vs tors. theta energy: -45.044
Dist. restrs. and SS energy: 0.299 (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: 2
=====================================
Write number: 266
Temperature: 1.200000
Total energy: -550.506828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.506828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.710279 (E_RNA)
where:
Base-Base interactions energy: -398.935
where: short stacking energy: -156.443
Base-Backbone interact. energy: -0.013
local terms energy: -151.762662
where:
bonds (distance) C4'-P energy: -23.462
bonds (distance) P-C4' energy: -25.555
flat angles C4'-P-C4' energy: -32.069
flat angles P-C4'-P energy: -24.153
tors. eta vs tors. theta energy: -46.523
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: 8, replica: 5
=====================================
Write number: 266
Temperature: 1.250000
Total energy: -526.749028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.749028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.215018 (E_RNA)
where:
Base-Base interactions energy: -398.255
where: short stacking energy: -153.076
Base-Backbone interact. energy: -0.109
local terms energy: -128.850725
where:
bonds (distance) C4'-P energy: -28.997
bonds (distance) P-C4' energy: -18.899
flat angles C4'-P-C4' energy: -25.967
flat angles P-C4'-P energy: -15.730
tors. eta vs tors. theta energy: -39.259
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: 9, replica: 4
=====================================
Write number: 266
Temperature: 1.300000
Total energy: -535.077899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.077899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.382495 (E_RNA)
where:
Base-Base interactions energy: -395.293
where: short stacking energy: -160.056
Base-Backbone interact. energy: -0.022
local terms energy: -140.067363
where:
bonds (distance) C4'-P energy: -21.588
bonds (distance) P-C4' energy: -23.784
flat angles C4'-P-C4' energy: -31.268
flat angles P-C4'-P energy: -19.647
tors. eta vs tors. theta energy: -43.779
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: 10
=====================================
Write number: 266
Temperature: 1.350000
Total energy: -444.679499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.679499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.668168 (E_RNA)
where:
Base-Base interactions energy: -337.222
where: short stacking energy: -129.282
Base-Backbone interact. energy: -0.491
local terms energy: -108.954967
where:
bonds (distance) C4'-P energy: -18.275
bonds (distance) P-C4' energy: -25.562
flat angles C4'-P-C4' energy: -22.258
flat angles P-C4'-P energy: -16.065
tors. eta vs tors. theta energy: -26.795
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: 1, replica: 7
=====================================
Write number: 267
Temperature: 0.900000
Total energy: -586.615572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.615572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.682877 (E_RNA)
where:
Base-Base interactions energy: -427.106
where: short stacking energy: -172.831
Base-Backbone interact. energy: -0.008
local terms energy: -160.339234
where:
bonds (distance) C4'-P energy: -26.043
bonds (distance) P-C4' energy: -29.587
flat angles C4'-P-C4' energy: -30.774
flat angles P-C4'-P energy: -24.929
tors. eta vs tors. theta energy: -49.007
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.771 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 267
Temperature: 0.950000
Total energy: -586.956093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.956093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.198856 (E_RNA)
where:
Base-Base interactions energy: -422.184
where: short stacking energy: -170.340
Base-Backbone interact. energy: -0.001
local terms energy: -165.014181
where:
bonds (distance) C4'-P energy: -27.337
bonds (distance) P-C4' energy: -27.984
flat angles C4'-P-C4' energy: -32.922
flat angles P-C4'-P energy: -24.961
tors. eta vs tors. theta energy: -51.812
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 267
Temperature: 1.000000
Total energy: -569.958497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.958497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.105977 (E_RNA)
where:
Base-Base interactions energy: -409.909
where: short stacking energy: -154.549
Base-Backbone interact. energy: -0.001
local terms energy: -160.195339
where:
bonds (distance) C4'-P energy: -27.125
bonds (distance) P-C4' energy: -29.430
flat angles C4'-P-C4' energy: -31.362
flat angles P-C4'-P energy: -23.412
tors. eta vs tors. theta energy: -48.866
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: 1
=====================================
Write number: 267
Temperature: 1.050000
Total energy: -576.790420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.790420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.898661 (E_RNA)
where:
Base-Base interactions energy: -415.902
where: short stacking energy: -169.927
Base-Backbone interact. energy: -0.042
local terms energy: -160.954642
where:
bonds (distance) C4'-P energy: -28.154
bonds (distance) P-C4' energy: -30.914
flat angles C4'-P-C4' energy: -29.857
flat angles P-C4'-P energy: -20.427
tors. eta vs tors. theta energy: -51.604
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: 267
Temperature: 1.100000
Total energy: -541.152815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.152815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.322463 (E_RNA)
where:
Base-Base interactions energy: -397.202
where: short stacking energy: -153.337
Base-Backbone interact. energy: -0.608
local terms energy: -143.512499
where:
bonds (distance) C4'-P energy: -31.145
bonds (distance) P-C4' energy: -21.943
flat angles C4'-P-C4' energy: -28.131
flat angles P-C4'-P energy: -19.620
tors. eta vs tors. theta energy: -42.673
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: 2
=====================================
Write number: 267
Temperature: 1.150000
Total energy: -549.714552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.714552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.005514 (E_RNA)
where:
Base-Base interactions energy: -403.885
where: short stacking energy: -155.225
Base-Backbone interact. energy: -0.001
local terms energy: -146.119716
where:
bonds (distance) C4'-P energy: -29.053
bonds (distance) P-C4' energy: -24.993
flat angles C4'-P-C4' energy: -26.955
flat angles P-C4'-P energy: -19.838
tors. eta vs tors. theta energy: -45.282
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: 6
=====================================
Write number: 267
Temperature: 1.200000
Total energy: -537.688596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.688596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.910737 (E_RNA)
where:
Base-Base interactions energy: -397.161
where: short stacking energy: -157.590
Base-Backbone interact. energy: -0.009
local terms energy: -140.740931
where:
bonds (distance) C4'-P energy: -21.813
bonds (distance) P-C4' energy: -17.864
flat angles C4'-P-C4' energy: -32.999
flat angles P-C4'-P energy: -23.633
tors. eta vs tors. theta energy: -44.431
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: 8, replica: 5
=====================================
Write number: 267
Temperature: 1.250000
Total energy: -538.767066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.767066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.045343 (E_RNA)
where:
Base-Base interactions energy: -396.370
where: short stacking energy: -158.166
Base-Backbone interact. energy: -0.003
local terms energy: -142.671860
where:
bonds (distance) C4'-P energy: -20.708
bonds (distance) P-C4' energy: -30.131
flat angles C4'-P-C4' energy: -25.701
flat angles P-C4'-P energy: -20.503
tors. eta vs tors. theta energy: -45.629
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: 9, replica: 4
=====================================
Write number: 267
Temperature: 1.300000
Total energy: -532.310787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.310787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.738528 (E_RNA)
where:
Base-Base interactions energy: -397.106
where: short stacking energy: -158.802
Base-Backbone interact. energy: -0.239
local terms energy: -135.548934
where:
bonds (distance) C4'-P energy: -25.187
bonds (distance) P-C4' energy: -21.271
flat angles C4'-P-C4' energy: -24.792
flat angles P-C4'-P energy: -19.008
tors. eta vs tors. theta energy: -45.291
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 267
Temperature: 1.350000
Total energy: -452.217325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.217325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.202051 (E_RNA)
where:
Base-Base interactions energy: -329.801
where: short stacking energy: -126.291
Base-Backbone interact. energy: -0.218
local terms energy: -123.182955
where:
bonds (distance) C4'-P energy: -20.521
bonds (distance) P-C4' energy: -27.055
flat angles C4'-P-C4' energy: -28.556
flat angles P-C4'-P energy: -16.115
tors. eta vs tors. theta energy: -30.936
Dist. restrs. and SS energy: 0.985 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 268
Temperature: 0.900000
Total energy: -593.861748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.861748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.072557 (E_RNA)
where:
Base-Base interactions energy: -427.809
where: short stacking energy: -171.487
Base-Backbone interact. energy: -0.000
local terms energy: -166.263171
where:
bonds (distance) C4'-P energy: -26.959
bonds (distance) P-C4' energy: -24.998
flat angles C4'-P-C4' energy: -34.478
flat angles P-C4'-P energy: -26.979
tors. eta vs tors. theta energy: -52.850
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 268
Temperature: 0.950000
Total energy: -590.660578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.660578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.054178 (E_RNA)
where:
Base-Base interactions energy: -422.936
where: short stacking energy: -168.700
Base-Backbone interact. energy: -0.012
local terms energy: -168.423671
where:
bonds (distance) C4'-P energy: -32.779
bonds (distance) P-C4' energy: -29.327
flat angles C4'-P-C4' energy: -33.564
flat angles P-C4'-P energy: -21.880
tors. eta vs tors. theta energy: -50.873
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 268
Temperature: 1.000000
Total energy: -578.431240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.431240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.545464 (E_RNA)
where:
Base-Base interactions energy: -414.430
where: short stacking energy: -165.404
Base-Backbone interact. energy: -0.048
local terms energy: -164.067300
where:
bonds (distance) C4'-P energy: -23.803
bonds (distance) P-C4' energy: -31.150
flat angles C4'-P-C4' energy: -33.841
flat angles P-C4'-P energy: -24.398
tors. eta vs tors. theta energy: -50.875
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: 1
=====================================
Write number: 268
Temperature: 1.050000
Total energy: -575.896450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.896450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.160606 (E_RNA)
where:
Base-Base interactions energy: -416.919
where: short stacking energy: -172.098
Base-Backbone interact. energy: -0.042
local terms energy: -159.199689
where:
bonds (distance) C4'-P energy: -20.902
bonds (distance) P-C4' energy: -32.461
flat angles C4'-P-C4' energy: -33.578
flat angles P-C4'-P energy: -23.652
tors. eta vs tors. theta energy: -48.606
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: 5, replica: 2
=====================================
Write number: 268
Temperature: 1.100000
Total energy: -563.068755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.068755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.150560 (E_RNA)
where:
Base-Base interactions energy: -413.476
where: short stacking energy: -161.554
Base-Backbone interact. energy: -0.158
local terms energy: -149.516288
where:
bonds (distance) C4'-P energy: -25.468
bonds (distance) P-C4' energy: -28.619
flat angles C4'-P-C4' energy: -32.351
flat angles P-C4'-P energy: -15.246
tors. eta vs tors. theta energy: -47.831
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 268
Temperature: 1.150000
Total energy: -551.128748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.128748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.450247 (E_RNA)
where:
Base-Base interactions energy: -408.508
where: short stacking energy: -168.502
Base-Backbone interact. energy: -0.001
local terms energy: -142.953798
where:
bonds (distance) C4'-P energy: -23.610
bonds (distance) P-C4' energy: -22.278
flat angles C4'-P-C4' energy: -28.309
flat angles P-C4'-P energy: -19.308
tors. eta vs tors. theta energy: -49.450
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 268
Temperature: 1.200000
Total energy: -545.074864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.074864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.182561 (E_RNA)
where:
Base-Base interactions energy: -389.795
where: short stacking energy: -144.842
Base-Backbone interact. energy: -0.045
local terms energy: -155.342676
where:
bonds (distance) C4'-P energy: -26.204
bonds (distance) P-C4' energy: -30.758
flat angles C4'-P-C4' energy: -31.715
flat angles P-C4'-P energy: -20.713
tors. eta vs tors. theta energy: -45.953
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: 8, replica: 6
=====================================
Write number: 268
Temperature: 1.250000
Total energy: -531.403339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.403339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.531228 (E_RNA)
where:
Base-Base interactions energy: -398.048
where: short stacking energy: -158.899
Base-Backbone interact. energy: -0.083
local terms energy: -133.399528
where:
bonds (distance) C4'-P energy: -22.189
bonds (distance) P-C4' energy: -27.699
flat angles C4'-P-C4' energy: -26.259
flat angles P-C4'-P energy: -12.739
tors. eta vs tors. theta energy: -44.514
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 268
Temperature: 1.300000
Total energy: -530.091177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.091177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.512472 (E_RNA)
where:
Base-Base interactions energy: -395.169
where: short stacking energy: -153.459
Base-Backbone interact. energy: -0.005
local terms energy: -135.389408
where:
bonds (distance) C4'-P energy: -19.101
bonds (distance) P-C4' energy: -27.866
flat angles C4'-P-C4' energy: -23.827
flat angles P-C4'-P energy: -18.644
tors. eta vs tors. theta energy: -45.952
Dist. restrs. and SS energy: 0.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 268
Temperature: 1.350000
Total energy: -459.498912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.498912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.993751 (E_RNA)
where:
Base-Base interactions energy: -346.216
where: short stacking energy: -133.232
Base-Backbone interact. energy: -0.083
local terms energy: -115.694539
where:
bonds (distance) C4'-P energy: -20.258
bonds (distance) P-C4' energy: -14.929
flat angles C4'-P-C4' energy: -23.291
flat angles P-C4'-P energy: -17.981
tors. eta vs tors. theta energy: -39.235
Dist. restrs. and SS energy: 2.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 269
Temperature: 0.900000
Total energy: -592.093261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.093261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.502784 (E_RNA)
where:
Base-Base interactions energy: -427.007
where: short stacking energy: -169.695
Base-Backbone interact. energy: -0.000
local terms energy: -165.495416
where:
bonds (distance) C4'-P energy: -29.712
bonds (distance) P-C4' energy: -29.203
flat angles C4'-P-C4' energy: -33.601
flat angles P-C4'-P energy: -24.641
tors. eta vs tors. theta energy: -48.338
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 269
Temperature: 0.950000
Total energy: -579.475510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.475510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.806997 (E_RNA)
where:
Base-Base interactions energy: -411.389
where: short stacking energy: -160.226
Base-Backbone interact. energy: -0.122
local terms energy: -168.295122
where:
bonds (distance) C4'-P energy: -28.569
bonds (distance) P-C4' energy: -34.122
flat angles C4'-P-C4' energy: -32.492
flat angles P-C4'-P energy: -24.828
tors. eta vs tors. theta energy: -48.284
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 269
Temperature: 1.000000
Total energy: -566.945976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.945976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.229628 (E_RNA)
where:
Base-Base interactions energy: -422.222
where: short stacking energy: -165.044
Base-Backbone interact. energy: -0.016
local terms energy: -144.991441
where:
bonds (distance) C4'-P energy: -21.015
bonds (distance) P-C4' energy: -26.406
flat angles C4'-P-C4' energy: -29.253
flat angles P-C4'-P energy: -21.092
tors. eta vs tors. theta energy: -47.226
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: 2
=====================================
Write number: 269
Temperature: 1.050000
Total energy: -569.753478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.753478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.156328 (E_RNA)
where:
Base-Base interactions energy: -420.244
where: short stacking energy: -171.477
Base-Backbone interact. energy: -0.131
local terms energy: -149.781015
where:
bonds (distance) C4'-P energy: -20.269
bonds (distance) P-C4' energy: -28.934
flat angles C4'-P-C4' energy: -30.254
flat angles P-C4'-P energy: -24.058
tors. eta vs tors. theta energy: -46.265
Dist. restrs. and SS energy: 0.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 269
Temperature: 1.100000
Total energy: -553.624106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.624106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.051221 (E_RNA)
where:
Base-Base interactions energy: -406.148
where: short stacking energy: -162.851
Base-Backbone interact. energy: -0.577
local terms energy: -147.325590
where:
bonds (distance) C4'-P energy: -25.146
bonds (distance) P-C4' energy: -24.067
flat angles C4'-P-C4' energy: -26.788
flat angles P-C4'-P energy: -23.733
tors. eta vs tors. theta energy: -47.591
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: 5
=====================================
Write number: 269
Temperature: 1.150000
Total energy: -557.777429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.777429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.211805 (E_RNA)
where:
Base-Base interactions energy: -410.467
where: short stacking energy: -163.530
Base-Backbone interact. energy: -0.124
local terms energy: -147.621160
where:
bonds (distance) C4'-P energy: -29.761
bonds (distance) P-C4' energy: -18.867
flat angles C4'-P-C4' energy: -28.746
flat angles P-C4'-P energy: -23.886
tors. eta vs tors. theta energy: -46.362
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: 3
=====================================
Write number: 269
Temperature: 1.200000
Total energy: -541.305536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.305536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.782547 (E_RNA)
where:
Base-Base interactions energy: -393.203
where: short stacking energy: -153.540
Base-Backbone interact. energy: -0.662
local terms energy: -148.255251
where:
bonds (distance) C4'-P energy: -26.904
bonds (distance) P-C4' energy: -25.816
flat angles C4'-P-C4' energy: -31.644
flat angles P-C4'-P energy: -19.119
tors. eta vs tors. theta energy: -44.772
Dist. restrs. and SS energy: 0.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 269
Temperature: 1.250000
Total energy: -531.419230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.419230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.696405 (E_RNA)
where:
Base-Base interactions energy: -399.375
where: short stacking energy: -158.465
Base-Backbone interact. energy: -0.157
local terms energy: -132.164431
where:
bonds (distance) C4'-P energy: -15.173
bonds (distance) P-C4' energy: -24.749
flat angles C4'-P-C4' energy: -26.526
flat angles P-C4'-P energy: -20.136
tors. eta vs tors. theta energy: -45.580
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: 6
=====================================
Write number: 269
Temperature: 1.300000
Total energy: -530.628001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.628001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.103503 (E_RNA)
where:
Base-Base interactions energy: -387.391
where: short stacking energy: -148.158
Base-Backbone interact. energy: -0.576
local terms energy: -143.136178
where:
bonds (distance) C4'-P energy: -21.778
bonds (distance) P-C4' energy: -22.565
flat angles C4'-P-C4' energy: -28.581
flat angles P-C4'-P energy: -22.203
tors. eta vs tors. theta energy: -48.010
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: 10
=====================================
Write number: 269
Temperature: 1.350000
Total energy: -464.501276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.501276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.526286 (E_RNA)
where:
Base-Base interactions energy: -343.316
where: short stacking energy: -125.585
Base-Backbone interact. energy: 1.030
local terms energy: -126.239695
where:
bonds (distance) C4'-P energy: -21.756
bonds (distance) P-C4' energy: -25.988
flat angles C4'-P-C4' energy: -25.864
flat angles P-C4'-P energy: -20.128
tors. eta vs tors. theta energy: -32.504
Dist. restrs. and SS energy: 4.025 (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: 7
=====================================
Write number: 270
Temperature: 0.900000
Total energy: -591.976232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.976232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.119823 (E_RNA)
where:
Base-Base interactions energy: -427.301
where: short stacking energy: -163.208
Base-Backbone interact. energy: -0.035
local terms energy: -164.787749
where:
bonds (distance) C4'-P energy: -27.574
bonds (distance) P-C4' energy: -26.351
flat angles C4'-P-C4' energy: -34.291
flat angles P-C4'-P energy: -27.860
tors. eta vs tors. theta energy: -48.712
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 270
Temperature: 0.950000
Total energy: -583.488922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.488922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.582143 (E_RNA)
where:
Base-Base interactions energy: -414.931
where: short stacking energy: -167.902
Base-Backbone interact. energy: -0.001
local terms energy: -168.650799
where:
bonds (distance) C4'-P energy: -29.292
bonds (distance) P-C4' energy: -28.486
flat angles C4'-P-C4' energy: -35.458
flat angles P-C4'-P energy: -28.136
tors. eta vs tors. theta energy: -47.280
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: 8
=====================================
Write number: 270
Temperature: 1.000000
Total energy: -573.714665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.714665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.861669 (E_RNA)
where:
Base-Base interactions energy: -416.932
where: short stacking energy: -163.246
Base-Backbone interact. energy: -0.602
local terms energy: -156.327916
where:
bonds (distance) C4'-P energy: -27.010
bonds (distance) P-C4' energy: -25.540
flat angles C4'-P-C4' energy: -32.261
flat angles P-C4'-P energy: -22.902
tors. eta vs tors. theta energy: -48.615
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: 2
=====================================
Write number: 270
Temperature: 1.050000
Total energy: -570.771819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.771819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.942409 (E_RNA)
where:
Base-Base interactions energy: -418.616
where: short stacking energy: -163.059
Base-Backbone interact. energy: -0.002
local terms energy: -152.324571
where:
bonds (distance) C4'-P energy: -22.655
bonds (distance) P-C4' energy: -26.478
flat angles C4'-P-C4' energy: -33.119
flat angles P-C4'-P energy: -22.473
tors. eta vs tors. theta energy: -47.600
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 270
Temperature: 1.100000
Total energy: -565.889662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.889662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.099910 (E_RNA)
where:
Base-Base interactions energy: -407.102
where: short stacking energy: -163.993
Base-Backbone interact. energy: -0.000
local terms energy: -158.997442
where:
bonds (distance) C4'-P energy: -24.043
bonds (distance) P-C4' energy: -28.443
flat angles C4'-P-C4' energy: -35.273
flat angles P-C4'-P energy: -23.860
tors. eta vs tors. theta energy: -47.379
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: 6, replica: 1
=====================================
Write number: 270
Temperature: 1.150000
Total energy: -561.183676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.183676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.219019 (E_RNA)
where:
Base-Base interactions energy: -406.892
where: short stacking energy: -163.568
Base-Backbone interact. energy: -0.138
local terms energy: -155.189106
where:
bonds (distance) C4'-P energy: -31.551
bonds (distance) P-C4' energy: -28.445
flat angles C4'-P-C4' energy: -26.741
flat angles P-C4'-P energy: -18.437
tors. eta vs tors. theta energy: -50.015
Dist. restrs. and SS energy: 1.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 270
Temperature: 1.200000
Total energy: -545.644070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.644070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.019312 (E_RNA)
where:
Base-Base interactions energy: -400.219
where: short stacking energy: -157.434
Base-Backbone interact. energy: -0.002
local terms energy: -145.798236
where:
bonds (distance) C4'-P energy: -21.672
bonds (distance) P-C4' energy: -23.807
flat angles C4'-P-C4' energy: -32.048
flat angles P-C4'-P energy: -22.669
tors. eta vs tors. theta energy: -45.603
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: 8, replica: 3
=====================================
Write number: 270
Temperature: 1.250000
Total energy: -526.455861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.455861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.676500 (E_RNA)
where:
Base-Base interactions energy: -387.342
where: short stacking energy: -148.566
Base-Backbone interact. energy: -0.193
local terms energy: -142.735450
where:
bonds (distance) C4'-P energy: -25.548
bonds (distance) P-C4' energy: -26.430
flat angles C4'-P-C4' energy: -29.138
flat angles P-C4'-P energy: -19.096
tors. eta vs tors. theta energy: -42.522
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.593 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 270
Temperature: 1.300000
Total energy: -528.542989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.542989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.784891 (E_RNA)
where:
Base-Base interactions energy: -385.840
where: short stacking energy: -144.150
Base-Backbone interact. energy: -0.110
local terms energy: -142.835000
where:
bonds (distance) C4'-P energy: -20.175
bonds (distance) P-C4' energy: -29.478
flat angles C4'-P-C4' energy: -26.588
flat angles P-C4'-P energy: -21.620
tors. eta vs tors. theta energy: -44.975
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: 10, replica: 10
=====================================
Write number: 270
Temperature: 1.350000
Total energy: -445.179098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.179098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.362643 (E_RNA)
where:
Base-Base interactions energy: -333.975
where: short stacking energy: -124.749
Base-Backbone interact. energy: 7.627
local terms energy: -120.014415
where:
bonds (distance) C4'-P energy: -21.400
bonds (distance) P-C4' energy: -27.393
flat angles C4'-P-C4' energy: -20.524
flat angles P-C4'-P energy: -15.805
tors. eta vs tors. theta energy: -34.892
Dist. restrs. and SS energy: 1.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 271
Temperature: 0.900000
Total energy: -594.897432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.897432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.060395 (E_RNA)
where:
Base-Base interactions energy: -431.794
where: short stacking energy: -173.489
Base-Backbone interact. energy: -0.154
local terms energy: -164.152125
where:
bonds (distance) C4'-P energy: -28.615
bonds (distance) P-C4' energy: -27.042
flat angles C4'-P-C4' energy: -34.979
flat angles P-C4'-P energy: -23.322
tors. eta vs tors. theta energy: -50.195
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.040 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 271
Temperature: 0.950000
Total energy: -583.054134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.054134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.150772 (E_RNA)
where:
Base-Base interactions energy: -417.038
where: short stacking energy: -168.998
Base-Backbone interact. energy: -0.054
local terms energy: -166.058553
where:
bonds (distance) C4'-P energy: -30.597
bonds (distance) P-C4' energy: -29.975
flat angles C4'-P-C4' energy: -32.947
flat angles P-C4'-P energy: -24.108
tors. eta vs tors. theta energy: -48.431
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 271
Temperature: 1.000000
Total energy: -575.031032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.031032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.269116 (E_RNA)
where:
Base-Base interactions energy: -423.003
where: short stacking energy: -174.024
Base-Backbone interact. energy: -0.617
local terms energy: -151.649365
where:
bonds (distance) C4'-P energy: -26.753
bonds (distance) P-C4' energy: -26.392
flat angles C4'-P-C4' energy: -29.558
flat angles P-C4'-P energy: -24.424
tors. eta vs tors. theta energy: -44.521
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: 2
=====================================
Write number: 271
Temperature: 1.050000
Total energy: -576.819950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.819950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.914658 (E_RNA)
where:
Base-Base interactions energy: -415.809
where: short stacking energy: -170.835
Base-Backbone interact. energy: -0.008
local terms energy: -161.097909
where:
bonds (distance) C4'-P energy: -23.333
bonds (distance) P-C4' energy: -27.558
flat angles C4'-P-C4' energy: -36.486
flat angles P-C4'-P energy: -25.264
tors. eta vs tors. theta energy: -48.457
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 271
Temperature: 1.100000
Total energy: -561.525541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.525541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.673214 (E_RNA)
where:
Base-Base interactions energy: -419.650
where: short stacking energy: -165.293
Base-Backbone interact. energy: -0.293
local terms energy: -141.730514
where:
bonds (distance) C4'-P energy: -25.410
bonds (distance) P-C4' energy: -22.120
flat angles C4'-P-C4' energy: -24.097
flat angles P-C4'-P energy: -22.235
tors. eta vs tors. theta energy: -47.867
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: 6, replica: 1
=====================================
Write number: 271
Temperature: 1.150000
Total energy: -562.707901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.707901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.056945 (E_RNA)
where:
Base-Base interactions energy: -409.047
where: short stacking energy: -165.958
Base-Backbone interact. energy: -0.001
local terms energy: -154.008702
where:
bonds (distance) C4'-P energy: -25.694
bonds (distance) P-C4' energy: -27.579
flat angles C4'-P-C4' energy: -33.149
flat angles P-C4'-P energy: -20.482
tors. eta vs tors. theta energy: -47.105
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 271
Temperature: 1.200000
Total energy: -535.701840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.701840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.793798 (E_RNA)
where:
Base-Base interactions energy: -400.434
where: short stacking energy: -157.573
Base-Backbone interact. energy: -0.018
local terms energy: -135.341198
where:
bonds (distance) C4'-P energy: -18.274
bonds (distance) P-C4' energy: -29.996
flat angles C4'-P-C4' energy: -27.926
flat angles P-C4'-P energy: -12.557
tors. eta vs tors. theta energy: -46.589
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: 8, replica: 6
=====================================
Write number: 271
Temperature: 1.250000
Total energy: -524.991545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.991545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.548713 (E_RNA)
where:
Base-Base interactions energy: -388.979
where: short stacking energy: -148.554
Base-Backbone interact. energy: -0.005
local terms energy: -137.612361
where:
bonds (distance) C4'-P energy: -25.673
bonds (distance) P-C4' energy: -21.205
flat angles C4'-P-C4' energy: -23.196
flat angles P-C4'-P energy: -25.088
tors. eta vs tors. theta energy: -42.451
Dist. restrs. and SS energy: 0.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.048 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 271
Temperature: 1.300000
Total energy: -529.364127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.364127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.687478 (E_RNA)
where:
Base-Base interactions energy: -390.332
where: short stacking energy: -148.556
Base-Backbone interact. energy: -0.005
local terms energy: -139.820332
where:
bonds (distance) C4'-P energy: -20.833
bonds (distance) P-C4' energy: -24.880
flat angles C4'-P-C4' energy: -28.720
flat angles P-C4'-P energy: -22.434
tors. eta vs tors. theta energy: -42.954
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 271
Temperature: 1.350000
Total energy: -464.745079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.745079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.061811 (E_RNA)
where:
Base-Base interactions energy: -338.242
where: short stacking energy: -120.142
Base-Backbone interact. energy: 0.764
local terms energy: -128.583717
where:
bonds (distance) C4'-P energy: -25.504
bonds (distance) P-C4' energy: -25.519
flat angles C4'-P-C4' energy: -30.829
flat angles P-C4'-P energy: -18.103
tors. eta vs tors. theta energy: -28.628
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: 1, replica: 8
=====================================
Write number: 272
Temperature: 0.900000
Total energy: -598.502713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.502713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.760111 (E_RNA)
where:
Base-Base interactions energy: -434.404
where: short stacking energy: -176.194
Base-Backbone interact. energy: -0.197
local terms energy: -164.159050
where:
bonds (distance) C4'-P energy: -24.180
bonds (distance) P-C4' energy: -29.237
flat angles C4'-P-C4' energy: -32.867
flat angles P-C4'-P energy: -27.456
tors. eta vs tors. theta energy: -50.420
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: 7
=====================================
Write number: 272
Temperature: 0.950000
Total energy: -586.826975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.826975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.003820 (E_RNA)
where:
Base-Base interactions energy: -427.337
where: short stacking energy: -177.511
Base-Backbone interact. energy: -0.158
local terms energy: -159.508682
where:
bonds (distance) C4'-P energy: -21.368
bonds (distance) P-C4' energy: -30.552
flat angles C4'-P-C4' energy: -31.813
flat angles P-C4'-P energy: -24.245
tors. eta vs tors. theta energy: -51.531
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 272
Temperature: 1.000000
Total energy: -580.716201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.716201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.865060 (E_RNA)
where:
Base-Base interactions energy: -414.699
where: short stacking energy: -164.524
Base-Backbone interact. energy: -0.002
local terms energy: -166.163927
where:
bonds (distance) C4'-P energy: -30.825
bonds (distance) P-C4' energy: -28.231
flat angles C4'-P-C4' energy: -28.880
flat angles P-C4'-P energy: -26.229
tors. eta vs tors. theta energy: -51.999
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: 4, replica: 2
=====================================
Write number: 272
Temperature: 1.050000
Total energy: -565.899244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.899244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.315103 (E_RNA)
where:
Base-Base interactions energy: -408.754
where: short stacking energy: -160.906
Base-Backbone interact. energy: -0.599
local terms energy: -157.065065
where:
bonds (distance) C4'-P energy: -24.889
bonds (distance) P-C4' energy: -24.662
flat angles C4'-P-C4' energy: -32.554
flat angles P-C4'-P energy: -25.799
tors. eta vs tors. theta energy: -49.161
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 272
Temperature: 1.100000
Total energy: -550.863810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.863810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.514393 (E_RNA)
where:
Base-Base interactions energy: -394.991
where: short stacking energy: -159.593
Base-Backbone interact. energy: -0.280
local terms energy: -156.242568
where:
bonds (distance) C4'-P energy: -25.472
bonds (distance) P-C4' energy: -33.546
flat angles C4'-P-C4' energy: -32.607
flat angles P-C4'-P energy: -18.609
tors. eta vs tors. theta energy: -46.008
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: 5
=====================================
Write number: 272
Temperature: 1.150000
Total energy: -556.230720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.230720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.802474 (E_RNA)
where:
Base-Base interactions energy: -399.987
where: short stacking energy: -156.934
Base-Backbone interact. energy: -0.002
local terms energy: -156.813205
where:
bonds (distance) C4'-P energy: -30.265
bonds (distance) P-C4' energy: -22.138
flat angles C4'-P-C4' energy: -31.119
flat angles P-C4'-P energy: -25.415
tors. eta vs tors. theta energy: -47.876
Dist. restrs. and SS energy: 0.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 272
Temperature: 1.200000
Total energy: -545.347680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.347680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.774356 (E_RNA)
where:
Base-Base interactions energy: -393.605
where: short stacking energy: -162.303
Base-Backbone interact. energy: -0.286
local terms energy: -152.728825
where:
bonds (distance) C4'-P energy: -28.719
bonds (distance) P-C4' energy: -25.063
flat angles C4'-P-C4' energy: -31.087
flat angles P-C4'-P energy: -22.843
tors. eta vs tors. theta energy: -45.017
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: 8, replica: 4
=====================================
Write number: 272
Temperature: 1.250000
Total energy: -547.909201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.909201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.381442 (E_RNA)
where:
Base-Base interactions energy: -407.374
where: short stacking energy: -159.408
Base-Backbone interact. energy: -0.018
local terms energy: -142.225651
where:
bonds (distance) C4'-P energy: -17.412
bonds (distance) P-C4' energy: -26.479
flat angles C4'-P-C4' energy: -28.765
flat angles P-C4'-P energy: -23.607
tors. eta vs tors. theta energy: -45.962
Dist. restrs. and SS energy: 0.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.236 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 272
Temperature: 1.300000
Total energy: -523.133576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.133576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.598481 (E_RNA)
where:
Base-Base interactions energy: -388.345
where: short stacking energy: -148.313
Base-Backbone interact. energy: -0.595
local terms energy: -134.658473
where:
bonds (distance) C4'-P energy: -24.968
bonds (distance) P-C4' energy: -24.640
flat angles C4'-P-C4' energy: -24.533
flat angles P-C4'-P energy: -15.042
tors. eta vs tors. theta energy: -45.476
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: 10, replica: 10
=====================================
Write number: 272
Temperature: 1.350000
Total energy: -445.062785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.062785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.628467 (E_RNA)
where:
Base-Base interactions energy: -330.615
where: short stacking energy: -122.431
Base-Backbone interact. energy: 1.162
local terms energy: -117.175732
where:
bonds (distance) C4'-P energy: -24.662
bonds (distance) P-C4' energy: -27.228
flat angles C4'-P-C4' energy: -21.301
flat angles P-C4'-P energy: -7.653
tors. eta vs tors. theta energy: -36.332
Dist. restrs. and SS energy: 1.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 273
Temperature: 0.900000
Total energy: -592.717107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.717107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.783423 (E_RNA)
where:
Base-Base interactions energy: -436.298
where: short stacking energy: -171.878
Base-Backbone interact. energy: -0.000
local terms energy: -156.485399
where:
bonds (distance) C4'-P energy: -29.240
bonds (distance) P-C4' energy: -23.408
flat angles C4'-P-C4' energy: -30.857
flat angles P-C4'-P energy: -22.404
tors. eta vs tors. theta energy: -50.577
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: 2, replica: 9
=====================================
Write number: 273
Temperature: 0.950000
Total energy: -589.337804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.337804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.597548 (E_RNA)
where:
Base-Base interactions energy: -432.391
where: short stacking energy: -175.180
Base-Backbone interact. energy: -0.001
local terms energy: -157.205429
where:
bonds (distance) C4'-P energy: -28.831
bonds (distance) P-C4' energy: -20.960
flat angles C4'-P-C4' energy: -34.428
flat angles P-C4'-P energy: -23.554
tors. eta vs tors. theta energy: -49.433
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: 7
=====================================
Write number: 273
Temperature: 1.000000
Total energy: -565.292555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.292555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.371472 (E_RNA)
where:
Base-Base interactions energy: -413.417
where: short stacking energy: -163.269
Base-Backbone interact. energy: -0.151
local terms energy: -151.803805
where:
bonds (distance) C4'-P energy: -23.611
bonds (distance) P-C4' energy: -22.010
flat angles C4'-P-C4' energy: -35.775
flat angles P-C4'-P energy: -23.777
tors. eta vs tors. theta energy: -46.630
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: 1
=====================================
Write number: 273
Temperature: 1.050000
Total energy: -563.391935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.391935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.478734 (E_RNA)
where:
Base-Base interactions energy: -410.864
where: short stacking energy: -160.474
Base-Backbone interact. energy: -0.289
local terms energy: -152.325685
where:
bonds (distance) C4'-P energy: -26.123
bonds (distance) P-C4' energy: -26.754
flat angles C4'-P-C4' energy: -26.702
flat angles P-C4'-P energy: -25.503
tors. eta vs tors. theta energy: -47.245
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: 5, replica: 2
=====================================
Write number: 273
Temperature: 1.100000
Total energy: -574.609011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.609011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.825446 (E_RNA)
where:
Base-Base interactions energy: -402.833
where: short stacking energy: -156.842
Base-Backbone interact. energy: -0.001
local terms energy: -171.992048
where:
bonds (distance) C4'-P energy: -28.006
bonds (distance) P-C4' energy: -34.029
flat angles C4'-P-C4' energy: -34.863
flat angles P-C4'-P energy: -25.967
tors. eta vs tors. theta energy: -49.126
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 273
Temperature: 1.150000
Total energy: -553.581718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.581718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.010582 (E_RNA)
where:
Base-Base interactions energy: -396.560
where: short stacking energy: -156.621
Base-Backbone interact. energy: -0.003
local terms energy: -157.448201
where:
bonds (distance) C4'-P energy: -27.501
bonds (distance) P-C4' energy: -28.787
flat angles C4'-P-C4' energy: -28.835
flat angles P-C4'-P energy: -26.514
tors. eta vs tors. theta energy: -45.811
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 273
Temperature: 1.200000
Total energy: -532.862650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.862650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.150302 (E_RNA)
where:
Base-Base interactions energy: -392.150
where: short stacking energy: -158.837
Base-Backbone interact. energy: -0.030
local terms energy: -142.893333
where:
bonds (distance) C4'-P energy: -22.936
bonds (distance) P-C4' energy: -24.543
flat angles C4'-P-C4' energy: -28.392
flat angles P-C4'-P energy: -22.902
tors. eta vs tors. theta energy: -44.122
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.923 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 273
Temperature: 1.250000
Total energy: -545.411030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.411030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.752078 (E_RNA)
where:
Base-Base interactions energy: -399.122
where: short stacking energy: -162.491
Base-Backbone interact. energy: -0.024
local terms energy: -147.222515
where:
bonds (distance) C4'-P energy: -21.055
bonds (distance) P-C4' energy: -24.800
flat angles C4'-P-C4' energy: -31.753
flat angles P-C4'-P energy: -22.769
tors. eta vs tors. theta energy: -46.844
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 273
Temperature: 1.300000
Total energy: -524.000203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.000203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.164181 (E_RNA)
where:
Base-Base interactions energy: -383.950
where: short stacking energy: -147.371
Base-Backbone interact. energy: -0.632
local terms energy: -139.581678
where:
bonds (distance) C4'-P energy: -27.074
bonds (distance) P-C4' energy: -25.758
flat angles C4'-P-C4' energy: -24.977
flat angles P-C4'-P energy: -17.080
tors. eta vs tors. theta energy: -44.692
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: 10
=====================================
Write number: 273
Temperature: 1.350000
Total energy: -438.695746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.695746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.756919 (E_RNA)
where:
Base-Base interactions energy: -330.293
where: short stacking energy: -122.407
Base-Backbone interact. energy: 1.309
local terms energy: -112.772922
where:
bonds (distance) C4'-P energy: -27.018
bonds (distance) P-C4' energy: -21.448
flat angles C4'-P-C4' energy: -18.060
flat angles P-C4'-P energy: -15.448
tors. eta vs tors. theta energy: -30.799
Dist. restrs. and SS energy: 3.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 274
Temperature: 0.900000
Total energy: -599.767185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.767185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.007918 (E_RNA)
where:
Base-Base interactions energy: -430.867
where: short stacking energy: -176.995
Base-Backbone interact. energy: -0.128
local terms energy: -169.013650
where:
bonds (distance) C4'-P energy: -25.441
bonds (distance) P-C4' energy: -31.437
flat angles C4'-P-C4' energy: -32.415
flat angles P-C4'-P energy: -28.994
tors. eta vs tors. theta energy: -50.727
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: 2, replica: 8
=====================================
Write number: 274
Temperature: 0.950000
Total energy: -583.769500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.769500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.273184 (E_RNA)
where:
Base-Base interactions energy: -419.434
where: short stacking energy: -174.371
Base-Backbone interact. energy: -0.001
local terms energy: -164.838346
where:
bonds (distance) C4'-P energy: -31.016
bonds (distance) P-C4' energy: -27.863
flat angles C4'-P-C4' energy: -30.036
flat angles P-C4'-P energy: -24.255
tors. eta vs tors. theta energy: -51.668
Dist. restrs. and SS energy: 0.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 274
Temperature: 1.000000
Total energy: -576.747799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.747799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.926334 (E_RNA)
where:
Base-Base interactions energy: -409.314
where: short stacking energy: -161.350
Base-Backbone interact. energy: -0.000
local terms energy: -167.612311
where:
bonds (distance) C4'-P energy: -26.948
bonds (distance) P-C4' energy: -31.488
flat angles C4'-P-C4' energy: -35.389
flat angles P-C4'-P energy: -24.771
tors. eta vs tors. theta energy: -49.016
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 274
Temperature: 1.050000
Total energy: -583.634212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.634212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.943992 (E_RNA)
where:
Base-Base interactions energy: -427.415
where: short stacking energy: -174.368
Base-Backbone interact. energy: -0.018
local terms energy: -156.511322
where:
bonds (distance) C4'-P energy: -25.050
bonds (distance) P-C4' energy: -26.052
flat angles C4'-P-C4' energy: -31.656
flat angles P-C4'-P energy: -25.359
tors. eta vs tors. theta energy: -48.394
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 274
Temperature: 1.100000
Total energy: -567.259173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.259173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.565730 (E_RNA)
where:
Base-Base interactions energy: -409.293
where: short stacking energy: -156.188
Base-Backbone interact. energy: -0.000
local terms energy: -158.272763
where:
bonds (distance) C4'-P energy: -29.621
bonds (distance) P-C4' energy: -29.759
flat angles C4'-P-C4' energy: -29.692
flat angles P-C4'-P energy: -22.579
tors. eta vs tors. theta energy: -46.622
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: 2
=====================================
Write number: 274
Temperature: 1.150000
Total energy: -542.188067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.188067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.703319 (E_RNA)
where:
Base-Base interactions energy: -398.196
where: short stacking energy: -156.399
Base-Backbone interact. energy: -0.209
local terms energy: -145.421940
where:
bonds (distance) C4'-P energy: -29.088
bonds (distance) P-C4' energy: -21.355
flat angles C4'-P-C4' energy: -31.715
flat angles P-C4'-P energy: -21.880
tors. eta vs tors. theta energy: -41.384
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.124 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 274
Temperature: 1.200000
Total energy: -566.204895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.204895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.831962 (E_RNA)
where:
Base-Base interactions energy: -401.986
where: short stacking energy: -165.586
Base-Backbone interact. energy: -0.002
local terms energy: -165.509508
where:
bonds (distance) C4'-P energy: -30.349
bonds (distance) P-C4' energy: -26.139
flat angles C4'-P-C4' energy: -32.644
flat angles P-C4'-P energy: -26.297
tors. eta vs tors. theta energy: -50.080
Dist. restrs. and SS energy: 0.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.666 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 274
Temperature: 1.250000
Total energy: -524.450549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.450549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.505832 (E_RNA)
where:
Base-Base interactions energy: -387.382
where: short stacking energy: -149.552
Base-Backbone interact. energy: -0.010
local terms energy: -137.114200
where:
bonds (distance) C4'-P energy: -25.327
bonds (distance) P-C4' energy: -27.155
flat angles C4'-P-C4' energy: -24.208
flat angles P-C4'-P energy: -16.137
tors. eta vs tors. theta energy: -44.288
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 274
Temperature: 1.300000
Total energy: -528.646227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.646227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.847264 (E_RNA)
where:
Base-Base interactions energy: -391.348
where: short stacking energy: -152.765
Base-Backbone interact. energy: -0.304
local terms energy: -138.080208
where:
bonds (distance) C4'-P energy: -20.380
bonds (distance) P-C4' energy: -18.100
flat angles C4'-P-C4' energy: -32.418
flat angles P-C4'-P energy: -23.198
tors. eta vs tors. theta energy: -43.984
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.885 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 274
Temperature: 1.350000
Total energy: -459.722287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.722287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.612249 (E_RNA)
where:
Base-Base interactions energy: -345.184
where: short stacking energy: -137.087
Base-Backbone interact. energy: 0.601
local terms energy: -118.029752
where:
bonds (distance) C4'-P energy: -21.015
bonds (distance) P-C4' energy: -23.104
flat angles C4'-P-C4' energy: -24.042
flat angles P-C4'-P energy: -14.422
tors. eta vs tors. theta energy: -35.448
Dist. restrs. and SS energy: 2.890 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 275
Temperature: 0.900000
Total energy: -594.007255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.007255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.047189 (E_RNA)
where:
Base-Base interactions energy: -430.199
where: short stacking energy: -171.612
Base-Backbone interact. energy: -0.068
local terms energy: -163.780452
where:
bonds (distance) C4'-P energy: -22.837
bonds (distance) P-C4' energy: -30.676
flat angles C4'-P-C4' energy: -34.180
flat angles P-C4'-P energy: -25.787
tors. eta vs tors. theta energy: -50.300
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: 275
Temperature: 0.950000
Total energy: -589.820411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.820411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.914642 (E_RNA)
where:
Base-Base interactions energy: -421.544
where: short stacking energy: -169.569
Base-Backbone interact. energy: -0.574
local terms energy: -167.796159
where:
bonds (distance) C4'-P energy: -22.939
bonds (distance) P-C4' energy: -29.710
flat angles C4'-P-C4' energy: -36.241
flat angles P-C4'-P energy: -28.954
tors. eta vs tors. theta energy: -49.952
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: 7
=====================================
Write number: 275
Temperature: 1.000000
Total energy: -581.187265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.187265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.495247 (E_RNA)
where:
Base-Base interactions energy: -417.420
where: short stacking energy: -173.631
Base-Backbone interact. energy: -0.159
local terms energy: -163.964048
where:
bonds (distance) C4'-P energy: -27.241
bonds (distance) P-C4' energy: -28.609
flat angles C4'-P-C4' energy: -33.013
flat angles P-C4'-P energy: -22.409
tors. eta vs tors. theta energy: -52.693
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 275
Temperature: 1.050000
Total energy: -573.971598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.971598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.253726 (E_RNA)
where:
Base-Base interactions energy: -412.795
where: short stacking energy: -168.813
Base-Backbone interact. energy: -0.168
local terms energy: -161.290450
where:
bonds (distance) C4'-P energy: -26.372
bonds (distance) P-C4' energy: -30.082
flat angles C4'-P-C4' energy: -33.623
flat angles P-C4'-P energy: -22.530
tors. eta vs tors. theta energy: -48.683
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 275
Temperature: 1.100000
Total energy: -561.794532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.794532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.940273 (E_RNA)
where:
Base-Base interactions energy: -409.167
where: short stacking energy: -162.953
Base-Backbone interact. energy: -1.240
local terms energy: -151.533141
where:
bonds (distance) C4'-P energy: -25.689
bonds (distance) P-C4' energy: -24.219
flat angles C4'-P-C4' energy: -34.734
flat angles P-C4'-P energy: -19.194
tors. eta vs tors. theta energy: -47.697
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 275
Temperature: 1.150000
Total energy: -550.046535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.046535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.369255 (E_RNA)
where:
Base-Base interactions energy: -408.177
where: short stacking energy: -162.496
Base-Backbone interact. energy: -0.005
local terms energy: -142.526207
where:
bonds (distance) C4'-P energy: -20.935
bonds (distance) P-C4' energy: -22.506
flat angles C4'-P-C4' energy: -30.775
flat angles P-C4'-P energy: -24.738
tors. eta vs tors. theta energy: -43.571
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 275
Temperature: 1.200000
Total energy: -552.933480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.933480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.238924 (E_RNA)
where:
Base-Base interactions energy: -399.281
where: short stacking energy: -160.182
Base-Backbone interact. energy: -0.620
local terms energy: -155.446168
where:
bonds (distance) C4'-P energy: -24.952
bonds (distance) P-C4' energy: -25.516
flat angles C4'-P-C4' energy: -30.622
flat angles P-C4'-P energy: -24.626
tors. eta vs tors. theta energy: -49.730
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.109 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 275
Temperature: 1.250000
Total energy: -537.160148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.160148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.292312 (E_RNA)
where:
Base-Base interactions energy: -393.158
where: short stacking energy: -151.206
Base-Backbone interact. energy: -0.043
local terms energy: -144.746774
where:
bonds (distance) C4'-P energy: -27.968
bonds (distance) P-C4' energy: -18.010
flat angles C4'-P-C4' energy: -32.324
flat angles P-C4'-P energy: -22.048
tors. eta vs tors. theta energy: -44.398
Dist. restrs. and SS energy: 0.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.655 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 275
Temperature: 1.300000
Total energy: -529.452280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.452280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.624532 (E_RNA)
where:
Base-Base interactions energy: -386.815
where: short stacking energy: -163.263
Base-Backbone interact. energy: -0.227
local terms energy: -142.582284
where:
bonds (distance) C4'-P energy: -17.523
bonds (distance) P-C4' energy: -22.460
flat angles C4'-P-C4' energy: -33.985
flat angles P-C4'-P energy: -19.810
tors. eta vs tors. theta energy: -48.805
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: 10, replica: 10
=====================================
Write number: 275
Temperature: 1.350000
Total energy: -435.481365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.481365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.413392 (E_RNA)
where:
Base-Base interactions energy: -324.030
where: short stacking energy: -114.049
Base-Backbone interact. energy: -0.020
local terms energy: -115.363382
where:
bonds (distance) C4'-P energy: -19.334
bonds (distance) P-C4' energy: -29.194
flat angles C4'-P-C4' energy: -21.883
flat angles P-C4'-P energy: -14.443
tors. eta vs tors. theta energy: -30.509
Dist. restrs. and SS energy: 3.932 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 276
Temperature: 0.900000
Total energy: -597.251783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.251783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.329481 (E_RNA)
where:
Base-Base interactions energy: -434.948
where: short stacking energy: -172.776
Base-Backbone interact. energy: -0.002
local terms energy: -162.378859
where:
bonds (distance) C4'-P energy: -23.217
bonds (distance) P-C4' energy: -32.102
flat angles C4'-P-C4' energy: -31.947
flat angles P-C4'-P energy: -23.967
tors. eta vs tors. theta energy: -51.145
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 276
Temperature: 0.950000
Total energy: -577.585018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.585018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.686992 (E_RNA)
where:
Base-Base interactions energy: -422.368
where: short stacking energy: -162.782
Base-Backbone interact. energy: -0.025
local terms energy: -155.293543
where:
bonds (distance) C4'-P energy: -23.609
bonds (distance) P-C4' energy: -26.091
flat angles C4'-P-C4' energy: -30.889
flat angles P-C4'-P energy: -27.482
tors. eta vs tors. theta energy: -47.222
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: 3, replica: 5
=====================================
Write number: 276
Temperature: 1.000000
Total energy: -567.571208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.571208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.231254 (E_RNA)
where:
Base-Base interactions energy: -407.834
where: short stacking energy: -171.107
Base-Backbone interact. energy: -0.043
local terms energy: -160.353935
where:
bonds (distance) C4'-P energy: -24.662
bonds (distance) P-C4' energy: -26.320
flat angles C4'-P-C4' energy: -34.577
flat angles P-C4'-P energy: -23.837
tors. eta vs tors. theta energy: -50.958
Dist. restrs. and SS energy: 0.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 276
Temperature: 1.050000
Total energy: -573.532637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.532637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.716834 (E_RNA)
where:
Base-Base interactions energy: -429.714
where: short stacking energy: -170.764
Base-Backbone interact. energy: -0.238
local terms energy: -146.177942
where:
bonds (distance) C4'-P energy: -22.681
bonds (distance) P-C4' energy: -27.064
flat angles C4'-P-C4' energy: -31.872
flat angles P-C4'-P energy: -16.100
tors. eta vs tors. theta energy: -48.461
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.414 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 276
Temperature: 1.100000
Total energy: -564.294757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.294757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.683033 (E_RNA)
where:
Base-Base interactions energy: -413.897
where: short stacking energy: -167.149
Base-Backbone interact. energy: -0.001
local terms energy: -150.785644
where:
bonds (distance) C4'-P energy: -20.555
bonds (distance) P-C4' energy: -24.835
flat angles C4'-P-C4' energy: -34.340
flat angles P-C4'-P energy: -21.024
tors. eta vs tors. theta energy: -50.032
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 276
Temperature: 1.150000
Total energy: -553.028362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.028362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.046275 (E_RNA)
where:
Base-Base interactions energy: -404.336
where: short stacking energy: -156.519
Base-Backbone interact. energy: -1.355
local terms energy: -147.355196
where:
bonds (distance) C4'-P energy: -23.814
bonds (distance) P-C4' energy: -27.554
flat angles C4'-P-C4' energy: -29.290
flat angles P-C4'-P energy: -22.115
tors. eta vs tors. theta energy: -44.582
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 276
Temperature: 1.200000
Total energy: -550.857770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.857770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.494337 (E_RNA)
where:
Base-Base interactions energy: -403.224
where: short stacking energy: -160.342
Base-Backbone interact. energy: -0.170
local terms energy: -148.327836
where:
bonds (distance) C4'-P energy: -21.477
bonds (distance) P-C4' energy: -22.531
flat angles C4'-P-C4' energy: -32.959
flat angles P-C4'-P energy: -24.080
tors. eta vs tors. theta energy: -47.281
Dist. restrs. and SS energy: 0.637 (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: 2
=====================================
Write number: 276
Temperature: 1.250000
Total energy: -539.333898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.333898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.825580 (E_RNA)
where:
Base-Base interactions energy: -403.750
where: short stacking energy: -160.749
Base-Backbone interact. energy: -0.084
local terms energy: -135.991174
where:
bonds (distance) C4'-P energy: -18.318
bonds (distance) P-C4' energy: -19.189
flat angles C4'-P-C4' energy: -31.317
flat angles P-C4'-P energy: -19.034
tors. eta vs tors. theta energy: -48.133
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: 6
=====================================
Write number: 276
Temperature: 1.300000
Total energy: -534.240133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.240133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.370780 (E_RNA)
where:
Base-Base interactions energy: -406.192
where: short stacking energy: -158.371
Base-Backbone interact. energy: -0.042
local terms energy: -128.136509
where:
bonds (distance) C4'-P energy: -17.160
bonds (distance) P-C4' energy: -17.855
flat angles C4'-P-C4' energy: -25.816
flat angles P-C4'-P energy: -25.130
tors. eta vs tors. theta energy: -42.176
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: 10, replica: 10
=====================================
Write number: 276
Temperature: 1.350000
Total energy: -462.466646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.466646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.417921 (E_RNA)
where:
Base-Base interactions energy: -341.464
where: short stacking energy: -127.349
Base-Backbone interact. energy: 1.579
local terms energy: -123.532986
where:
bonds (distance) C4'-P energy: -19.902
bonds (distance) P-C4' energy: -28.664
flat angles C4'-P-C4' energy: -31.093
flat angles P-C4'-P energy: -15.103
tors. eta vs tors. theta energy: -28.772
Dist. restrs. and SS energy: 0.951 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 277
Temperature: 0.900000
Total energy: -588.260534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.260534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.276129 (E_RNA)
where:
Base-Base interactions energy: -418.538
where: short stacking energy: -169.365
Base-Backbone interact. energy: -0.012
local terms energy: -169.725762
where:
bonds (distance) C4'-P energy: -31.555
bonds (distance) P-C4' energy: -31.482
flat angles C4'-P-C4' energy: -32.742
flat angles P-C4'-P energy: -24.727
tors. eta vs tors. theta energy: -49.219
Dist. restrs. and SS energy: 0.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 277
Temperature: 0.950000
Total energy: -591.005439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.005439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.143935 (E_RNA)
where:
Base-Base interactions energy: -435.073
where: short stacking energy: -176.963
Base-Backbone interact. energy: -0.590
local terms energy: -155.480772
where:
bonds (distance) C4'-P energy: -26.175
bonds (distance) P-C4' energy: -28.428
flat angles C4'-P-C4' energy: -31.215
flat angles P-C4'-P energy: -18.864
tors. eta vs tors. theta energy: -50.799
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 277
Temperature: 1.000000
Total energy: -575.634730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.634730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.117298 (E_RNA)
where:
Base-Base interactions energy: -420.464
where: short stacking energy: -165.562
Base-Backbone interact. energy: -0.617
local terms energy: -155.035862
where:
bonds (distance) C4'-P energy: -25.039
bonds (distance) P-C4' energy: -25.333
flat angles C4'-P-C4' energy: -33.162
flat angles P-C4'-P energy: -22.416
tors. eta vs tors. theta energy: -49.085
Dist. restrs. and SS energy: 0.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 277
Temperature: 1.050000
Total energy: -569.403940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.403940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.520268 (E_RNA)
where:
Base-Base interactions energy: -412.563
where: short stacking energy: -165.462
Base-Backbone interact. energy: -0.001
local terms energy: -158.036329
where:
bonds (distance) C4'-P energy: -27.927
bonds (distance) P-C4' energy: -25.958
flat angles C4'-P-C4' energy: -33.559
flat angles P-C4'-P energy: -23.804
tors. eta vs tors. theta energy: -46.788
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.080 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 277
Temperature: 1.100000
Total energy: -560.034949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.034949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.397099 (E_RNA)
where:
Base-Base interactions energy: -403.180
where: short stacking energy: -162.256
Base-Backbone interact. energy: 0.931
local terms energy: -158.175274
where:
bonds (distance) C4'-P energy: -28.781
bonds (distance) P-C4' energy: -24.366
flat angles C4'-P-C4' energy: -34.201
flat angles P-C4'-P energy: -22.608
tors. eta vs tors. theta energy: -48.220
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 277
Temperature: 1.150000
Total energy: -555.301483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.301483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.959490 (E_RNA)
where:
Base-Base interactions energy: -406.749
where: short stacking energy: -163.095
Base-Backbone interact. energy: -0.017
local terms energy: -149.194053
where:
bonds (distance) C4'-P energy: -24.720
bonds (distance) P-C4' energy: -31.436
flat angles C4'-P-C4' energy: -29.053
flat angles P-C4'-P energy: -15.634
tors. eta vs tors. theta energy: -48.350
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: 7, replica: 3
=====================================
Write number: 277
Temperature: 1.200000
Total energy: -549.636432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.636432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.178704 (E_RNA)
where:
Base-Base interactions energy: -389.792
where: short stacking energy: -158.708
Base-Backbone interact. energy: -0.103
local terms energy: -160.660859
where:
bonds (distance) C4'-P energy: -29.613
bonds (distance) P-C4' energy: -31.330
flat angles C4'-P-C4' energy: -31.928
flat angles P-C4'-P energy: -19.485
tors. eta vs tors. theta energy: -48.305
Dist. restrs. and SS energy: 0.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 277
Temperature: 1.250000
Total energy: -520.407591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.407591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.709513 (E_RNA)
where:
Base-Base interactions energy: -389.489
where: short stacking energy: -151.097
Base-Backbone interact. energy: -0.010
local terms energy: -132.216022
where:
bonds (distance) C4'-P energy: -15.715
bonds (distance) P-C4' energy: -18.794
flat angles C4'-P-C4' energy: -32.298
flat angles P-C4'-P energy: -19.480
tors. eta vs tors. theta energy: -45.929
Dist. restrs. and SS energy: 0.302 (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: 277
Temperature: 1.300000
Total energy: -532.016030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.016030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.433431 (E_RNA)
where:
Base-Base interactions energy: -391.357
where: short stacking energy: -155.769
Base-Backbone interact. energy: -0.174
local terms energy: -140.902860
where:
bonds (distance) C4'-P energy: -26.159
bonds (distance) P-C4' energy: -23.170
flat angles C4'-P-C4' energy: -27.785
flat angles P-C4'-P energy: -16.141
tors. eta vs tors. theta energy: -47.647
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: 10, replica: 10
=====================================
Write number: 277
Temperature: 1.350000
Total energy: -427.001482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.001482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.287394 (E_RNA)
where:
Base-Base interactions energy: -306.840
where: short stacking energy: -109.128
Base-Backbone interact. energy: -0.020
local terms energy: -122.427332
where:
bonds (distance) C4'-P energy: -29.281
bonds (distance) P-C4' energy: -21.539
flat angles C4'-P-C4' energy: -22.027
flat angles P-C4'-P energy: -16.881
tors. eta vs tors. theta energy: -32.700
Dist. restrs. and SS energy: 2.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 278
Temperature: 0.900000
Total energy: -590.575835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.575835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.851283 (E_RNA)
where:
Base-Base interactions energy: -431.026
where: short stacking energy: -172.020
Base-Backbone interact. energy: -0.003
local terms energy: -159.821815
where:
bonds (distance) C4'-P energy: -25.398
bonds (distance) P-C4' energy: -27.999
flat angles C4'-P-C4' energy: -33.959
flat angles P-C4'-P energy: -22.519
tors. eta vs tors. theta energy: -49.947
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 278
Temperature: 0.950000
Total energy: -594.055622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.055622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.349878 (E_RNA)
where:
Base-Base interactions energy: -432.589
where: short stacking energy: -178.188
Base-Backbone interact. energy: -0.004
local terms energy: -161.757531
where:
bonds (distance) C4'-P energy: -22.968
bonds (distance) P-C4' energy: -27.039
flat angles C4'-P-C4' energy: -35.188
flat angles P-C4'-P energy: -26.277
tors. eta vs tors. theta energy: -50.286
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 278
Temperature: 1.000000
Total energy: -572.958806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.958806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.176566 (E_RNA)
where:
Base-Base interactions energy: -419.087
where: short stacking energy: -173.147
Base-Backbone interact. energy: -0.067
local terms energy: -154.022509
where:
bonds (distance) C4'-P energy: -27.416
bonds (distance) P-C4' energy: -25.020
flat angles C4'-P-C4' energy: -28.629
flat angles P-C4'-P energy: -24.979
tors. eta vs tors. theta energy: -47.977
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: 9
=====================================
Write number: 278
Temperature: 1.050000
Total energy: -567.739891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.739891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.354516 (E_RNA)
where:
Base-Base interactions energy: -411.046
where: short stacking energy: -165.439
Base-Backbone interact. energy: -0.009
local terms energy: -157.299936
where:
bonds (distance) C4'-P energy: -20.227
bonds (distance) P-C4' energy: -28.772
flat angles C4'-P-C4' energy: -33.825
flat angles P-C4'-P energy: -25.346
tors. eta vs tors. theta energy: -49.130
Dist. restrs. and SS energy: 0.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 278
Temperature: 1.100000
Total energy: -559.815109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.815109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.051711 (E_RNA)
where:
Base-Base interactions energy: -408.349
where: short stacking energy: -164.685
Base-Backbone interact. energy: -0.495
local terms energy: -151.207687
where:
bonds (distance) C4'-P energy: -24.637
bonds (distance) P-C4' energy: -32.674
flat angles C4'-P-C4' energy: -24.518
flat angles P-C4'-P energy: -20.847
tors. eta vs tors. theta energy: -48.532
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 278
Temperature: 1.150000
Total energy: -549.679912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.679912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.124186 (E_RNA)
where:
Base-Base interactions energy: -394.860
where: short stacking energy: -158.475
Base-Backbone interact. energy: -0.757
local terms energy: -154.882920
where:
bonds (distance) C4'-P energy: -25.671
bonds (distance) P-C4' energy: -27.307
flat angles C4'-P-C4' energy: -32.638
flat angles P-C4'-P energy: -23.542
tors. eta vs tors. theta energy: -45.724
Dist. restrs. and SS energy: 0.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 278
Temperature: 1.200000
Total energy: -554.658042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.658042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.315019 (E_RNA)
where:
Base-Base interactions energy: -404.569
where: short stacking energy: -162.795
Base-Backbone interact. energy: -0.004
local terms energy: -150.741994
where:
bonds (distance) C4'-P energy: -23.234
bonds (distance) P-C4' energy: -24.978
flat angles C4'-P-C4' energy: -31.369
flat angles P-C4'-P energy: -24.009
tors. eta vs tors. theta energy: -47.152
Dist. restrs. and SS energy: 0.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 278
Temperature: 1.250000
Total energy: -525.322254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.322254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.648922 (E_RNA)
where:
Base-Base interactions energy: -385.353
where: short stacking energy: -154.701
Base-Backbone interact. energy: -0.006
local terms energy: -140.289869
where:
bonds (distance) C4'-P energy: -23.596
bonds (distance) P-C4' energy: -23.802
flat angles C4'-P-C4' energy: -26.301
flat angles P-C4'-P energy: -21.092
tors. eta vs tors. theta energy: -45.498
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 278
Temperature: 1.300000
Total energy: -533.322856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.322856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.570571 (E_RNA)
where:
Base-Base interactions energy: -390.888
where: short stacking energy: -155.502
Base-Backbone interact. energy: -0.488
local terms energy: -143.195250
where:
bonds (distance) C4'-P energy: -24.711
bonds (distance) P-C4' energy: -20.629
flat angles C4'-P-C4' energy: -31.884
flat angles P-C4'-P energy: -21.410
tors. eta vs tors. theta energy: -44.561
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: 10, replica: 10
=====================================
Write number: 278
Temperature: 1.350000
Total energy: -440.014067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.014067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.871328 (E_RNA)
where:
Base-Base interactions energy: -326.075
where: short stacking energy: -122.152
Base-Backbone interact. energy: 2.115
local terms energy: -116.910565
where:
bonds (distance) C4'-P energy: -16.461
bonds (distance) P-C4' energy: -22.015
flat angles C4'-P-C4' energy: -27.723
flat angles P-C4'-P energy: -19.039
tors. eta vs tors. theta energy: -31.672
Dist. restrs. and SS energy: 0.857 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 279
Temperature: 0.900000
Total energy: -588.855268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.855268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.038570 (E_RNA)
where:
Base-Base interactions energy: -423.370
where: short stacking energy: -172.629
Base-Backbone interact. energy: -0.010
local terms energy: -165.658462
where:
bonds (distance) C4'-P energy: -23.121
bonds (distance) P-C4' energy: -33.034
flat angles C4'-P-C4' energy: -30.464
flat angles P-C4'-P energy: -27.470
tors. eta vs tors. theta energy: -51.569
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: 279
Temperature: 0.950000
Total energy: -597.151858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.151858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.334081 (E_RNA)
where:
Base-Base interactions energy: -431.242
where: short stacking energy: -173.631
Base-Backbone interact. energy: -0.003
local terms energy: -166.088794
where:
bonds (distance) C4'-P energy: -32.441
bonds (distance) P-C4' energy: -26.118
flat angles C4'-P-C4' energy: -35.049
flat angles P-C4'-P energy: -20.869
tors. eta vs tors. theta energy: -51.612
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: 8
=====================================
Write number: 279
Temperature: 1.000000
Total energy: -590.639240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.639240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.783961 (E_RNA)
where:
Base-Base interactions energy: -428.485
where: short stacking energy: -175.731
Base-Backbone interact. energy: -0.001
local terms energy: -162.297656
where:
bonds (distance) C4'-P energy: -23.670
bonds (distance) P-C4' energy: -30.830
flat angles C4'-P-C4' energy: -31.350
flat angles P-C4'-P energy: -26.588
tors. eta vs tors. theta energy: -49.860
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 279
Temperature: 1.050000
Total energy: -572.169148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.169148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.253936 (E_RNA)
where:
Base-Base interactions energy: -416.978
where: short stacking energy: -165.628
Base-Backbone interact. energy: -0.000
local terms energy: -155.275959
where:
bonds (distance) C4'-P energy: -28.251
bonds (distance) P-C4' energy: -27.609
flat angles C4'-P-C4' energy: -30.718
flat angles P-C4'-P energy: -24.154
tors. eta vs tors. theta energy: -44.544
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: 5, replica: 1
=====================================
Write number: 279
Temperature: 1.100000
Total energy: -564.470366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.470366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.524556 (E_RNA)
where:
Base-Base interactions energy: -413.209
where: short stacking energy: -164.629
Base-Backbone interact. energy: -0.001
local terms energy: -151.314781
where:
bonds (distance) C4'-P energy: -26.205
bonds (distance) P-C4' energy: -25.954
flat angles C4'-P-C4' energy: -30.778
flat angles P-C4'-P energy: -20.470
tors. eta vs tors. theta energy: -47.908
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 279
Temperature: 1.150000
Total energy: -545.557374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.557374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.742330 (E_RNA)
where:
Base-Base interactions energy: -403.714
where: short stacking energy: -157.653
Base-Backbone interact. energy: -0.126
local terms energy: -146.065003
where:
bonds (distance) C4'-P energy: -19.379
bonds (distance) P-C4' energy: -27.306
flat angles C4'-P-C4' energy: -31.454
flat angles P-C4'-P energy: -22.617
tors. eta vs tors. theta energy: -45.309
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.162 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 279
Temperature: 1.200000
Total energy: -543.819674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.819674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.046559 (E_RNA)
where:
Base-Base interactions energy: -410.060
where: short stacking energy: -166.007
Base-Backbone interact. energy: 1.585
local terms energy: -135.571334
where:
bonds (distance) C4'-P energy: -14.498
bonds (distance) P-C4' energy: -24.311
flat angles C4'-P-C4' energy: -28.164
flat angles P-C4'-P energy: -23.379
tors. eta vs tors. theta energy: -45.220
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: 8, replica: 6
=====================================
Write number: 279
Temperature: 1.250000
Total energy: -528.140283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.140283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.836681 (E_RNA)
where:
Base-Base interactions energy: -388.545
where: short stacking energy: -154.073
Base-Backbone interact. energy: -0.621
local terms energy: -140.149389
where:
bonds (distance) C4'-P energy: -25.329
bonds (distance) P-C4' energy: -23.141
flat angles C4'-P-C4' energy: -29.402
flat angles P-C4'-P energy: -17.998
tors. eta vs tors. theta energy: -44.279
Dist. restrs. and SS energy: 0.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 279
Temperature: 1.300000
Total energy: -522.121816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.121816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.606278 (E_RNA)
where:
Base-Base interactions energy: -391.092
where: short stacking energy: -151.450
Base-Backbone interact. energy: -0.311
local terms energy: -131.203357
where:
bonds (distance) C4'-P energy: -18.492
bonds (distance) P-C4' energy: -22.690
flat angles C4'-P-C4' energy: -28.826
flat angles P-C4'-P energy: -17.160
tors. eta vs tors. theta energy: -44.035
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: 10, replica: 10
=====================================
Write number: 279
Temperature: 1.350000
Total energy: -441.163791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.163791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.372883 (E_RNA)
where:
Base-Base interactions energy: -316.549
where: short stacking energy: -116.500
Base-Backbone interact. energy: -0.420
local terms energy: -126.404570
where:
bonds (distance) C4'-P energy: -21.772
bonds (distance) P-C4' energy: -28.083
flat angles C4'-P-C4' energy: -22.477
flat angles P-C4'-P energy: -19.918
tors. eta vs tors. theta energy: -34.155
Dist. restrs. and SS energy: 2.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 280
Temperature: 0.900000
Total energy: -591.811595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.811595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.087900 (E_RNA)
where:
Base-Base interactions energy: -425.493
where: short stacking energy: -168.513
Base-Backbone interact. energy: -0.614
local terms energy: -165.980591
where:
bonds (distance) C4'-P energy: -29.642
bonds (distance) P-C4' energy: -27.164
flat angles C4'-P-C4' energy: -32.035
flat angles P-C4'-P energy: -29.085
tors. eta vs tors. theta energy: -48.053
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 280
Temperature: 0.950000
Total energy: -584.016320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.016320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.231663 (E_RNA)
where:
Base-Base interactions energy: -424.486
where: short stacking energy: -166.218
Base-Backbone interact. energy: -0.280
local terms energy: -159.466351
where:
bonds (distance) C4'-P energy: -20.877
bonds (distance) P-C4' energy: -28.346
flat angles C4'-P-C4' energy: -32.091
flat angles P-C4'-P energy: -27.282
tors. eta vs tors. theta energy: -50.870
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: 3, replica: 8
=====================================
Write number: 280
Temperature: 1.000000
Total energy: -571.318688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.318688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.396027 (E_RNA)
where:
Base-Base interactions energy: -416.134
where: short stacking energy: -164.394
Base-Backbone interact. energy: -0.213
local terms energy: -155.048788
where:
bonds (distance) C4'-P energy: -28.387
bonds (distance) P-C4' energy: -26.538
flat angles C4'-P-C4' energy: -30.768
flat angles P-C4'-P energy: -21.173
tors. eta vs tors. theta energy: -48.183
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: 4, replica: 9
=====================================
Write number: 280
Temperature: 1.050000
Total energy: -571.374836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.374836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.455562 (E_RNA)
where:
Base-Base interactions energy: -421.218
where: short stacking energy: -166.551
Base-Backbone interact. energy: -0.216
local terms energy: -150.021276
where:
bonds (distance) C4'-P energy: -29.392
bonds (distance) P-C4' energy: -28.228
flat angles C4'-P-C4' energy: -26.281
flat angles P-C4'-P energy: -18.085
tors. eta vs tors. theta energy: -48.035
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: 5, replica: 7
=====================================
Write number: 280
Temperature: 1.100000
Total energy: -569.722235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.722235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.154900 (E_RNA)
where:
Base-Base interactions energy: -415.898
where: short stacking energy: -167.283
Base-Backbone interact. energy: -0.002
local terms energy: -155.548590
where:
bonds (distance) C4'-P energy: -20.480
bonds (distance) P-C4' energy: -32.254
flat angles C4'-P-C4' energy: -29.731
flat angles P-C4'-P energy: -23.165
tors. eta vs tors. theta energy: -49.918
Dist. restrs. and SS energy: 0.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.294 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 280
Temperature: 1.150000
Total energy: -568.827177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.827177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.295076 (E_RNA)
where:
Base-Base interactions energy: -405.964
where: short stacking energy: -164.809
Base-Backbone interact. energy: -0.122
local terms energy: -163.208907
where:
bonds (distance) C4'-P energy: -28.364
bonds (distance) P-C4' energy: -32.034
flat angles C4'-P-C4' energy: -30.957
flat angles P-C4'-P energy: -25.218
tors. eta vs tors. theta energy: -46.636
Dist. restrs. and SS energy: 0.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 280
Temperature: 1.200000
Total energy: -528.446371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.446371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.887483 (E_RNA)
where:
Base-Base interactions energy: -394.282
where: short stacking energy: -152.801
Base-Backbone interact. energy: -0.051
local terms energy: -134.554145
where:
bonds (distance) C4'-P energy: -25.846
bonds (distance) P-C4' energy: -27.807
flat angles C4'-P-C4' energy: -24.915
flat angles P-C4'-P energy: -14.699
tors. eta vs tors. theta energy: -41.287
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 280
Temperature: 1.250000
Total energy: -520.457377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.457377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.860462 (E_RNA)
where:
Base-Base interactions energy: -393.647
where: short stacking energy: -161.709
Base-Backbone interact. energy: -0.120
local terms energy: -128.093273
where:
bonds (distance) C4'-P energy: -20.955
bonds (distance) P-C4' energy: -17.508
flat angles C4'-P-C4' energy: -28.562
flat angles P-C4'-P energy: -18.337
tors. eta vs tors. theta energy: -42.731
Dist. restrs. and SS energy: 1.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 280
Temperature: 1.300000
Total energy: -528.125617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.125617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.283874 (E_RNA)
where:
Base-Base interactions energy: -387.688
where: short stacking energy: -152.588
Base-Backbone interact. energy: -0.004
local terms energy: -140.811883
where:
bonds (distance) C4'-P energy: -27.038
bonds (distance) P-C4' energy: -15.684
flat angles C4'-P-C4' energy: -31.171
flat angles P-C4'-P energy: -18.567
tors. eta vs tors. theta energy: -48.352
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 280
Temperature: 1.350000
Total energy: -468.577166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.577166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.496668 (E_RNA)
where:
Base-Base interactions energy: -346.730
where: short stacking energy: -131.431
Base-Backbone interact. energy: -0.055
local terms energy: -124.711621
where:
bonds (distance) C4'-P energy: -21.843
bonds (distance) P-C4' energy: -28.660
flat angles C4'-P-C4' energy: -28.617
flat angles P-C4'-P energy: -13.748
tors. eta vs tors. theta energy: -31.843
Dist. restrs. and SS energy: 2.920 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 281
Temperature: 0.900000
Total energy: -591.558797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.558797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.871809 (E_RNA)
where:
Base-Base interactions energy: -430.569
where: short stacking energy: -172.768
Base-Backbone interact. energy: -0.244
local terms energy: -162.097467
where:
bonds (distance) C4'-P energy: -22.504
bonds (distance) P-C4' energy: -31.562
flat angles C4'-P-C4' energy: -34.410
flat angles P-C4'-P energy: -24.107
tors. eta vs tors. theta energy: -49.515
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.039 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 281
Temperature: 0.950000
Total energy: -576.975195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.975195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.088100 (E_RNA)
where:
Base-Base interactions energy: -425.446
where: short stacking energy: -170.475
Base-Backbone interact. energy: -0.231
local terms energy: -152.730350
where:
bonds (distance) C4'-P energy: -25.256
bonds (distance) P-C4' energy: -24.977
flat angles C4'-P-C4' energy: -31.924
flat angles P-C4'-P energy: -23.817
tors. eta vs tors. theta energy: -46.757
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.319 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 281
Temperature: 1.000000
Total energy: -580.233657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.233657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.745802 (E_RNA)
where:
Base-Base interactions energy: -421.144
where: short stacking energy: -172.031
Base-Backbone interact. energy: -0.005
local terms energy: -159.596718
where:
bonds (distance) C4'-P energy: -27.706
bonds (distance) P-C4' energy: -32.676
flat angles C4'-P-C4' energy: -27.994
flat angles P-C4'-P energy: -20.674
tors. eta vs tors. theta energy: -50.548
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: 7
=====================================
Write number: 281
Temperature: 1.050000
Total energy: -559.538977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.538977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.820947 (E_RNA)
where:
Base-Base interactions energy: -414.955
where: short stacking energy: -163.957
Base-Backbone interact. energy: -0.588
local terms energy: -147.675794
where:
bonds (distance) C4'-P energy: -22.154
bonds (distance) P-C4' energy: -28.791
flat angles C4'-P-C4' energy: -29.142
flat angles P-C4'-P energy: -20.504
tors. eta vs tors. theta energy: -47.085
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.397 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 281
Temperature: 1.100000
Total energy: -553.678330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.678330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.821920 (E_RNA)
where:
Base-Base interactions energy: -405.958
where: short stacking energy: -156.241
Base-Backbone interact. energy: -0.002
local terms energy: -147.861627
where:
bonds (distance) C4'-P energy: -16.904
bonds (distance) P-C4' energy: -29.480
flat angles C4'-P-C4' energy: -33.158
flat angles P-C4'-P energy: -22.902
tors. eta vs tors. theta energy: -45.417
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 281
Temperature: 1.150000
Total energy: -539.955002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.955002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.062411 (E_RNA)
where:
Base-Base interactions energy: -402.562
where: short stacking energy: -158.061
Base-Backbone interact. energy: -0.005
local terms energy: -138.233574
where:
bonds (distance) C4'-P energy: -21.093
bonds (distance) P-C4' energy: -20.273
flat angles C4'-P-C4' energy: -29.744
flat angles P-C4'-P energy: -22.125
tors. eta vs tors. theta energy: -44.999
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.739 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 281
Temperature: 1.200000
Total energy: -547.689501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.689501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.987468 (E_RNA)
where:
Base-Base interactions energy: -392.462
where: short stacking energy: -150.820
Base-Backbone interact. energy: -0.025
local terms energy: -155.499792
where:
bonds (distance) C4'-P energy: -25.736
bonds (distance) P-C4' energy: -23.028
flat angles C4'-P-C4' energy: -33.690
flat angles P-C4'-P energy: -24.397
tors. eta vs tors. theta energy: -48.650
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: 8, replica: 3
=====================================
Write number: 281
Temperature: 1.250000
Total energy: -532.358559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.358559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.999272 (E_RNA)
where:
Base-Base interactions energy: -393.375
where: short stacking energy: -153.117
Base-Backbone interact. energy: 1.067
local terms energy: -140.690364
where:
bonds (distance) C4'-P energy: -24.447
bonds (distance) P-C4' energy: -19.519
flat angles C4'-P-C4' energy: -29.851
flat angles P-C4'-P energy: -21.503
tors. eta vs tors. theta energy: -45.370
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: 2
=====================================
Write number: 281
Temperature: 1.300000
Total energy: -534.755911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.755911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.248015 (E_RNA)
where:
Base-Base interactions energy: -387.877
where: short stacking energy: -157.305
Base-Backbone interact. energy: -0.008
local terms energy: -147.362384
where:
bonds (distance) C4'-P energy: -25.987
bonds (distance) P-C4' energy: -24.146
flat angles C4'-P-C4' energy: -29.645
flat angles P-C4'-P energy: -20.737
tors. eta vs tors. theta energy: -46.848
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: 10
=====================================
Write number: 281
Temperature: 1.350000
Total energy: -471.480276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.480276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.415835 (E_RNA)
where:
Base-Base interactions energy: -345.583
where: short stacking energy: -133.646
Base-Backbone interact. energy: -0.646
local terms energy: -126.186558
where:
bonds (distance) C4'-P energy: -24.049
bonds (distance) P-C4' energy: -17.721
flat angles C4'-P-C4' energy: -26.903
flat angles P-C4'-P energy: -20.874
tors. eta vs tors. theta energy: -36.639
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: 1, replica: 4
=====================================
Write number: 282
Temperature: 0.900000
Total energy: -592.167883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.167883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.317012 (E_RNA)
where:
Base-Base interactions energy: -429.730
where: short stacking energy: -170.915
Base-Backbone interact. energy: -0.001
local terms energy: -162.585596
where:
bonds (distance) C4'-P energy: -29.769
bonds (distance) P-C4' energy: -29.874
flat angles C4'-P-C4' energy: -33.700
flat angles P-C4'-P energy: -23.631
tors. eta vs tors. theta energy: -45.613
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 282
Temperature: 0.950000
Total energy: -586.736173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.736173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.962482 (E_RNA)
where:
Base-Base interactions energy: -422.195
where: short stacking energy: -170.978
Base-Backbone interact. energy: -0.068
local terms energy: -164.699515
where:
bonds (distance) C4'-P energy: -27.609
bonds (distance) P-C4' energy: -30.147
flat angles C4'-P-C4' energy: -31.940
flat angles P-C4'-P energy: -25.369
tors. eta vs tors. theta energy: -49.635
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 282
Temperature: 1.000000
Total energy: -567.226766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.226766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.586865 (E_RNA)
where:
Base-Base interactions energy: -408.842
where: short stacking energy: -163.075
Base-Backbone interact. energy: -0.001
local terms energy: -159.953737
where:
bonds (distance) C4'-P energy: -26.788
bonds (distance) P-C4' energy: -31.520
flat angles C4'-P-C4' energy: -31.394
flat angles P-C4'-P energy: -23.175
tors. eta vs tors. theta energy: -47.076
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.210 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 282
Temperature: 1.050000
Total energy: -557.553108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.553108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.677648 (E_RNA)
where:
Base-Base interactions energy: -409.220
where: short stacking energy: -158.447
Base-Backbone interact. energy: -0.258
local terms energy: -149.410867
where:
bonds (distance) C4'-P energy: -18.000
bonds (distance) P-C4' energy: -29.332
flat angles C4'-P-C4' energy: -33.540
flat angles P-C4'-P energy: -23.089
tors. eta vs tors. theta energy: -45.451
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.211 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 282
Temperature: 1.100000
Total energy: -558.693104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.693104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.923410 (E_RNA)
where:
Base-Base interactions energy: -412.490
where: short stacking energy: -161.269
Base-Backbone interact. energy: -0.156
local terms energy: -146.276533
where:
bonds (distance) C4'-P energy: -20.762
bonds (distance) P-C4' energy: -27.944
flat angles C4'-P-C4' energy: -28.518
flat angles P-C4'-P energy: -24.205
tors. eta vs tors. theta energy: -44.848
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: 6
=====================================
Write number: 282
Temperature: 1.150000
Total energy: -535.721877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.721877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.057551 (E_RNA)
where:
Base-Base interactions energy: -384.540
where: short stacking energy: -148.837
Base-Backbone interact. energy: 0.419
local terms energy: -154.053377
where:
bonds (distance) C4'-P energy: -27.428
bonds (distance) P-C4' energy: -28.155
flat angles C4'-P-C4' energy: -27.019
flat angles P-C4'-P energy: -24.223
tors. eta vs tors. theta energy: -47.228
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.117 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 282
Temperature: 1.200000
Total energy: -543.738674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.738674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.529438 (E_RNA)
where:
Base-Base interactions energy: -391.199
where: short stacking energy: -151.271
Base-Backbone interact. energy: -0.020
local terms energy: -153.310196
where:
bonds (distance) C4'-P energy: -32.470
bonds (distance) P-C4' energy: -21.533
flat angles C4'-P-C4' energy: -30.735
flat angles P-C4'-P energy: -21.845
tors. eta vs tors. theta energy: -46.727
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: 8, replica: 1
=====================================
Write number: 282
Temperature: 1.250000
Total energy: -549.636404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.636404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.893872 (E_RNA)
where:
Base-Base interactions energy: -398.025
where: short stacking energy: -160.064
Base-Backbone interact. energy: -0.003
local terms energy: -151.866072
where:
bonds (distance) C4'-P energy: -29.488
bonds (distance) P-C4' energy: -26.107
flat angles C4'-P-C4' energy: -29.618
flat angles P-C4'-P energy: -19.930
tors. eta vs tors. theta energy: -46.723
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: 9, replica: 2
=====================================
Write number: 282
Temperature: 1.300000
Total energy: -528.068247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.068247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.496901 (E_RNA)
where:
Base-Base interactions energy: -385.086
where: short stacking energy: -147.015
Base-Backbone interact. energy: -0.577
local terms energy: -142.833593
where:
bonds (distance) C4'-P energy: -17.509
bonds (distance) P-C4' energy: -29.861
flat angles C4'-P-C4' energy: -28.505
flat angles P-C4'-P energy: -23.043
tors. eta vs tors. theta energy: -43.915
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: 10
=====================================
Write number: 282
Temperature: 1.350000
Total energy: -475.754113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.754113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.329089 (E_RNA)
where:
Base-Base interactions energy: -354.040
where: short stacking energy: -131.023
Base-Backbone interact. energy: -0.044
local terms energy: -123.244387
where:
bonds (distance) C4'-P energy: -22.751
bonds (distance) P-C4' energy: -20.380
flat angles C4'-P-C4' energy: -26.442
flat angles P-C4'-P energy: -19.285
tors. eta vs tors. theta energy: -34.386
Dist. restrs. and SS energy: 1.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 283
Temperature: 0.900000
Total energy: -591.155918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.155918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.236905 (E_RNA)
where:
Base-Base interactions energy: -426.937
where: short stacking energy: -174.326
Base-Backbone interact. energy: -0.001
local terms energy: -164.299731
where:
bonds (distance) C4'-P energy: -27.555
bonds (distance) P-C4' energy: -29.318
flat angles C4'-P-C4' energy: -32.406
flat angles P-C4'-P energy: -24.957
tors. eta vs tors. theta energy: -50.064
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: 2, replica: 8
=====================================
Write number: 283
Temperature: 0.950000
Total energy: -583.445266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.445266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.655135 (E_RNA)
where:
Base-Base interactions energy: -426.575
where: short stacking energy: -171.702
Base-Backbone interact. energy: -0.005
local terms energy: -157.074776
where:
bonds (distance) C4'-P energy: -23.056
bonds (distance) P-C4' energy: -29.061
flat angles C4'-P-C4' energy: -30.772
flat angles P-C4'-P energy: -26.044
tors. eta vs tors. theta energy: -48.142
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: 5
=====================================
Write number: 283
Temperature: 1.000000
Total energy: -565.880893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.880893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.162702 (E_RNA)
where:
Base-Base interactions energy: -417.589
where: short stacking energy: -166.544
Base-Backbone interact. energy: -0.168
local terms energy: -148.405737
where:
bonds (distance) C4'-P energy: -18.419
bonds (distance) P-C4' energy: -28.080
flat angles C4'-P-C4' energy: -33.406
flat angles P-C4'-P energy: -21.985
tors. eta vs tors. theta energy: -46.517
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: 9
=====================================
Write number: 283
Temperature: 1.050000
Total energy: -570.378199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.378199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.501517 (E_RNA)
where:
Base-Base interactions energy: -416.457
where: short stacking energy: -162.615
Base-Backbone interact. energy: -0.001
local terms energy: -154.623703
where:
bonds (distance) C4'-P energy: -22.895
bonds (distance) P-C4' energy: -28.467
flat angles C4'-P-C4' energy: -30.629
flat angles P-C4'-P energy: -24.466
tors. eta vs tors. theta energy: -48.167
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 283
Temperature: 1.100000
Total energy: -563.448744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.448744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.494238 (E_RNA)
where:
Base-Base interactions energy: -414.338
where: short stacking energy: -160.590
Base-Backbone interact. energy: -0.005
local terms energy: -151.498758
where:
bonds (distance) C4'-P energy: -25.676
bonds (distance) P-C4' energy: -25.363
flat angles C4'-P-C4' energy: -30.334
flat angles P-C4'-P energy: -22.066
tors. eta vs tors. theta energy: -48.060
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.348 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 283
Temperature: 1.150000
Total energy: -542.496844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.496844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.514049 (E_RNA)
where:
Base-Base interactions energy: -400.649
where: short stacking energy: -154.114
Base-Backbone interact. energy: -0.157
local terms energy: -141.708426
where:
bonds (distance) C4'-P energy: -27.859
bonds (distance) P-C4' energy: -21.781
flat angles C4'-P-C4' energy: -24.594
flat angles P-C4'-P energy: -23.540
tors. eta vs tors. theta energy: -43.935
Dist. restrs. and SS energy: 0.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 283
Temperature: 1.200000
Total energy: -545.629996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.629996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.883101 (E_RNA)
where:
Base-Base interactions energy: -398.738
where: short stacking energy: -159.475
Base-Backbone interact. energy: -0.101
local terms energy: -147.043834
where:
bonds (distance) C4'-P energy: -22.037
bonds (distance) P-C4' energy: -25.620
flat angles C4'-P-C4' energy: -31.090
flat angles P-C4'-P energy: -19.418
tors. eta vs tors. theta energy: -48.879
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 283
Temperature: 1.250000
Total energy: -538.655584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.655584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.048333 (E_RNA)
where:
Base-Base interactions energy: -389.831
where: short stacking energy: -161.622
Base-Backbone interact. energy: -0.091
local terms energy: -149.127100
where:
bonds (distance) C4'-P energy: -27.093
bonds (distance) P-C4' energy: -29.182
flat angles C4'-P-C4' energy: -28.073
flat angles P-C4'-P energy: -17.017
tors. eta vs tors. theta energy: -47.762
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: 9, replica: 1
=====================================
Write number: 283
Temperature: 1.300000
Total energy: -539.209470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.209470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.776346 (E_RNA)
where:
Base-Base interactions energy: -397.749
where: short stacking energy: -158.409
Base-Backbone interact. energy: -0.036
local terms energy: -141.991143
where:
bonds (distance) C4'-P energy: -22.857
bonds (distance) P-C4' energy: -23.277
flat angles C4'-P-C4' energy: -30.283
flat angles P-C4'-P energy: -20.567
tors. eta vs tors. theta energy: -45.007
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: 10
=====================================
Write number: 283
Temperature: 1.350000
Total energy: -461.219420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.219420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.320997 (E_RNA)
where:
Base-Base interactions energy: -349.463
where: short stacking energy: -117.000
Base-Backbone interact. energy: -0.134
local terms energy: -111.723859
where:
bonds (distance) C4'-P energy: -26.925
bonds (distance) P-C4' energy: -17.017
flat angles C4'-P-C4' energy: -23.386
flat angles P-C4'-P energy: -17.145
tors. eta vs tors. theta energy: -27.251
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: 1, replica: 4
=====================================
Write number: 284
Temperature: 0.900000
Total energy: -586.536131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.536131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.861797 (E_RNA)
where:
Base-Base interactions energy: -429.121
where: short stacking energy: -172.349
Base-Backbone interact. energy: -0.004
local terms energy: -157.736913
where:
bonds (distance) C4'-P energy: -27.916
bonds (distance) P-C4' energy: -29.870
flat angles C4'-P-C4' energy: -29.589
flat angles P-C4'-P energy: -21.357
tors. eta vs tors. theta energy: -49.004
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: 8
=====================================
Write number: 284
Temperature: 0.950000
Total energy: -579.910604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.910604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.233253 (E_RNA)
where:
Base-Base interactions energy: -417.712
where: short stacking energy: -167.653
Base-Backbone interact. energy: -0.017
local terms energy: -162.503447
where:
bonds (distance) C4'-P energy: -29.509
bonds (distance) P-C4' energy: -28.002
flat angles C4'-P-C4' energy: -32.444
flat angles P-C4'-P energy: -23.259
tors. eta vs tors. theta energy: -49.290
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: 9
=====================================
Write number: 284
Temperature: 1.000000
Total energy: -580.328452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.328452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.561146 (E_RNA)
where:
Base-Base interactions energy: -419.564
where: short stacking energy: -169.609
Base-Backbone interact. energy: -0.012
local terms energy: -160.985428
where:
bonds (distance) C4'-P energy: -24.933
bonds (distance) P-C4' energy: -32.394
flat angles C4'-P-C4' energy: -31.468
flat angles P-C4'-P energy: -21.980
tors. eta vs tors. theta energy: -50.211
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 284
Temperature: 1.050000
Total energy: -561.259083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.259083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.458339 (E_RNA)
where:
Base-Base interactions energy: -404.304
where: short stacking energy: -158.753
Base-Backbone interact. energy: -0.159
local terms energy: -156.995547
where:
bonds (distance) C4'-P energy: -24.702
bonds (distance) P-C4' energy: -28.221
flat angles C4'-P-C4' energy: -32.769
flat angles P-C4'-P energy: -23.992
tors. eta vs tors. theta energy: -47.312
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 284
Temperature: 1.100000
Total energy: -568.763243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.763243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.097070 (E_RNA)
where:
Base-Base interactions energy: -415.340
where: short stacking energy: -164.300
Base-Backbone interact. energy: -0.177
local terms energy: -154.173665
where:
bonds (distance) C4'-P energy: -27.231
bonds (distance) P-C4' energy: -25.345
flat angles C4'-P-C4' energy: -30.503
flat angles P-C4'-P energy: -22.813
tors. eta vs tors. theta energy: -48.281
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 284
Temperature: 1.150000
Total energy: -555.094520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.094520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.288516 (E_RNA)
where:
Base-Base interactions energy: -408.663
where: short stacking energy: -163.083
Base-Backbone interact. energy: -0.001
local terms energy: -146.624928
where:
bonds (distance) C4'-P energy: -29.726
bonds (distance) P-C4' energy: -28.001
flat angles C4'-P-C4' energy: -29.533
flat angles P-C4'-P energy: -14.896
tors. eta vs tors. theta energy: -44.469
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 284
Temperature: 1.200000
Total energy: -543.808165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.808165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.955611 (E_RNA)
where:
Base-Base interactions energy: -404.463
where: short stacking energy: -151.864
Base-Backbone interact. energy: -0.009
local terms energy: -139.483377
where:
bonds (distance) C4'-P energy: -18.925
bonds (distance) P-C4' energy: -20.685
flat angles C4'-P-C4' energy: -30.008
flat angles P-C4'-P energy: -22.723
tors. eta vs tors. theta energy: -47.143
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: 2
=====================================
Write number: 284
Temperature: 1.250000
Total energy: -538.089747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.089747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.484431 (E_RNA)
where:
Base-Base interactions energy: -395.582
where: short stacking energy: -154.027
Base-Backbone interact. energy: -0.006
local terms energy: -142.896227
where:
bonds (distance) C4'-P energy: -21.364
bonds (distance) P-C4' energy: -21.280
flat angles C4'-P-C4' energy: -30.007
flat angles P-C4'-P energy: -22.190
tors. eta vs tors. theta energy: -48.055
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: 9, replica: 1
=====================================
Write number: 284
Temperature: 1.300000
Total energy: -530.459364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.459364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.512579 (E_RNA)
where:
Base-Base interactions energy: -391.146
where: short stacking energy: -153.850
Base-Backbone interact. energy: -0.010
local terms energy: -139.356583
where:
bonds (distance) C4'-P energy: -12.675
bonds (distance) P-C4' energy: -25.721
flat angles C4'-P-C4' energy: -31.543
flat angles P-C4'-P energy: -21.615
tors. eta vs tors. theta energy: -47.803
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 284
Temperature: 1.350000
Total energy: -449.755585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.755585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.115733 (E_RNA)
where:
Base-Base interactions energy: -335.448
where: short stacking energy: -120.939
Base-Backbone interact. energy: -0.284
local terms energy: -117.383196
where:
bonds (distance) C4'-P energy: -21.036
bonds (distance) P-C4' energy: -24.997
flat angles C4'-P-C4' energy: -25.369
flat angles P-C4'-P energy: -16.629
tors. eta vs tors. theta energy: -29.352
Dist. restrs. and SS energy: 3.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 285
Temperature: 0.900000
Total energy: -585.270875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.270875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.767118 (E_RNA)
where:
Base-Base interactions energy: -420.160
where: short stacking energy: -168.980
Base-Backbone interact. energy: -0.344
local terms energy: -165.263702
where:
bonds (distance) C4'-P energy: -26.942
bonds (distance) P-C4' energy: -32.077
flat angles C4'-P-C4' energy: -30.987
flat angles P-C4'-P energy: -24.645
tors. eta vs tors. theta energy: -50.613
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: 2, replica: 9
=====================================
Write number: 285
Temperature: 0.950000
Total energy: -587.732421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.732421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.954505 (E_RNA)
where:
Base-Base interactions energy: -431.691
where: short stacking energy: -172.366
Base-Backbone interact. energy: -0.000
local terms energy: -156.263320
where:
bonds (distance) C4'-P energy: -20.145
bonds (distance) P-C4' energy: -30.819
flat angles C4'-P-C4' energy: -32.994
flat angles P-C4'-P energy: -24.514
tors. eta vs tors. theta energy: -47.791
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: 285
Temperature: 1.000000
Total energy: -573.110356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.110356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.504104 (E_RNA)
where:
Base-Base interactions energy: -424.659
where: short stacking energy: -168.654
Base-Backbone interact. energy: -0.240
local terms energy: -148.604570
where:
bonds (distance) C4'-P energy: -30.915
bonds (distance) P-C4' energy: -24.000
flat angles C4'-P-C4' energy: -25.972
flat angles P-C4'-P energy: -22.248
tors. eta vs tors. theta energy: -45.469
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: 7
=====================================
Write number: 285
Temperature: 1.050000
Total energy: -564.962363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.962363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.451945 (E_RNA)
where:
Base-Base interactions energy: -410.365
where: short stacking energy: -168.712
Base-Backbone interact. energy: -0.042
local terms energy: -156.024183
where:
bonds (distance) C4'-P energy: -25.079
bonds (distance) P-C4' energy: -25.137
flat angles C4'-P-C4' energy: -33.671
flat angles P-C4'-P energy: -22.988
tors. eta vs tors. theta energy: -49.149
Dist. restrs. and SS energy: 0.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.979 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 285
Temperature: 1.100000
Total energy: -572.852393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.852393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.162677 (E_RNA)
where:
Base-Base interactions energy: -409.411
where: short stacking energy: -168.677
Base-Backbone interact. energy: -0.003
local terms energy: -163.749140
where:
bonds (distance) C4'-P energy: -26.549
bonds (distance) P-C4' energy: -28.498
flat angles C4'-P-C4' energy: -32.774
flat angles P-C4'-P energy: -23.833
tors. eta vs tors. theta energy: -52.095
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 285
Temperature: 1.150000
Total energy: -551.983131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.983131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.324496 (E_RNA)
where:
Base-Base interactions energy: -408.020
where: short stacking energy: -160.106
Base-Backbone interact. energy: -0.002
local terms energy: -144.302720
where:
bonds (distance) C4'-P energy: -21.168
bonds (distance) P-C4' energy: -27.257
flat angles C4'-P-C4' energy: -28.229
flat angles P-C4'-P energy: -18.899
tors. eta vs tors. theta energy: -48.749
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 285
Temperature: 1.200000
Total energy: -523.146438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.146438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.459988 (E_RNA)
where:
Base-Base interactions energy: -383.219
where: short stacking energy: -155.720
Base-Backbone interact. energy: -0.294
local terms energy: -139.946577
where:
bonds (distance) C4'-P energy: -18.023
bonds (distance) P-C4' energy: -23.326
flat angles C4'-P-C4' energy: -32.737
flat angles P-C4'-P energy: -18.922
tors. eta vs tors. theta energy: -46.939
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: 8, replica: 2
=====================================
Write number: 285
Temperature: 1.250000
Total energy: -527.299199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.299199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.789840 (E_RNA)
where:
Base-Base interactions energy: -381.205
where: short stacking energy: -151.980
Base-Backbone interact. energy: -0.394
local terms energy: -146.190699
where:
bonds (distance) C4'-P energy: -23.588
bonds (distance) P-C4' energy: -25.761
flat angles C4'-P-C4' energy: -29.362
flat angles P-C4'-P energy: -19.965
tors. eta vs tors. theta energy: -47.514
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: 9, replica: 1
=====================================
Write number: 285
Temperature: 1.300000
Total energy: -527.636960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.636960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.829517 (E_RNA)
where:
Base-Base interactions energy: -386.404
where: short stacking energy: -144.397
Base-Backbone interact. energy: -0.048
local terms energy: -141.378019
where:
bonds (distance) C4'-P energy: -21.925
bonds (distance) P-C4' energy: -28.028
flat angles C4'-P-C4' energy: -30.385
flat angles P-C4'-P energy: -20.432
tors. eta vs tors. theta energy: -40.607
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: 10, replica: 10
=====================================
Write number: 285
Temperature: 1.350000
Total energy: -461.603581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.603581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.281193 (E_RNA)
where:
Base-Base interactions energy: -347.040
where: short stacking energy: -128.893
Base-Backbone interact. energy: -0.871
local terms energy: -115.370026
where:
bonds (distance) C4'-P energy: -12.827
bonds (distance) P-C4' energy: -23.800
flat angles C4'-P-C4' energy: -25.367
flat angles P-C4'-P energy: -18.235
tors. eta vs tors. theta energy: -35.142
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: 4
=====================================
Write number: 286
Temperature: 0.900000
Total energy: -591.472413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.472413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.627000 (E_RNA)
where:
Base-Base interactions energy: -429.837
where: short stacking energy: -167.363
Base-Backbone interact. energy: 0.018
local terms energy: -161.808179
where:
bonds (distance) C4'-P energy: -28.113
bonds (distance) P-C4' energy: -31.386
flat angles C4'-P-C4' energy: -30.873
flat angles P-C4'-P energy: -20.779
tors. eta vs tors. theta energy: -50.657
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: 9
=====================================
Write number: 286
Temperature: 0.950000
Total energy: -589.717901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.717901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.896707 (E_RNA)
where:
Base-Base interactions energy: -429.247
where: short stacking energy: -177.140
Base-Backbone interact. energy: -0.003
local terms energy: -160.646757
where:
bonds (distance) C4'-P energy: -20.149
bonds (distance) P-C4' energy: -28.757
flat angles C4'-P-C4' energy: -32.725
flat angles P-C4'-P energy: -28.413
tors. eta vs tors. theta energy: -50.603
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 286
Temperature: 1.000000
Total energy: -574.289878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.289878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.742086 (E_RNA)
where:
Base-Base interactions energy: -417.523
where: short stacking energy: -168.482
Base-Backbone interact. energy: -0.006
local terms energy: -157.967134
where:
bonds (distance) C4'-P energy: -27.511
bonds (distance) P-C4' energy: -30.086
flat angles C4'-P-C4' energy: -32.804
flat angles P-C4'-P energy: -22.297
tors. eta vs tors. theta energy: -45.269
Dist. restrs. and SS energy: 0.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.755 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 286
Temperature: 1.050000
Total energy: -564.905436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.905436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.062372 (E_RNA)
where:
Base-Base interactions energy: -421.001
where: short stacking energy: -164.725
Base-Backbone interact. energy: -0.113
local terms energy: -145.382483
where:
bonds (distance) C4'-P energy: -22.741
bonds (distance) P-C4' energy: -22.224
flat angles C4'-P-C4' energy: -31.333
flat angles P-C4'-P energy: -23.040
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: 1.434 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 286
Temperature: 1.100000
Total energy: -564.445188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.445188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.718828 (E_RNA)
where:
Base-Base interactions energy: -411.302
where: short stacking energy: -167.606
Base-Backbone interact. energy: -0.002
local terms energy: -153.415085
where:
bonds (distance) C4'-P energy: -24.063
bonds (distance) P-C4' energy: -31.503
flat angles C4'-P-C4' energy: -30.142
flat angles P-C4'-P energy: -16.561
tors. eta vs tors. theta energy: -51.146
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: 6, replica: 5
=====================================
Write number: 286
Temperature: 1.150000
Total energy: -562.020022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.020022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.162918 (E_RNA)
where:
Base-Base interactions energy: -411.853
where: short stacking energy: -163.803
Base-Backbone interact. energy: -0.001
local terms energy: -150.309078
where:
bonds (distance) C4'-P energy: -21.879
bonds (distance) P-C4' energy: -21.878
flat angles C4'-P-C4' energy: -33.828
flat angles P-C4'-P energy: -25.935
tors. eta vs tors. theta energy: -46.789
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 286
Temperature: 1.200000
Total energy: -523.999754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.999754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.060706 (E_RNA)
where:
Base-Base interactions energy: -388.016
where: short stacking energy: -150.294
Base-Backbone interact. energy: -0.100
local terms energy: -135.944901
where:
bonds (distance) C4'-P energy: -23.515
bonds (distance) P-C4' energy: -21.791
flat angles C4'-P-C4' energy: -28.476
flat angles P-C4'-P energy: -23.195
tors. eta vs tors. theta energy: -38.968
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 286
Temperature: 1.250000
Total energy: -539.017130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.017130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.024919 (E_RNA)
where:
Base-Base interactions energy: -399.805
where: short stacking energy: -157.683
Base-Backbone interact. energy: -0.004
local terms energy: -139.215661
where:
bonds (distance) C4'-P energy: -23.759
bonds (distance) P-C4' energy: -19.361
flat angles C4'-P-C4' energy: -28.905
flat angles P-C4'-P energy: -20.172
tors. eta vs tors. theta energy: -47.019
Dist. restrs. and SS energy: 0.008 (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: 1
=====================================
Write number: 286
Temperature: 1.300000
Total energy: -519.684480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.684480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.863825 (E_RNA)
where:
Base-Base interactions energy: -390.408
where: short stacking energy: -152.733
Base-Backbone interact. energy: -0.604
local terms energy: -128.851681
where:
bonds (distance) C4'-P energy: -19.151
bonds (distance) P-C4' energy: -22.862
flat angles C4'-P-C4' energy: -26.932
flat angles P-C4'-P energy: -18.785
tors. eta vs tors. theta energy: -41.122
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: 10, replica: 10
=====================================
Write number: 286
Temperature: 1.350000
Total energy: -447.816980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.816980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.132343 (E_RNA)
where:
Base-Base interactions energy: -338.378
where: short stacking energy: -122.116
Base-Backbone interact. energy: 0.522
local terms energy: -111.276562
where:
bonds (distance) C4'-P energy: -16.629
bonds (distance) P-C4' energy: -21.539
flat angles C4'-P-C4' energy: -25.329
flat angles P-C4'-P energy: -20.558
tors. eta vs tors. theta energy: -27.220
Dist. restrs. and SS energy: 1.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 287
Temperature: 0.900000
Total energy: -588.200074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.200074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.268880 (E_RNA)
where:
Base-Base interactions energy: -425.779
where: short stacking energy: -173.174
Base-Backbone interact. energy: -0.001
local terms energy: -162.488595
where:
bonds (distance) C4'-P energy: -27.866
bonds (distance) P-C4' energy: -29.458
flat angles C4'-P-C4' energy: -31.417
flat angles P-C4'-P energy: -21.417
tors. eta vs tors. theta energy: -52.331
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 287
Temperature: 0.950000
Total energy: -583.761136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.761136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.973508 (E_RNA)
where:
Base-Base interactions energy: -420.137
where: short stacking energy: -170.479
Base-Backbone interact. energy: -0.000
local terms energy: -165.150072
where:
bonds (distance) C4'-P energy: -29.174
bonds (distance) P-C4' energy: -29.285
flat angles C4'-P-C4' energy: -31.127
flat angles P-C4'-P energy: -25.035
tors. eta vs tors. theta energy: -50.530
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.314 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 287
Temperature: 1.000000
Total energy: -580.226299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.226299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.373142 (E_RNA)
where:
Base-Base interactions energy: -424.927
where: short stacking energy: -166.291
Base-Backbone interact. energy: -0.010
local terms energy: -155.436754
where:
bonds (distance) C4'-P energy: -25.216
bonds (distance) P-C4' energy: -25.519
flat angles C4'-P-C4' energy: -31.819
flat angles P-C4'-P energy: -24.450
tors. eta vs tors. theta energy: -48.432
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: 287
Temperature: 1.050000
Total energy: -572.970960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.970960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.260458 (E_RNA)
where:
Base-Base interactions energy: -413.631
where: short stacking energy: -168.586
Base-Backbone interact. energy: -0.240
local terms energy: -159.615940
where:
bonds (distance) C4'-P energy: -26.281
bonds (distance) P-C4' energy: -32.116
flat angles C4'-P-C4' energy: -32.913
flat angles P-C4'-P energy: -21.530
tors. eta vs tors. theta energy: -46.776
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 287
Temperature: 1.100000
Total energy: -567.999921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.999921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.234799 (E_RNA)
where:
Base-Base interactions energy: -405.025
where: short stacking energy: -163.353
Base-Backbone interact. energy: -0.001
local terms energy: -163.208844
where:
bonds (distance) C4'-P energy: -30.635
bonds (distance) P-C4' energy: -26.391
flat angles C4'-P-C4' energy: -34.465
flat angles P-C4'-P energy: -24.054
tors. eta vs tors. theta energy: -47.664
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 287
Temperature: 1.150000
Total energy: -552.788651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.788651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.199665 (E_RNA)
where:
Base-Base interactions energy: -404.644
where: short stacking energy: -160.940
Base-Backbone interact. energy: -0.014
local terms energy: -148.542005
where:
bonds (distance) C4'-P energy: -21.803
bonds (distance) P-C4' energy: -29.363
flat angles C4'-P-C4' energy: -24.657
flat angles P-C4'-P energy: -24.572
tors. eta vs tors. theta energy: -48.147
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: 6
=====================================
Write number: 287
Temperature: 1.200000
Total energy: -535.200273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.200273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.429419 (E_RNA)
where:
Base-Base interactions energy: -392.708
where: short stacking energy: -148.850
Base-Backbone interact. energy: -0.003
local terms energy: -142.718566
where:
bonds (distance) C4'-P energy: -22.960
bonds (distance) P-C4' energy: -28.452
flat angles C4'-P-C4' energy: -26.521
flat angles P-C4'-P energy: -22.742
tors. eta vs tors. theta energy: -42.044
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: 287
Temperature: 1.250000
Total energy: -522.253012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.253012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.758554 (E_RNA)
where:
Base-Base interactions energy: -388.200
where: short stacking energy: -146.734
Base-Backbone interact. energy: -0.003
local terms energy: -134.555254
where:
bonds (distance) C4'-P energy: -26.945
bonds (distance) P-C4' energy: -15.984
flat angles C4'-P-C4' energy: -26.177
flat angles P-C4'-P energy: -22.946
tors. eta vs tors. theta energy: -42.502
Dist. restrs. and SS energy: 0.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 287
Temperature: 1.300000
Total energy: -535.139692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.139692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.667277 (E_RNA)
where:
Base-Base interactions energy: -395.431
where: short stacking energy: -159.004
Base-Backbone interact. energy: -0.005
local terms energy: -140.231479
where:
bonds (distance) C4'-P energy: -22.293
bonds (distance) P-C4' energy: -15.160
flat angles C4'-P-C4' energy: -30.964
flat angles P-C4'-P energy: -24.583
tors. eta vs tors. theta energy: -47.232
Dist. restrs. and SS energy: 0.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 287
Temperature: 1.350000
Total energy: -438.678096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.678096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.958254 (E_RNA)
where:
Base-Base interactions energy: -323.257
where: short stacking energy: -113.420
Base-Backbone interact. energy: 0.005
local terms energy: -116.705722
where:
bonds (distance) C4'-P energy: -27.896
bonds (distance) P-C4' energy: -23.079
flat angles C4'-P-C4' energy: -23.178
flat angles P-C4'-P energy: -14.833
tors. eta vs tors. theta energy: -27.720
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: 7
=====================================
Write number: 288
Temperature: 0.900000
Total energy: -597.401369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.401369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.642987 (E_RNA)
where:
Base-Base interactions energy: -433.583
where: short stacking energy: -174.088
Base-Backbone interact. energy: -0.004
local terms energy: -165.644561
where:
bonds (distance) C4'-P energy: -32.354
bonds (distance) P-C4' energy: -27.019
flat angles C4'-P-C4' energy: -30.661
flat angles P-C4'-P energy: -25.520
tors. eta vs tors. theta energy: -50.091
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.589 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 288
Temperature: 0.950000
Total energy: -583.034724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.034724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.222669 (E_RNA)
where:
Base-Base interactions energy: -424.194
where: short stacking energy: -174.965
Base-Backbone interact. energy: -0.001
local terms energy: -159.028204
where:
bonds (distance) C4'-P energy: -27.111
bonds (distance) P-C4' energy: -31.250
flat angles C4'-P-C4' energy: -26.250
flat angles P-C4'-P energy: -24.077
tors. eta vs tors. theta energy: -50.341
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 288
Temperature: 1.000000
Total energy: -564.884837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.884837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.019181 (E_RNA)
where:
Base-Base interactions energy: -418.929
where: short stacking energy: -169.070
Base-Backbone interact. energy: -0.050
local terms energy: -146.040600
where:
bonds (distance) C4'-P energy: -24.255
bonds (distance) P-C4' energy: -25.210
flat angles C4'-P-C4' energy: -28.228
flat angles P-C4'-P energy: -22.290
tors. eta vs tors. theta energy: -46.058
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 288
Temperature: 1.050000
Total energy: -574.647871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.647871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.013873 (E_RNA)
where:
Base-Base interactions energy: -412.277
where: short stacking energy: -165.772
Base-Backbone interact. energy: -0.001
local terms energy: -162.736251
where:
bonds (distance) C4'-P energy: -30.704
bonds (distance) P-C4' energy: -28.809
flat angles C4'-P-C4' energy: -30.447
flat angles P-C4'-P energy: -25.122
tors. eta vs tors. theta energy: -47.654
Dist. restrs. and SS energy: 0.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 288
Temperature: 1.100000
Total energy: -562.643979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.643979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.103235 (E_RNA)
where:
Base-Base interactions energy: -412.345
where: short stacking energy: -167.603
Base-Backbone interact. energy: -0.280
local terms energy: -150.478150
where:
bonds (distance) C4'-P energy: -24.666
bonds (distance) P-C4' energy: -28.441
flat angles C4'-P-C4' energy: -31.770
flat angles P-C4'-P energy: -18.855
tors. eta vs tors. theta energy: -46.746
Dist. restrs. and SS energy: 0.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 288
Temperature: 1.150000
Total energy: -557.889624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.889624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.191227 (E_RNA)
where:
Base-Base interactions energy: -404.978
where: short stacking energy: -162.513
Base-Backbone interact. energy: -0.166
local terms energy: -153.046447
where:
bonds (distance) C4'-P energy: -23.047
bonds (distance) P-C4' energy: -26.009
flat angles C4'-P-C4' energy: -31.345
flat angles P-C4'-P energy: -23.958
tors. eta vs tors. theta energy: -48.687
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 288
Temperature: 1.200000
Total energy: -531.259106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.259106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.680216 (E_RNA)
where:
Base-Base interactions energy: -398.528
where: short stacking energy: -156.882
Base-Backbone interact. energy: -0.003
local terms energy: -133.149448
where:
bonds (distance) C4'-P energy: -19.706
bonds (distance) P-C4' energy: -20.272
flat angles C4'-P-C4' energy: -27.254
flat angles P-C4'-P energy: -22.752
tors. eta vs tors. theta energy: -43.164
Dist. restrs. and SS energy: 0.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 288
Temperature: 1.250000
Total energy: -534.223665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.223665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.793734 (E_RNA)
where:
Base-Base interactions energy: -390.892
where: short stacking energy: -148.433
Base-Backbone interact. energy: -1.193
local terms energy: -143.324814
where:
bonds (distance) C4'-P energy: -25.935
bonds (distance) P-C4' energy: -22.336
flat angles C4'-P-C4' energy: -30.442
flat angles P-C4'-P energy: -19.370
tors. eta vs tors. theta energy: -45.242
Dist. restrs. and SS energy: 0.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 288
Temperature: 1.300000
Total energy: -527.367108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.367108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.475055 (E_RNA)
where:
Base-Base interactions energy: -387.632
where: short stacking energy: -156.696
Base-Backbone interact. energy: -0.004
local terms energy: -140.839215
where:
bonds (distance) C4'-P energy: -23.820
bonds (distance) P-C4' energy: -23.949
flat angles C4'-P-C4' energy: -29.445
flat angles P-C4'-P energy: -20.218
tors. eta vs tors. theta energy: -43.407
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: 10
=====================================
Write number: 288
Temperature: 1.350000
Total energy: -458.549569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.549569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.274683 (E_RNA)
where:
Base-Base interactions energy: -342.372
where: short stacking energy: -131.078
Base-Backbone interact. energy: 0.543
local terms energy: -118.445959
where:
bonds (distance) C4'-P energy: -23.302
bonds (distance) P-C4' energy: -17.729
flat angles C4'-P-C4' energy: -29.440
flat angles P-C4'-P energy: -15.915
tors. eta vs tors. theta energy: -32.059
Dist. restrs. and SS energy: 1.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 289
Temperature: 0.900000
Total energy: -587.169461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.169461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.207678 (E_RNA)
where:
Base-Base interactions energy: -423.280
where: short stacking energy: -167.762
Base-Backbone interact. energy: -0.003
local terms energy: -164.708029
where:
bonds (distance) C4'-P energy: -24.557
bonds (distance) P-C4' energy: -33.616
flat angles C4'-P-C4' energy: -33.971
flat angles P-C4'-P energy: -25.751
tors. eta vs tors. theta energy: -46.812
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.783 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 289
Temperature: 0.950000
Total energy: -579.811185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.811185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.145088 (E_RNA)
where:
Base-Base interactions energy: -426.933
where: short stacking energy: -171.015
Base-Backbone interact. energy: -0.173
local terms energy: -153.038685
where:
bonds (distance) C4'-P energy: -22.720
bonds (distance) P-C4' energy: -29.624
flat angles C4'-P-C4' energy: -31.327
flat angles P-C4'-P energy: -20.549
tors. eta vs tors. theta energy: -48.818
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: 4
=====================================
Write number: 289
Temperature: 1.000000
Total energy: -580.417990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.417990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.509225 (E_RNA)
where:
Base-Base interactions energy: -426.558
where: short stacking energy: -166.964
Base-Backbone interact. energy: -0.333
local terms energy: -153.618682
where:
bonds (distance) C4'-P energy: -19.444
bonds (distance) P-C4' energy: -32.668
flat angles C4'-P-C4' energy: -31.877
flat angles P-C4'-P energy: -22.907
tors. eta vs tors. theta energy: -46.722
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: 4, replica: 5
=====================================
Write number: 289
Temperature: 1.050000
Total energy: -569.178667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.178667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.802664 (E_RNA)
where:
Base-Base interactions energy: -416.831
where: short stacking energy: -169.302
Base-Backbone interact. energy: -0.002
local terms energy: -152.969128
where:
bonds (distance) C4'-P energy: -22.864
bonds (distance) P-C4' energy: -24.844
flat angles C4'-P-C4' energy: -34.701
flat angles P-C4'-P energy: -21.538
tors. eta vs tors. theta energy: -49.022
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: 5, replica: 9
=====================================
Write number: 289
Temperature: 1.100000
Total energy: -558.972070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.972070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.207406 (E_RNA)
where:
Base-Base interactions energy: -401.421
where: short stacking energy: -159.989
Base-Backbone interact. energy: -0.402
local terms energy: -157.383828
where:
bonds (distance) C4'-P energy: -24.323
bonds (distance) P-C4' energy: -27.236
flat angles C4'-P-C4' energy: -33.947
flat angles P-C4'-P energy: -21.567
tors. eta vs tors. theta energy: -50.311
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 289
Temperature: 1.150000
Total energy: -541.550992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.550992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.918992 (E_RNA)
where:
Base-Base interactions energy: -395.832
where: short stacking energy: -158.603
Base-Backbone interact. energy: -0.432
local terms energy: -145.654965
where:
bonds (distance) C4'-P energy: -25.272
bonds (distance) P-C4' energy: -26.866
flat angles C4'-P-C4' energy: -25.099
flat angles P-C4'-P energy: -21.887
tors. eta vs tors. theta energy: -46.531
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: 289
Temperature: 1.200000
Total energy: -543.518787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.518787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.898487 (E_RNA)
where:
Base-Base interactions energy: -401.416
where: short stacking energy: -156.273
Base-Backbone interact. energy: -0.090
local terms energy: -142.392255
where:
bonds (distance) C4'-P energy: -24.100
bonds (distance) P-C4' energy: -23.857
flat angles C4'-P-C4' energy: -23.899
flat angles P-C4'-P energy: -21.984
tors. eta vs tors. theta energy: -48.552
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 289
Temperature: 1.250000
Total energy: -531.849909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.849909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.444959 (E_RNA)
where:
Base-Base interactions energy: -392.407
where: short stacking energy: -151.715
Base-Backbone interact. energy: -0.689
local terms energy: -139.348689
where:
bonds (distance) C4'-P energy: -21.096
bonds (distance) P-C4' energy: -20.863
flat angles C4'-P-C4' energy: -27.654
flat angles P-C4'-P energy: -24.299
tors. eta vs tors. theta energy: -45.437
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: 9, replica: 6
=====================================
Write number: 289
Temperature: 1.300000
Total energy: -531.176870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.176870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.399263 (E_RNA)
where:
Base-Base interactions energy: -393.172
where: short stacking energy: -158.624
Base-Backbone interact. energy: -0.019
local terms energy: -138.272902
where:
bonds (distance) C4'-P energy: -17.898
bonds (distance) P-C4' energy: -29.952
flat angles C4'-P-C4' energy: -26.155
flat angles P-C4'-P energy: -18.807
tors. eta vs tors. theta energy: -45.461
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 289
Temperature: 1.350000
Total energy: -467.114482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.114482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.172252 (E_RNA)
where:
Base-Base interactions energy: -345.463
where: short stacking energy: -131.635
Base-Backbone interact. energy: -0.012
local terms energy: -128.698071
where:
bonds (distance) C4'-P energy: -25.157
bonds (distance) P-C4' energy: -23.150
flat angles C4'-P-C4' energy: -30.404
flat angles P-C4'-P energy: -16.733
tors. eta vs tors. theta energy: -33.254
Dist. restrs. and SS energy: 7.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 290
Temperature: 0.900000
Total energy: -577.894730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.894730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.987827 (E_RNA)
where:
Base-Base interactions energy: -421.233
where: short stacking energy: -162.999
Base-Backbone interact. energy: -0.001
local terms energy: -157.001203
where:
bonds (distance) C4'-P energy: -28.794
bonds (distance) P-C4' energy: -25.784
flat angles C4'-P-C4' energy: -33.982
flat angles P-C4'-P energy: -21.192
tors. eta vs tors. theta energy: -47.251
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 290
Temperature: 0.950000
Total energy: -586.096052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.096052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.457297 (E_RNA)
where:
Base-Base interactions energy: -424.708
where: short stacking energy: -177.692
Base-Backbone interact. energy: -0.197
local terms energy: -163.314190
where:
bonds (distance) C4'-P energy: -28.260
bonds (distance) P-C4' energy: -27.087
flat angles C4'-P-C4' energy: -32.159
flat angles P-C4'-P energy: -24.625
tors. eta vs tors. theta energy: -51.183
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.762 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 290
Temperature: 1.000000
Total energy: -579.119806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.119806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.492714 (E_RNA)
where:
Base-Base interactions energy: -418.481
where: short stacking energy: -171.281
Base-Backbone interact. energy: -0.157
local terms energy: -161.679052
where:
bonds (distance) C4'-P energy: -26.127
bonds (distance) P-C4' energy: -30.573
flat angles C4'-P-C4' energy: -31.953
flat angles P-C4'-P energy: -24.812
tors. eta vs tors. theta energy: -48.214
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.824 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 290
Temperature: 1.050000
Total energy: -563.273265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.273265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.439005 (E_RNA)
where:
Base-Base interactions energy: -415.766
where: short stacking energy: -164.418
Base-Backbone interact. energy: -0.001
local terms energy: -147.672391
where:
bonds (distance) C4'-P energy: -19.164
bonds (distance) P-C4' energy: -25.032
flat angles C4'-P-C4' energy: -31.667
flat angles P-C4'-P energy: -21.561
tors. eta vs tors. theta energy: -50.248
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 290
Temperature: 1.100000
Total energy: -537.322554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.322554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.466542 (E_RNA)
where:
Base-Base interactions energy: -397.240
where: short stacking energy: -152.802
Base-Backbone interact. energy: -0.047
local terms energy: -140.180227
where:
bonds (distance) C4'-P energy: -30.394
bonds (distance) P-C4' energy: -21.416
flat angles C4'-P-C4' energy: -24.663
flat angles P-C4'-P energy: -19.414
tors. eta vs tors. theta energy: -44.293
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 290
Temperature: 1.150000
Total energy: -550.483959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.483959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.887173 (E_RNA)
where:
Base-Base interactions energy: -399.517
where: short stacking energy: -160.064
Base-Backbone interact. energy: -0.240
local terms energy: -151.611675
where:
bonds (distance) C4'-P energy: -21.441
bonds (distance) P-C4' energy: -25.265
flat angles C4'-P-C4' energy: -34.978
flat angles P-C4'-P energy: -24.021
tors. eta vs tors. theta energy: -45.906
Dist. restrs. and SS energy: 0.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 290
Temperature: 1.200000
Total energy: -550.044330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.044330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.683359 (E_RNA)
where:
Base-Base interactions energy: -393.207
where: short stacking energy: -149.453
Base-Backbone interact. energy: -0.005
local terms energy: -157.470979
where:
bonds (distance) C4'-P energy: -24.452
bonds (distance) P-C4' energy: -30.482
flat angles C4'-P-C4' energy: -31.289
flat angles P-C4'-P energy: -24.037
tors. eta vs tors. theta energy: -47.210
Dist. restrs. and SS energy: 0.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 290
Temperature: 1.250000
Total energy: -542.923134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.923134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.428544 (E_RNA)
where:
Base-Base interactions energy: -388.232
where: short stacking energy: -151.668
Base-Backbone interact. energy: -0.214
local terms energy: -154.982721
where:
bonds (distance) C4'-P energy: -27.148
bonds (distance) P-C4' energy: -23.821
flat angles C4'-P-C4' energy: -34.468
flat angles P-C4'-P energy: -21.005
tors. eta vs tors. theta energy: -48.541
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: 290
Temperature: 1.300000
Total energy: -530.596058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.596058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.500786 (E_RNA)
where:
Base-Base interactions energy: -386.272
where: short stacking energy: -149.311
Base-Backbone interact. energy: -0.058
local terms energy: -145.170766
where:
bonds (distance) C4'-P energy: -27.389
bonds (distance) P-C4' energy: -23.204
flat angles C4'-P-C4' energy: -30.026
flat angles P-C4'-P energy: -20.531
tors. eta vs tors. theta energy: -44.021
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: 10, replica: 10
=====================================
Write number: 290
Temperature: 1.350000
Total energy: -452.822915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.822915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.838031 (E_RNA)
where:
Base-Base interactions energy: -344.514
where: short stacking energy: -117.167
Base-Backbone interact. energy: -0.543
local terms energy: -108.781415
where:
bonds (distance) C4'-P energy: -25.627
bonds (distance) P-C4' energy: -15.875
flat angles C4'-P-C4' energy: -17.380
flat angles P-C4'-P energy: -18.690
tors. eta vs tors. theta energy: -31.209
Dist. restrs. and SS energy: 1.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 291
Temperature: 0.900000
Total energy: -594.296049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.296049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.495139 (E_RNA)
where:
Base-Base interactions energy: -435.568
where: short stacking energy: -178.822
Base-Backbone interact. energy: -0.002
local terms energy: -158.925108
where:
bonds (distance) C4'-P energy: -25.898
bonds (distance) P-C4' energy: -26.915
flat angles C4'-P-C4' energy: -29.049
flat angles P-C4'-P energy: -26.444
tors. eta vs tors. theta energy: -50.619
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 291
Temperature: 0.950000
Total energy: -574.309982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.309982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.546400 (E_RNA)
where:
Base-Base interactions energy: -419.215
where: short stacking energy: -165.682
Base-Backbone interact. energy: -0.207
local terms energy: -155.124681
where:
bonds (distance) C4'-P energy: -27.284
bonds (distance) P-C4' energy: -28.897
flat angles C4'-P-C4' energy: -29.364
flat angles P-C4'-P energy: -20.898
tors. eta vs tors. theta energy: -48.682
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 291
Temperature: 1.000000
Total energy: -585.065637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.065637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.211054 (E_RNA)
where:
Base-Base interactions energy: -423.191
where: short stacking energy: -167.390
Base-Backbone interact. energy: -0.123
local terms energy: -161.897760
where:
bonds (distance) C4'-P energy: -27.836
bonds (distance) P-C4' energy: -26.581
flat angles C4'-P-C4' energy: -31.730
flat angles P-C4'-P energy: -26.214
tors. eta vs tors. theta energy: -49.537
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 291
Temperature: 1.050000
Total energy: -570.995658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.995658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.750364 (E_RNA)
where:
Base-Base interactions energy: -404.570
where: short stacking energy: -169.660
Base-Backbone interact. energy: -0.007
local terms energy: -167.173035
where:
bonds (distance) C4'-P energy: -28.926
bonds (distance) P-C4' energy: -34.547
flat angles C4'-P-C4' energy: -31.856
flat angles P-C4'-P energy: -22.292
tors. eta vs tors. theta energy: -49.554
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: 5, replica: 1
=====================================
Write number: 291
Temperature: 1.100000
Total energy: -541.677813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.677813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.827468 (E_RNA)
where:
Base-Base interactions energy: -404.116
where: short stacking energy: -154.657
Base-Backbone interact. energy: -0.205
local terms energy: -137.506853
where:
bonds (distance) C4'-P energy: -23.905
bonds (distance) P-C4' energy: -24.581
flat angles C4'-P-C4' energy: -27.910
flat angles P-C4'-P energy: -19.885
tors. eta vs tors. theta energy: -41.225
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: 9
=====================================
Write number: 291
Temperature: 1.150000
Total energy: -551.978936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.978936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.320028 (E_RNA)
where:
Base-Base interactions energy: -403.072
where: short stacking energy: -159.815
Base-Backbone interact. energy: -0.005
local terms energy: -149.243289
where:
bonds (distance) C4'-P energy: -28.700
bonds (distance) P-C4' energy: -28.365
flat angles C4'-P-C4' energy: -24.894
flat angles P-C4'-P energy: -21.008
tors. eta vs tors. theta energy: -46.277
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 291
Temperature: 1.200000
Total energy: -550.098608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.098608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.251481 (E_RNA)
where:
Base-Base interactions energy: -402.761
where: short stacking energy: -162.882
Base-Backbone interact. energy: -0.156
local terms energy: -147.333984
where:
bonds (distance) C4'-P energy: -20.016
bonds (distance) P-C4' energy: -21.585
flat angles C4'-P-C4' energy: -32.907
flat angles P-C4'-P energy: -26.007
tors. eta vs tors. theta energy: -46.819
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 291
Temperature: 1.250000
Total energy: -526.104348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.104348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.626517 (E_RNA)
where:
Base-Base interactions energy: -388.175
where: short stacking energy: -151.661
Base-Backbone interact. energy: -0.050
local terms energy: -138.401463
where:
bonds (distance) C4'-P energy: -21.619
bonds (distance) P-C4' energy: -29.656
flat angles C4'-P-C4' energy: -30.671
flat angles P-C4'-P energy: -14.321
tors. eta vs tors. theta energy: -42.134
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: 9, replica: 6
=====================================
Write number: 291
Temperature: 1.300000
Total energy: -516.035858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.035858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.395035 (E_RNA)
where:
Base-Base interactions energy: -382.082
where: short stacking energy: -144.089
Base-Backbone interact. energy: -0.847
local terms energy: -133.466138
where:
bonds (distance) C4'-P energy: -17.455
bonds (distance) P-C4' energy: -25.993
flat angles C4'-P-C4' energy: -26.040
flat angles P-C4'-P energy: -20.261
tors. eta vs tors. theta energy: -43.717
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 291
Temperature: 1.350000
Total energy: -459.610550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.610550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.764034 (E_RNA)
where:
Base-Base interactions energy: -337.410
where: short stacking energy: -126.912
Base-Backbone interact. energy: 4.926
local terms energy: -128.280105
where:
bonds (distance) C4'-P energy: -20.750
bonds (distance) P-C4' energy: -25.781
flat angles C4'-P-C4' energy: -28.643
flat angles P-C4'-P energy: -19.131
tors. eta vs tors. theta energy: -33.975
Dist. restrs. and SS energy: 1.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 292
Temperature: 0.900000
Total energy: -583.555644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.555644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.050308 (E_RNA)
where:
Base-Base interactions energy: -425.260
where: short stacking energy: -174.725
Base-Backbone interact. energy: -0.017
local terms energy: -158.773823
where:
bonds (distance) C4'-P energy: -25.564
bonds (distance) P-C4' energy: -30.816
flat angles C4'-P-C4' energy: -31.054
flat angles P-C4'-P energy: -22.670
tors. eta vs tors. theta energy: -48.670
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: 2, replica: 5
=====================================
Write number: 292
Temperature: 0.950000
Total energy: -589.172614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.172614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.344724 (E_RNA)
where:
Base-Base interactions energy: -429.479
where: short stacking energy: -169.044
Base-Backbone interact. energy: -0.001
local terms energy: -159.864698
where:
bonds (distance) C4'-P energy: -29.281
bonds (distance) P-C4' energy: -26.923
flat angles C4'-P-C4' energy: -31.893
flat angles P-C4'-P energy: -26.188
tors. eta vs tors. theta energy: -45.579
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: 7
=====================================
Write number: 292
Temperature: 1.000000
Total energy: -580.804000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.804000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.873896 (E_RNA)
where:
Base-Base interactions energy: -422.476
where: short stacking energy: -167.627
Base-Backbone interact. energy: -0.157
local terms energy: -159.086644
where:
bonds (distance) C4'-P energy: -26.892
bonds (distance) P-C4' energy: -29.666
flat angles C4'-P-C4' energy: -33.420
flat angles P-C4'-P energy: -21.203
tors. eta vs tors. theta energy: -47.906
Dist. restrs. and SS energy: 0.070 (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: 4
=====================================
Write number: 292
Temperature: 1.050000
Total energy: -568.537177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.537177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.623836 (E_RNA)
where:
Base-Base interactions energy: -418.385
where: short stacking energy: -170.422
Base-Backbone interact. energy: -0.045
local terms energy: -150.193269
where:
bonds (distance) C4'-P energy: -28.078
bonds (distance) P-C4' energy: -24.505
flat angles C4'-P-C4' energy: -27.320
flat angles P-C4'-P energy: -21.491
tors. eta vs tors. theta energy: -48.800
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: 5, replica: 9
=====================================
Write number: 292
Temperature: 1.100000
Total energy: -552.201566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.201566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.393040 (E_RNA)
where:
Base-Base interactions energy: -402.392
where: short stacking energy: -159.000
Base-Backbone interact. energy: -0.003
local terms energy: -149.998259
where:
bonds (distance) C4'-P energy: -19.830
bonds (distance) P-C4' energy: -27.573
flat angles C4'-P-C4' energy: -35.427
flat angles P-C4'-P energy: -22.434
tors. eta vs tors. theta energy: -44.734
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: 1
=====================================
Write number: 292
Temperature: 1.150000
Total energy: -540.867758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.867758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.084373 (E_RNA)
where:
Base-Base interactions energy: -413.304
where: short stacking energy: -157.961
Base-Backbone interact. energy: -0.048
local terms energy: -127.732555
where:
bonds (distance) C4'-P energy: -22.248
bonds (distance) P-C4' energy: -19.071
flat angles C4'-P-C4' energy: -27.980
flat angles P-C4'-P energy: -14.859
tors. eta vs tors. theta energy: -43.573
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 292
Temperature: 1.200000
Total energy: -540.678333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.678333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.154986 (E_RNA)
where:
Base-Base interactions energy: -393.929
where: short stacking energy: -156.397
Base-Backbone interact. energy: -0.009
local terms energy: -147.959357
where:
bonds (distance) C4'-P energy: -24.772
bonds (distance) P-C4' energy: -23.942
flat angles C4'-P-C4' energy: -27.448
flat angles P-C4'-P energy: -25.433
tors. eta vs tors. theta energy: -46.364
Dist. restrs. and SS energy: 0.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.743 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 292
Temperature: 1.250000
Total energy: -537.734191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.734191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.924046 (E_RNA)
where:
Base-Base interactions energy: -397.066
where: short stacking energy: -151.229
Base-Backbone interact. energy: -0.001
local terms energy: -140.856854
where:
bonds (distance) C4'-P energy: -20.385
bonds (distance) P-C4' energy: -23.693
flat angles C4'-P-C4' energy: -28.912
flat angles P-C4'-P energy: -19.861
tors. eta vs tors. theta energy: -48.006
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 292
Temperature: 1.300000
Total energy: -522.732830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.732830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.239500 (E_RNA)
where:
Base-Base interactions energy: -389.488
where: short stacking energy: -149.029
Base-Backbone interact. energy: -0.152
local terms energy: -133.599700
where:
bonds (distance) C4'-P energy: -20.199
bonds (distance) P-C4' energy: -18.709
flat angles C4'-P-C4' energy: -26.938
flat angles P-C4'-P energy: -22.486
tors. eta vs tors. theta energy: -45.267
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: 10
=====================================
Write number: 292
Temperature: 1.350000
Total energy: -437.757652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.757652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.723395 (E_RNA)
where:
Base-Base interactions energy: -317.922
where: short stacking energy: -117.922
Base-Backbone interact. energy: -2.217
local terms energy: -121.584543
where:
bonds (distance) C4'-P energy: -20.020
bonds (distance) P-C4' energy: -22.797
flat angles C4'-P-C4' energy: -23.630
flat angles P-C4'-P energy: -19.789
tors. eta vs tors. theta energy: -35.348
Dist. restrs. and SS energy: 3.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 293
Temperature: 0.900000
Total energy: -587.348217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.348217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.658160 (E_RNA)
where:
Base-Base interactions energy: -425.854
where: short stacking energy: -171.003
Base-Backbone interact. energy: -0.044
local terms energy: -161.760230
where:
bonds (distance) C4'-P energy: -26.851
bonds (distance) P-C4' energy: -28.548
flat angles C4'-P-C4' energy: -33.604
flat angles P-C4'-P energy: -22.023
tors. eta vs tors. theta energy: -50.733
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: 7
=====================================
Write number: 293
Temperature: 0.950000
Total energy: -590.092933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.092933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.383946 (E_RNA)
where:
Base-Base interactions energy: -429.372
where: short stacking energy: -171.367
Base-Backbone interact. energy: -0.677
local terms energy: -161.053793
where:
bonds (distance) C4'-P energy: -28.664
bonds (distance) P-C4' energy: -25.954
flat angles C4'-P-C4' energy: -32.556
flat angles P-C4'-P energy: -24.594
tors. eta vs tors. theta energy: -49.287
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.719 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 293
Temperature: 1.000000
Total energy: -571.493472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.493472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.683506 (E_RNA)
where:
Base-Base interactions energy: -406.680
where: short stacking energy: -164.897
Base-Backbone interact. energy: -0.212
local terms energy: -164.791604
where:
bonds (distance) C4'-P energy: -29.463
bonds (distance) P-C4' energy: -30.861
flat angles C4'-P-C4' energy: -31.664
flat angles P-C4'-P energy: -25.394
tors. eta vs tors. theta energy: -47.410
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: 9
=====================================
Write number: 293
Temperature: 1.050000
Total energy: -558.505431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.505431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.770957 (E_RNA)
where:
Base-Base interactions energy: -404.013
where: short stacking energy: -161.812
Base-Backbone interact. energy: -0.041
local terms energy: -154.717529
where:
bonds (distance) C4'-P energy: -28.889
bonds (distance) P-C4' energy: -26.370
flat angles C4'-P-C4' energy: -31.961
flat angles P-C4'-P energy: -21.311
tors. eta vs tors. theta energy: -46.188
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 293
Temperature: 1.100000
Total energy: -567.954690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.954690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.157470 (E_RNA)
where:
Base-Base interactions energy: -407.977
where: short stacking energy: -163.076
Base-Backbone interact. energy: -0.002
local terms energy: -160.178048
where:
bonds (distance) C4'-P energy: -24.889
bonds (distance) P-C4' energy: -26.063
flat angles C4'-P-C4' energy: -35.136
flat angles P-C4'-P energy: -26.127
tors. eta vs tors. theta energy: -47.963
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: 3
=====================================
Write number: 293
Temperature: 1.150000
Total energy: -547.376522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.376522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.639345 (E_RNA)
where:
Base-Base interactions energy: -402.187
where: short stacking energy: -163.714
Base-Backbone interact. energy: -0.593
local terms energy: -144.858974
where:
bonds (distance) C4'-P energy: -22.562
bonds (distance) P-C4' energy: -20.921
flat angles C4'-P-C4' energy: -28.905
flat angles P-C4'-P energy: -22.828
tors. eta vs tors. theta energy: -49.644
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 293
Temperature: 1.200000
Total energy: -532.980972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.980972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.301783 (E_RNA)
where:
Base-Base interactions energy: -390.315
where: short stacking energy: -149.414
Base-Backbone interact. energy: -0.141
local terms energy: -144.600582
where:
bonds (distance) C4'-P energy: -23.721
bonds (distance) P-C4' energy: -25.063
flat angles C4'-P-C4' energy: -28.385
flat angles P-C4'-P energy: -23.340
tors. eta vs tors. theta energy: -44.091
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.756 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 293
Temperature: 1.250000
Total energy: -541.341170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.341170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.583662 (E_RNA)
where:
Base-Base interactions energy: -398.326
where: short stacking energy: -158.486
Base-Backbone interact. energy: -0.001
local terms energy: -143.256896
where:
bonds (distance) C4'-P energy: -21.983
bonds (distance) P-C4' energy: -28.390
flat angles C4'-P-C4' energy: -29.156
flat angles P-C4'-P energy: -17.690
tors. eta vs tors. theta energy: -46.037
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: 9, replica: 2
=====================================
Write number: 293
Temperature: 1.300000
Total energy: -524.150087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.150087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.740855 (E_RNA)
where:
Base-Base interactions energy: -381.333
where: short stacking energy: -147.806
Base-Backbone interact. energy: -0.107
local terms energy: -143.300383
where:
bonds (distance) C4'-P energy: -27.734
bonds (distance) P-C4' energy: -24.770
flat angles C4'-P-C4' energy: -30.427
flat angles P-C4'-P energy: -15.530
tors. eta vs tors. theta energy: -44.839
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: 10
=====================================
Write number: 293
Temperature: 1.350000
Total energy: -453.389226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.389226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.446232 (E_RNA)
where:
Base-Base interactions energy: -336.833
where: short stacking energy: -120.289
Base-Backbone interact. energy: 0.502
local terms energy: -118.116026
where:
bonds (distance) C4'-P energy: -14.573
bonds (distance) P-C4' energy: -27.018
flat angles C4'-P-C4' energy: -27.951
flat angles P-C4'-P energy: -15.302
tors. eta vs tors. theta energy: -33.272
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: 1, replica: 7
=====================================
Write number: 294
Temperature: 0.900000
Total energy: -593.901305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.901305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.075060 (E_RNA)
where:
Base-Base interactions energy: -429.979
where: short stacking energy: -169.984
Base-Backbone interact. energy: -0.002
local terms energy: -164.093894
where:
bonds (distance) C4'-P energy: -27.284
bonds (distance) P-C4' energy: -30.919
flat angles C4'-P-C4' energy: -30.821
flat angles P-C4'-P energy: -23.414
tors. eta vs tors. theta energy: -51.655
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 294
Temperature: 0.950000
Total energy: -582.708360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.708360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.933531 (E_RNA)
where:
Base-Base interactions energy: -424.502
where: short stacking energy: -168.737
Base-Backbone interact. energy: -0.006
local terms energy: -158.846304
where:
bonds (distance) C4'-P energy: -25.639
bonds (distance) P-C4' energy: -29.253
flat angles C4'-P-C4' energy: -31.718
flat angles P-C4'-P energy: -22.797
tors. eta vs tors. theta energy: -49.439
Dist. restrs. and SS energy: 0.225 (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: 5
=====================================
Write number: 294
Temperature: 1.000000
Total energy: -559.570869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.570869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.764101 (E_RNA)
where:
Base-Base interactions energy: -407.247
where: short stacking energy: -158.973
Base-Backbone interact. energy: -0.066
local terms energy: -152.450837
where:
bonds (distance) C4'-P energy: -25.376
bonds (distance) P-C4' energy: -25.769
flat angles C4'-P-C4' energy: -32.662
flat angles P-C4'-P energy: -22.700
tors. eta vs tors. theta energy: -45.944
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 294
Temperature: 1.050000
Total energy: -550.375632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.375632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.722940 (E_RNA)
where:
Base-Base interactions energy: -394.721
where: short stacking energy: -157.521
Base-Backbone interact. energy: -0.156
local terms energy: -155.845662
where:
bonds (distance) C4'-P energy: -27.671
bonds (distance) P-C4' energy: -24.920
flat angles C4'-P-C4' energy: -31.621
flat angles P-C4'-P energy: -24.436
tors. eta vs tors. theta energy: -47.198
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: 3
=====================================
Write number: 294
Temperature: 1.100000
Total energy: -557.173485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.173485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.531552 (E_RNA)
where:
Base-Base interactions energy: -414.017
where: short stacking energy: -164.422
Base-Backbone interact. energy: -0.007
local terms energy: -143.791145
where:
bonds (distance) C4'-P energy: -21.376
bonds (distance) P-C4' energy: -23.802
flat angles C4'-P-C4' energy: -31.909
flat angles P-C4'-P energy: -19.673
tors. eta vs tors. theta energy: -47.030
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 294
Temperature: 1.150000
Total energy: -558.639585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.639585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.865158 (E_RNA)
where:
Base-Base interactions energy: -404.724
where: short stacking energy: -162.450
Base-Backbone interact. energy: 1.048
local terms energy: -155.189259
where:
bonds (distance) C4'-P energy: -24.885
bonds (distance) P-C4' energy: -23.666
flat angles C4'-P-C4' energy: -30.703
flat angles P-C4'-P energy: -25.241
tors. eta vs tors. theta energy: -50.694
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 294
Temperature: 1.200000
Total energy: -538.472442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.472442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.698783 (E_RNA)
where:
Base-Base interactions energy: -396.533
where: short stacking energy: -157.502
Base-Backbone interact. energy: -0.007
local terms energy: -142.159682
where:
bonds (distance) C4'-P energy: -23.759
bonds (distance) P-C4' energy: -20.329
flat angles C4'-P-C4' energy: -29.760
flat angles P-C4'-P energy: -22.408
tors. eta vs tors. theta energy: -45.904
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 294
Temperature: 1.250000
Total energy: -542.563561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.563561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.733012 (E_RNA)
where:
Base-Base interactions energy: -399.932
where: short stacking energy: -162.317
Base-Backbone interact. energy: -0.251
local terms energy: -142.549909
where:
bonds (distance) C4'-P energy: -24.283
bonds (distance) P-C4' energy: -26.991
flat angles C4'-P-C4' energy: -27.516
flat angles P-C4'-P energy: -19.486
tors. eta vs tors. theta energy: -44.274
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: 2
=====================================
Write number: 294
Temperature: 1.300000
Total energy: -536.350418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.350418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.639133 (E_RNA)
where:
Base-Base interactions energy: -395.039
where: short stacking energy: -152.356
Base-Backbone interact. energy: -0.143
local terms energy: -141.457103
where:
bonds (distance) C4'-P energy: -20.638
bonds (distance) P-C4' energy: -27.674
flat angles C4'-P-C4' energy: -25.524
flat angles P-C4'-P energy: -24.631
tors. eta vs tors. theta energy: -42.990
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 294
Temperature: 1.350000
Total energy: -430.444524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.444524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.032594 (E_RNA)
where:
Base-Base interactions energy: -324.542
where: short stacking energy: -122.618
Base-Backbone interact. energy: 0.410
local terms energy: -108.900463
where:
bonds (distance) C4'-P energy: -16.824
bonds (distance) P-C4' energy: -22.522
flat angles C4'-P-C4' energy: -22.235
flat angles P-C4'-P energy: -19.492
tors. eta vs tors. theta energy: -27.827
Dist. restrs. and SS energy: 2.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 295
Temperature: 0.900000
Total energy: -590.199238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.199238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.404688 (E_RNA)
where:
Base-Base interactions energy: -425.774
where: short stacking energy: -172.614
Base-Backbone interact. energy: -0.008
local terms energy: -165.274741
where:
bonds (distance) C4'-P energy: -27.071
bonds (distance) P-C4' energy: -31.047
flat angles C4'-P-C4' energy: -34.753
flat angles P-C4'-P energy: -20.842
tors. eta vs tors. theta energy: -51.562
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 295
Temperature: 0.950000
Total energy: -580.321287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.321287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.879453 (E_RNA)
where:
Base-Base interactions energy: -411.522
where: short stacking energy: -162.883
Base-Backbone interact. energy: -0.041
local terms energy: -169.315995
where:
bonds (distance) C4'-P energy: -32.047
bonds (distance) P-C4' energy: -31.891
flat angles C4'-P-C4' energy: -29.731
flat angles P-C4'-P energy: -26.949
tors. eta vs tors. theta energy: -48.698
Dist. restrs. and SS energy: 0.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 295
Temperature: 1.000000
Total energy: -579.511774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.511774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.862502 (E_RNA)
where:
Base-Base interactions energy: -421.752
where: short stacking energy: -172.563
Base-Backbone interact. energy: -0.003
local terms energy: -158.107660
where:
bonds (distance) C4'-P energy: -26.886
bonds (distance) P-C4' energy: -31.080
flat angles C4'-P-C4' energy: -25.633
flat angles P-C4'-P energy: -24.570
tors. eta vs tors. theta energy: -49.939
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 295
Temperature: 1.050000
Total energy: -567.278014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.278014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.535994 (E_RNA)
where:
Base-Base interactions energy: -413.994
where: short stacking energy: -168.599
Base-Backbone interact. energy: -0.001
local terms energy: -153.541000
where:
bonds (distance) C4'-P energy: -24.062
bonds (distance) P-C4' energy: -20.985
flat angles C4'-P-C4' energy: -30.879
flat angles P-C4'-P energy: -26.714
tors. eta vs tors. theta energy: -50.901
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 295
Temperature: 1.100000
Total energy: -558.244239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.244239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.570315 (E_RNA)
where:
Base-Base interactions energy: -408.481
where: short stacking energy: -161.853
Base-Backbone interact. energy: -0.348
local terms energy: -149.742086
where:
bonds (distance) C4'-P energy: -21.642
bonds (distance) P-C4' energy: -26.626
flat angles C4'-P-C4' energy: -32.187
flat angles P-C4'-P energy: -22.371
tors. eta vs tors. theta energy: -46.916
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: 6, replica: 4
=====================================
Write number: 295
Temperature: 1.150000
Total energy: -553.115607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.115607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.390113 (E_RNA)
where:
Base-Base interactions energy: -404.133
where: short stacking energy: -163.096
Base-Backbone interact. energy: -0.005
local terms energy: -149.251808
where:
bonds (distance) C4'-P energy: -24.639
bonds (distance) P-C4' energy: -22.407
flat angles C4'-P-C4' energy: -30.079
flat angles P-C4'-P energy: -24.724
tors. eta vs tors. theta energy: -47.403
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 295
Temperature: 1.200000
Total energy: -525.145230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.145230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.567100 (E_RNA)
where:
Base-Base interactions energy: -387.483
where: short stacking energy: -152.321
Base-Backbone interact. energy: -0.408
local terms energy: -137.751694
where:
bonds (distance) C4'-P energy: -25.031
bonds (distance) P-C4' energy: -18.911
flat angles C4'-P-C4' energy: -31.871
flat angles P-C4'-P energy: -22.256
tors. eta vs tors. theta energy: -39.683
Dist. restrs. and SS energy: 0.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 295
Temperature: 1.250000
Total energy: -504.542187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.542187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.001977 (E_RNA)
where:
Base-Base interactions energy: -381.708
where: short stacking energy: -151.229
Base-Backbone interact. energy: 0.017
local terms energy: -124.788736
where:
bonds (distance) C4'-P energy: -20.844
bonds (distance) P-C4' energy: -22.019
flat angles C4'-P-C4' energy: -23.239
flat angles P-C4'-P energy: -15.311
tors. eta vs tors. theta energy: -43.376
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.478 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 295
Temperature: 1.300000
Total energy: -516.340767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.340767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.752792 (E_RNA)
where:
Base-Base interactions energy: -392.734
where: short stacking energy: -154.303
Base-Backbone interact. energy: 2.578
local terms energy: -126.597033
where:
bonds (distance) C4'-P energy: -15.813
bonds (distance) P-C4' energy: -18.330
flat angles C4'-P-C4' energy: -24.207
flat angles P-C4'-P energy: -18.837
tors. eta vs tors. theta energy: -49.410
Dist. restrs. and SS energy: 0.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 295
Temperature: 1.350000
Total energy: -451.471826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.471826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.114058 (E_RNA)
where:
Base-Base interactions energy: -347.694
where: short stacking energy: -127.159
Base-Backbone interact. energy: -0.493
local terms energy: -106.927190
where:
bonds (distance) C4'-P energy: -20.301
bonds (distance) P-C4' energy: -24.958
flat angles C4'-P-C4' energy: -16.412
flat angles P-C4'-P energy: -12.822
tors. eta vs tors. theta energy: -32.435
Dist. restrs. and SS energy: 3.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 296
Temperature: 0.900000
Total energy: -600.670698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.670698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.790005 (E_RNA)
where:
Base-Base interactions energy: -423.946
where: short stacking energy: -166.692
Base-Backbone interact. energy: -0.018
local terms energy: -176.825650
where:
bonds (distance) C4'-P energy: -30.659
bonds (distance) P-C4' energy: -33.934
flat angles C4'-P-C4' energy: -36.636
flat angles P-C4'-P energy: -26.078
tors. eta vs tors. theta energy: -49.519
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: 7
=====================================
Write number: 296
Temperature: 0.950000
Total energy: -574.797330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.797330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.061928 (E_RNA)
where:
Base-Base interactions energy: -414.403
where: short stacking energy: -161.904
Base-Backbone interact. energy: -0.094
local terms energy: -161.795400
where:
bonds (distance) C4'-P energy: -30.283
bonds (distance) P-C4' energy: -29.953
flat angles C4'-P-C4' energy: -28.004
flat angles P-C4'-P energy: -25.234
tors. eta vs tors. theta energy: -48.321
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.231 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 296
Temperature: 1.000000
Total energy: -582.007623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.007623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.086579 (E_RNA)
where:
Base-Base interactions energy: -424.053
where: short stacking energy: -175.473
Base-Backbone interact. energy: -0.031
local terms energy: -158.002561
where:
bonds (distance) C4'-P energy: -24.752
bonds (distance) P-C4' energy: -23.674
flat angles C4'-P-C4' energy: -34.896
flat angles P-C4'-P energy: -23.160
tors. eta vs tors. theta energy: -51.521
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: 296
Temperature: 1.050000
Total energy: -577.238630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.238630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.363178 (E_RNA)
where:
Base-Base interactions energy: -417.747
where: short stacking energy: -164.506
Base-Backbone interact. energy: -0.001
local terms energy: -160.351319
where:
bonds (distance) C4'-P energy: -24.032
bonds (distance) P-C4' energy: -29.276
flat angles C4'-P-C4' energy: -31.437
flat angles P-C4'-P energy: -25.353
tors. eta vs tors. theta energy: -50.254
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.736 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 296
Temperature: 1.100000
Total energy: -557.937504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.937504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.337671 (E_RNA)
where:
Base-Base interactions energy: -406.557
where: short stacking energy: -159.685
Base-Backbone interact. energy: -0.001
local terms energy: -152.961259
where:
bonds (distance) C4'-P energy: -24.976
bonds (distance) P-C4' energy: -28.000
flat angles C4'-P-C4' energy: -32.978
flat angles P-C4'-P energy: -23.274
tors. eta vs tors. theta energy: -43.734
Dist. restrs. and SS energy: 0.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.182 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 296
Temperature: 1.150000
Total energy: -547.745478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.745478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.918050 (E_RNA)
where:
Base-Base interactions energy: -403.678
where: short stacking energy: -160.843
Base-Backbone interact. energy: 0.730
local terms energy: -144.970089
where:
bonds (distance) C4'-P energy: -18.318
bonds (distance) P-C4' energy: -30.916
flat angles C4'-P-C4' energy: -32.001
flat angles P-C4'-P energy: -16.495
tors. eta vs tors. theta energy: -47.240
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: 1
=====================================
Write number: 296
Temperature: 1.200000
Total energy: -509.797428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.797428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.110883 (E_RNA)
where:
Base-Base interactions energy: -373.651
where: short stacking energy: -144.833
Base-Backbone interact. energy: -0.153
local terms energy: -136.380501
where:
bonds (distance) C4'-P energy: -24.669
bonds (distance) P-C4' energy: -24.761
flat angles C4'-P-C4' energy: -27.398
flat angles P-C4'-P energy: -18.770
tors. eta vs tors. theta energy: -40.783
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 296
Temperature: 1.250000
Total energy: -538.507607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.507607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.047759 (E_RNA)
where:
Base-Base interactions energy: -404.329
where: short stacking energy: -155.372
Base-Backbone interact. energy: -0.008
local terms energy: -134.710447
where:
bonds (distance) C4'-P energy: -17.551
bonds (distance) P-C4' energy: -29.682
flat angles C4'-P-C4' energy: -26.409
flat angles P-C4'-P energy: -13.882
tors. eta vs tors. theta energy: -47.186
Dist. restrs. and SS energy: 0.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 296
Temperature: 1.300000
Total energy: -522.369020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.369020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.652280 (E_RNA)
where:
Base-Base interactions energy: -392.416
where: short stacking energy: -151.748
Base-Backbone interact. energy: -0.785
local terms energy: -130.116764
where:
bonds (distance) C4'-P energy: -21.524
bonds (distance) P-C4' energy: -18.599
flat angles C4'-P-C4' energy: -23.549
flat angles P-C4'-P energy: -23.494
tors. eta vs tors. theta energy: -42.950
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.666 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 296
Temperature: 1.350000
Total energy: -458.354437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.354437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.771555 (E_RNA)
where:
Base-Base interactions energy: -363.461
where: short stacking energy: -138.628
Base-Backbone interact. energy: -0.115
local terms energy: -95.195436
where:
bonds (distance) C4'-P energy: -16.502
bonds (distance) P-C4' energy: -14.579
flat angles C4'-P-C4' energy: -13.775
flat angles P-C4'-P energy: -12.514
tors. eta vs tors. theta energy: -37.826
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 297
Temperature: 0.900000
Total energy: -591.241816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.241816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.453621 (E_RNA)
where:
Base-Base interactions energy: -422.019
where: short stacking energy: -171.208
Base-Backbone interact. energy: -0.004
local terms energy: -169.430200
where:
bonds (distance) C4'-P energy: -30.369
bonds (distance) P-C4' energy: -31.617
flat angles C4'-P-C4' energy: -33.865
flat angles P-C4'-P energy: -22.363
tors. eta vs tors. theta energy: -51.216
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 297
Temperature: 0.950000
Total energy: -587.937392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.937392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.242958 (E_RNA)
where:
Base-Base interactions energy: -424.542
where: short stacking energy: -170.019
Base-Backbone interact. energy: -0.455
local terms energy: -163.245446
where:
bonds (distance) C4'-P energy: -31.741
bonds (distance) P-C4' energy: -29.369
flat angles C4'-P-C4' energy: -31.163
flat angles P-C4'-P energy: -23.415
tors. eta vs tors. theta energy: -47.557
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 297
Temperature: 1.000000
Total energy: -579.627433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.627433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.768974 (E_RNA)
where:
Base-Base interactions energy: -424.571
where: short stacking energy: -170.955
Base-Backbone interact. energy: -0.003
local terms energy: -155.331983
where:
bonds (distance) C4'-P energy: -28.640
bonds (distance) P-C4' energy: -27.039
flat angles C4'-P-C4' energy: -32.057
flat angles P-C4'-P energy: -20.763
tors. eta vs tors. theta energy: -46.833
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 297
Temperature: 1.050000
Total energy: -561.206627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.206627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.350734 (E_RNA)
where:
Base-Base interactions energy: -422.541
where: short stacking energy: -169.125
Base-Backbone interact. energy: -0.593
local terms energy: -138.216862
where:
bonds (distance) C4'-P energy: -21.943
bonds (distance) P-C4' energy: -24.608
flat angles C4'-P-C4' energy: -28.784
flat angles P-C4'-P energy: -16.663
tors. eta vs tors. theta energy: -46.220
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: 297
Temperature: 1.100000
Total energy: -551.119944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.119944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.273375 (E_RNA)
where:
Base-Base interactions energy: -399.249
where: short stacking energy: -152.790
Base-Backbone interact. energy: -0.877
local terms energy: -151.147965
where:
bonds (distance) C4'-P energy: -29.437
bonds (distance) P-C4' energy: -27.240
flat angles C4'-P-C4' energy: -28.728
flat angles P-C4'-P energy: -19.215
tors. eta vs tors. theta energy: -46.528
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 297
Temperature: 1.150000
Total energy: -549.427890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.427890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.659203 (E_RNA)
where:
Base-Base interactions energy: -402.927
where: short stacking energy: -159.902
Base-Backbone interact. energy: -0.036
local terms energy: -146.696141
where:
bonds (distance) C4'-P energy: -19.973
bonds (distance) P-C4' energy: -26.243
flat angles C4'-P-C4' energy: -29.095
flat angles P-C4'-P energy: -25.382
tors. eta vs tors. theta energy: -46.004
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: 1
=====================================
Write number: 297
Temperature: 1.200000
Total energy: -523.406603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.406603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.603848 (E_RNA)
where:
Base-Base interactions energy: -392.985
where: short stacking energy: -152.756
Base-Backbone interact. energy: -0.018
local terms energy: -130.899214
where:
bonds (distance) C4'-P energy: -19.919
bonds (distance) P-C4' energy: -22.080
flat angles C4'-P-C4' energy: -25.645
flat angles P-C4'-P energy: -21.772
tors. eta vs tors. theta energy: -41.484
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 297
Temperature: 1.250000
Total energy: -534.140197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.140197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.633004 (E_RNA)
where:
Base-Base interactions energy: -397.757
where: short stacking energy: -153.583
Base-Backbone interact. energy: -0.001
local terms energy: -136.874503
where:
bonds (distance) C4'-P energy: -19.639
bonds (distance) P-C4' energy: -19.343
flat angles C4'-P-C4' energy: -29.700
flat angles P-C4'-P energy: -22.788
tors. eta vs tors. theta energy: -45.405
Dist. restrs. and SS energy: 0.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 297
Temperature: 1.300000
Total energy: -535.640376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.640376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.887184 (E_RNA)
where:
Base-Base interactions energy: -397.306
where: short stacking energy: -155.869
Base-Backbone interact. energy: -0.001
local terms energy: -138.580604
where:
bonds (distance) C4'-P energy: -24.774
bonds (distance) P-C4' energy: -18.792
flat angles C4'-P-C4' energy: -26.518
flat angles P-C4'-P energy: -22.107
tors. eta vs tors. theta energy: -46.390
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: 10, replica: 10
=====================================
Write number: 297
Temperature: 1.350000
Total energy: -433.589446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.589446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.288291 (E_RNA)
where:
Base-Base interactions energy: -318.387
where: short stacking energy: -109.974
Base-Backbone interact. energy: -0.917
local terms energy: -121.984598
where:
bonds (distance) C4'-P energy: -21.068
bonds (distance) P-C4' energy: -29.409
flat angles C4'-P-C4' energy: -23.814
flat angles P-C4'-P energy: -18.133
tors. eta vs tors. theta energy: -29.560
Dist. restrs. and SS energy: 7.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 298
Temperature: 0.900000
Total energy: -586.467396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.467396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.970633 (E_RNA)
where:
Base-Base interactions energy: -425.627
where: short stacking energy: -164.609
Base-Backbone interact. energy: -0.001
local terms energy: -162.024229
where:
bonds (distance) C4'-P energy: -22.803
bonds (distance) P-C4' energy: -32.951
flat angles C4'-P-C4' energy: -33.462
flat angles P-C4'-P energy: -25.475
tors. eta vs tors. theta energy: -47.333
Dist. restrs. and SS energy: 0.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.682 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 298
Temperature: 0.950000
Total energy: -591.205478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.205478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.360600 (E_RNA)
where:
Base-Base interactions energy: -431.815
where: short stacking energy: -175.007
Base-Backbone interact. energy: -0.001
local terms energy: -159.544424
where:
bonds (distance) C4'-P energy: -22.062
bonds (distance) P-C4' energy: -30.110
flat angles C4'-P-C4' energy: -32.959
flat angles P-C4'-P energy: -25.148
tors. eta vs tors. theta energy: -49.266
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 298
Temperature: 1.000000
Total energy: -579.517545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.517545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.535742 (E_RNA)
where:
Base-Base interactions energy: -429.159
where: short stacking energy: -168.302
Base-Backbone interact. energy: -0.915
local terms energy: -149.461598
where:
bonds (distance) C4'-P energy: -28.818
bonds (distance) P-C4' energy: -28.326
flat angles C4'-P-C4' energy: -29.623
flat angles P-C4'-P energy: -14.153
tors. eta vs tors. theta energy: -48.541
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 298
Temperature: 1.050000
Total energy: -561.518577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.518577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.989803 (E_RNA)
where:
Base-Base interactions energy: -402.690
where: short stacking energy: -154.468
Base-Backbone interact. energy: -0.003
local terms energy: -159.297013
where:
bonds (distance) C4'-P energy: -26.769
bonds (distance) P-C4' energy: -28.399
flat angles C4'-P-C4' energy: -30.740
flat angles P-C4'-P energy: -24.773
tors. eta vs tors. theta energy: -48.615
Dist. restrs. and SS energy: 0.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 298
Temperature: 1.100000
Total energy: -580.653165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.653165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.040056 (E_RNA)
where:
Base-Base interactions energy: -420.673
where: short stacking energy: -167.387
Base-Backbone interact. energy: -0.001
local terms energy: -160.366608
where:
bonds (distance) C4'-P energy: -26.918
bonds (distance) P-C4' energy: -29.862
flat angles C4'-P-C4' energy: -31.566
flat angles P-C4'-P energy: -23.623
tors. eta vs tors. theta energy: -48.398
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: 298
Temperature: 1.150000
Total energy: -559.624241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.624241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.921059 (E_RNA)
where:
Base-Base interactions energy: -413.210
where: short stacking energy: -165.700
Base-Backbone interact. energy: -0.365
local terms energy: -147.544095
where:
bonds (distance) C4'-P energy: -22.869
bonds (distance) P-C4' energy: -24.255
flat angles C4'-P-C4' energy: -31.541
flat angles P-C4'-P energy: -22.610
tors. eta vs tors. theta energy: -46.270
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.198 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 298
Temperature: 1.200000
Total energy: -544.131239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.131239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.747382 (E_RNA)
where:
Base-Base interactions energy: -397.301
where: short stacking energy: -157.585
Base-Backbone interact. energy: -0.003
local terms energy: -147.783904
where:
bonds (distance) C4'-P energy: -22.021
bonds (distance) P-C4' energy: -30.770
flat angles C4'-P-C4' energy: -30.101
flat angles P-C4'-P energy: -16.315
tors. eta vs tors. theta energy: -48.577
Dist. restrs. and SS energy: 0.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 298
Temperature: 1.250000
Total energy: -533.013405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.013405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.175845 (E_RNA)
where:
Base-Base interactions energy: -397.151
where: short stacking energy: -155.998
Base-Backbone interact. energy: -0.288
local terms energy: -135.737344
where:
bonds (distance) C4'-P energy: -25.039
bonds (distance) P-C4' energy: -28.483
flat angles C4'-P-C4' energy: -27.588
flat angles P-C4'-P energy: -11.282
tors. eta vs tors. theta energy: -43.345
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: 9, replica: 6
=====================================
Write number: 298
Temperature: 1.300000
Total energy: -540.858070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.858070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.249079 (E_RNA)
where:
Base-Base interactions energy: -401.334
where: short stacking energy: -163.527
Base-Backbone interact. energy: -0.032
local terms energy: -139.883347
where:
bonds (distance) C4'-P energy: -24.467
bonds (distance) P-C4' energy: -23.144
flat angles C4'-P-C4' energy: -30.199
flat angles P-C4'-P energy: -13.814
tors. eta vs tors. theta energy: -48.259
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: 10, replica: 10
=====================================
Write number: 298
Temperature: 1.350000
Total energy: -437.128563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.128563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.059717 (E_RNA)
where:
Base-Base interactions energy: -324.485
where: short stacking energy: -122.835
Base-Backbone interact. energy: 1.614
local terms energy: -115.188703
where:
bonds (distance) C4'-P energy: -21.578
bonds (distance) P-C4' energy: -22.261
flat angles C4'-P-C4' energy: -22.293
flat angles P-C4'-P energy: -17.853
tors. eta vs tors. theta energy: -31.204
Dist. restrs. and SS energy: 0.931 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 299
Temperature: 0.900000
Total energy: -597.801723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.801723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.020313 (E_RNA)
where:
Base-Base interactions energy: -427.939
where: short stacking energy: -176.906
Base-Backbone interact. energy: -0.000
local terms energy: -170.242007
where:
bonds (distance) C4'-P energy: -28.057
bonds (distance) P-C4' energy: -32.137
flat angles C4'-P-C4' energy: -32.553
flat angles P-C4'-P energy: -27.992
tors. eta vs tors. theta energy: -49.502
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 299
Temperature: 0.950000
Total energy: -580.769594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.769594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.064545 (E_RNA)
where:
Base-Base interactions energy: -421.989
where: short stacking energy: -168.197
Base-Backbone interact. energy: -0.002
local terms energy: -159.073983
where:
bonds (distance) C4'-P energy: -25.648
bonds (distance) P-C4' energy: -30.597
flat angles C4'-P-C4' energy: -29.013
flat angles P-C4'-P energy: -24.961
tors. eta vs tors. theta energy: -48.855
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: 8
=====================================
Write number: 299
Temperature: 1.000000
Total energy: -577.702856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.702856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.798246 (E_RNA)
where:
Base-Base interactions energy: -424.069
where: short stacking energy: -167.385
Base-Backbone interact. energy: -0.053
local terms energy: -154.678084
where:
bonds (distance) C4'-P energy: -23.697
bonds (distance) P-C4' energy: -28.136
flat angles C4'-P-C4' energy: -31.191
flat angles P-C4'-P energy: -21.968
tors. eta vs tors. theta energy: -49.686
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.002 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 299
Temperature: 1.050000
Total energy: -570.858678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.858678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.219478 (E_RNA)
where:
Base-Base interactions energy: -412.521
where: short stacking energy: -165.653
Base-Backbone interact. energy: -0.005
local terms energy: -158.693810
where:
bonds (distance) C4'-P energy: -24.518
bonds (distance) P-C4' energy: -31.628
flat angles C4'-P-C4' energy: -31.213
flat angles P-C4'-P energy: -23.140
tors. eta vs tors. theta energy: -48.195
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: 4
=====================================
Write number: 299
Temperature: 1.100000
Total energy: -561.689258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.689258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.812444 (E_RNA)
where:
Base-Base interactions energy: -413.825
where: short stacking energy: -162.515
Base-Backbone interact. energy: -0.075
local terms energy: -147.912468
where:
bonds (distance) C4'-P energy: -24.840
bonds (distance) P-C4' energy: -18.525
flat angles C4'-P-C4' energy: -32.731
flat angles P-C4'-P energy: -23.902
tors. eta vs tors. theta energy: -47.916
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 299
Temperature: 1.150000
Total energy: -556.361659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.361659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.649344 (E_RNA)
where:
Base-Base interactions energy: -406.386
where: short stacking energy: -163.524
Base-Backbone interact. energy: -0.245
local terms energy: -150.018972
where:
bonds (distance) C4'-P energy: -22.744
bonds (distance) P-C4' energy: -20.367
flat angles C4'-P-C4' energy: -33.725
flat angles P-C4'-P energy: -24.544
tors. eta vs tors. theta energy: -48.640
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 299
Temperature: 1.200000
Total energy: -550.931049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.931049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.153140 (E_RNA)
where:
Base-Base interactions energy: -404.570
where: short stacking energy: -161.206
Base-Backbone interact. energy: -0.003
local terms energy: -146.580502
where:
bonds (distance) C4'-P energy: -23.590
bonds (distance) P-C4' energy: -19.461
flat angles C4'-P-C4' energy: -31.732
flat angles P-C4'-P energy: -23.308
tors. eta vs tors. theta energy: -48.489
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: 8, replica: 1
=====================================
Write number: 299
Temperature: 1.250000
Total energy: -531.472327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.472327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.766056 (E_RNA)
where:
Base-Base interactions energy: -393.009
where: short stacking energy: -147.016
Base-Backbone interact. energy: -0.855
local terms energy: -137.901680
where:
bonds (distance) C4'-P energy: -23.218
bonds (distance) P-C4' energy: -25.500
flat angles C4'-P-C4' energy: -25.302
flat angles P-C4'-P energy: -23.083
tors. eta vs tors. theta energy: -40.799
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: 6
=====================================
Write number: 299
Temperature: 1.300000
Total energy: -525.388434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.388434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.657675 (E_RNA)
where:
Base-Base interactions energy: -389.007
where: short stacking energy: -153.865
Base-Backbone interact. energy: -0.502
local terms energy: -136.148529
where:
bonds (distance) C4'-P energy: -22.992
bonds (distance) P-C4' energy: -19.959
flat angles C4'-P-C4' energy: -29.747
flat angles P-C4'-P energy: -22.385
tors. eta vs tors. theta energy: -41.065
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: 10, replica: 10
=====================================
Write number: 299
Temperature: 1.350000
Total energy: -439.803570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.803570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.652592 (E_RNA)
where:
Base-Base interactions energy: -318.489
where: short stacking energy: -114.215
Base-Backbone interact. energy: 0.463
local terms energy: -125.626585
where:
bonds (distance) C4'-P energy: -23.112
bonds (distance) P-C4' energy: -24.915
flat angles C4'-P-C4' energy: -29.470
flat angles P-C4'-P energy: -15.149
tors. eta vs tors. theta energy: -32.981
Dist. restrs. and SS energy: 3.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 300
Temperature: 0.900000
Total energy: -597.216400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.216400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.348886 (E_RNA)
where:
Base-Base interactions energy: -433.518
where: short stacking energy: -178.166
Base-Backbone interact. energy: -0.001
local terms energy: -163.829574
where:
bonds (distance) C4'-P energy: -30.854
bonds (distance) P-C4' energy: -26.495
flat angles C4'-P-C4' energy: -32.375
flat angles P-C4'-P energy: -23.246
tors. eta vs tors. theta energy: -50.859
Dist. restrs. and SS energy: 0.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 300
Temperature: 0.950000
Total energy: -594.862735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.862735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.081021 (E_RNA)
where:
Base-Base interactions energy: -426.076
where: short stacking energy: -169.285
Base-Backbone interact. energy: -0.589
local terms energy: -168.682953
where:
bonds (distance) C4'-P energy: -27.703
bonds (distance) P-C4' energy: -32.695
flat angles C4'-P-C4' energy: -30.607
flat angles P-C4'-P energy: -27.197
tors. eta vs tors. theta energy: -50.480
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 300
Temperature: 1.000000
Total energy: -577.093667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.093667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.213725 (E_RNA)
where:
Base-Base interactions energy: -425.209
where: short stacking energy: -171.341
Base-Backbone interact. energy: -0.509
local terms energy: -151.496506
where:
bonds (distance) C4'-P energy: -25.422
bonds (distance) P-C4' energy: -28.969
flat angles C4'-P-C4' energy: -30.077
flat angles P-C4'-P energy: -18.772
tors. eta vs tors. theta energy: -48.257
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 300
Temperature: 1.050000
Total energy: -568.441266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.441266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.945641 (E_RNA)
where:
Base-Base interactions energy: -413.495
where: short stacking energy: -161.447
Base-Backbone interact. energy: -0.023
local terms energy: -155.427379
where:
bonds (distance) C4'-P energy: -26.191
bonds (distance) P-C4' energy: -26.948
flat angles C4'-P-C4' energy: -30.494
flat angles P-C4'-P energy: -25.333
tors. eta vs tors. theta energy: -46.461
Dist. restrs. and SS energy: 0.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 300
Temperature: 1.100000
Total energy: -548.026898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.026898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.695501 (E_RNA)
where:
Base-Base interactions energy: -410.529
where: short stacking energy: -161.410
Base-Backbone interact. energy: -0.259
local terms energy: -137.906975
where:
bonds (distance) C4'-P energy: -24.776
bonds (distance) P-C4' energy: -29.035
flat angles C4'-P-C4' energy: -29.773
flat angles P-C4'-P energy: -9.548
tors. eta vs tors. theta energy: -44.776
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: 6, replica: 2
=====================================
Write number: 300
Temperature: 1.150000
Total energy: -566.164684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.164684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.238322 (E_RNA)
where:
Base-Base interactions energy: -412.912
where: short stacking energy: -164.641
Base-Backbone interact. energy: -0.645
local terms energy: -152.680713
where:
bonds (distance) C4'-P energy: -19.954
bonds (distance) P-C4' energy: -28.141
flat angles C4'-P-C4' energy: -32.070
flat angles P-C4'-P energy: -21.391
tors. eta vs tors. theta energy: -51.125
Dist. restrs. and SS energy: 0.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 300
Temperature: 1.200000
Total energy: -527.709431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.709431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.008512 (E_RNA)
where:
Base-Base interactions energy: -382.600
where: short stacking energy: -150.245
Base-Backbone interact. energy: -0.031
local terms energy: -145.783718
where:
bonds (distance) C4'-P energy: -21.472
bonds (distance) P-C4' energy: -29.305
flat angles C4'-P-C4' energy: -28.571
flat angles P-C4'-P energy: -26.967
tors. eta vs tors. theta energy: -39.467
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 300
Temperature: 1.250000
Total energy: -535.574059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.574059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.047500 (E_RNA)
where:
Base-Base interactions energy: -391.988
where: short stacking energy: -152.554
Base-Backbone interact. energy: -0.005
local terms energy: -144.055030
where:
bonds (distance) C4'-P energy: -19.122
bonds (distance) P-C4' energy: -26.603
flat angles C4'-P-C4' energy: -31.165
flat angles P-C4'-P energy: -22.043
tors. eta vs tors. theta energy: -45.123
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: 9, replica: 6
=====================================
Write number: 300
Temperature: 1.300000
Total energy: -540.550719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.550719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.959554 (E_RNA)
where:
Base-Base interactions energy: -398.381
where: short stacking energy: -159.294
Base-Backbone interact. energy: -0.003
local terms energy: -142.575490
where:
bonds (distance) C4'-P energy: -29.084
bonds (distance) P-C4' energy: -14.206
flat angles C4'-P-C4' energy: -29.460
flat angles P-C4'-P energy: -24.037
tors. eta vs tors. theta energy: -45.788
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: 10
=====================================
Write number: 300
Temperature: 1.350000
Total energy: -439.700479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.700479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.495498 (E_RNA)
where:
Base-Base interactions energy: -339.135
where: short stacking energy: -126.324
Base-Backbone interact. energy: -0.029
local terms energy: -102.331775
where:
bonds (distance) C4'-P energy: -15.357
bonds (distance) P-C4' energy: -27.237
flat angles C4'-P-C4' energy: -16.407
flat angles P-C4'-P energy: -9.514
tors. eta vs tors. theta energy: -33.817
Dist. restrs. and SS energy: 1.795 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 301
Temperature: 0.900000
Total energy: -591.749156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.749156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.819695 (E_RNA)
where:
Base-Base interactions energy: -425.344
where: short stacking energy: -167.168
Base-Backbone interact. energy: -0.002
local terms energy: -166.474456
where:
bonds (distance) C4'-P energy: -23.169
bonds (distance) P-C4' energy: -32.792
flat angles C4'-P-C4' energy: -34.212
flat angles P-C4'-P energy: -27.423
tors. eta vs tors. theta energy: -48.878
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 301
Temperature: 0.950000
Total energy: -586.955488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.955488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.245572 (E_RNA)
where:
Base-Base interactions energy: -423.024
where: short stacking energy: -162.998
Base-Backbone interact. energy: -0.010
local terms energy: -164.211364
where:
bonds (distance) C4'-P energy: -25.533
bonds (distance) P-C4' energy: -30.827
flat angles C4'-P-C4' energy: -31.023
flat angles P-C4'-P energy: -26.793
tors. eta vs tors. theta energy: -50.036
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: 8
=====================================
Write number: 301
Temperature: 1.000000
Total energy: -574.248298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.248298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.016915 (E_RNA)
where:
Base-Base interactions energy: -420.980
where: short stacking energy: -169.846
Base-Backbone interact. energy: -0.214
local terms energy: -153.823055
where:
bonds (distance) C4'-P energy: -23.298
bonds (distance) P-C4' energy: -27.057
flat angles C4'-P-C4' energy: -31.233
flat angles P-C4'-P energy: -23.107
tors. eta vs tors. theta energy: -49.128
Dist. restrs. and SS energy: 0.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 301
Temperature: 1.050000
Total energy: -550.369917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.369917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.900400 (E_RNA)
where:
Base-Base interactions energy: -406.080
where: short stacking energy: -164.227
Base-Backbone interact. energy: -0.091
local terms energy: -144.729099
where:
bonds (distance) C4'-P energy: -23.963
bonds (distance) P-C4' energy: -23.937
flat angles C4'-P-C4' energy: -27.688
flat angles P-C4'-P energy: -23.860
tors. eta vs tors. theta energy: -45.281
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: 5, replica: 7
=====================================
Write number: 301
Temperature: 1.100000
Total energy: -558.726612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.726612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.976528 (E_RNA)
where:
Base-Base interactions energy: -406.809
where: short stacking energy: -159.824
Base-Backbone interact. energy: -0.001
local terms energy: -153.205983
where:
bonds (distance) C4'-P energy: -25.821
bonds (distance) P-C4' energy: -26.306
flat angles C4'-P-C4' energy: -31.131
flat angles P-C4'-P energy: -23.327
tors. eta vs tors. theta energy: -46.621
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.039 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 301
Temperature: 1.150000
Total energy: -534.279654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.279654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.896723 (E_RNA)
where:
Base-Base interactions energy: -391.210
where: short stacking energy: -148.302
Base-Backbone interact. energy: -0.103
local terms energy: -143.583885
where:
bonds (distance) C4'-P energy: -28.590
bonds (distance) P-C4' energy: -27.485
flat angles C4'-P-C4' energy: -27.007
flat angles P-C4'-P energy: -16.461
tors. eta vs tors. theta energy: -44.041
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: 7, replica: 2
=====================================
Write number: 301
Temperature: 1.200000
Total energy: -537.310042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.310042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.739564 (E_RNA)
where:
Base-Base interactions energy: -400.777
where: short stacking energy: -155.326
Base-Backbone interact. energy: -0.050
local terms energy: -137.286286
where:
bonds (distance) C4'-P energy: -24.954
bonds (distance) P-C4' energy: -26.560
flat angles C4'-P-C4' energy: -26.102
flat angles P-C4'-P energy: -16.766
tors. eta vs tors. theta energy: -42.905
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 301
Temperature: 1.250000
Total energy: -522.702297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.702297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.620682 (E_RNA)
where:
Base-Base interactions energy: -377.519
where: short stacking energy: -149.227
Base-Backbone interact. energy: -0.094
local terms energy: -146.007817
where:
bonds (distance) C4'-P energy: -23.386
bonds (distance) P-C4' energy: -25.276
flat angles C4'-P-C4' energy: -31.022
flat angles P-C4'-P energy: -21.650
tors. eta vs tors. theta energy: -44.673
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: 6
=====================================
Write number: 301
Temperature: 1.300000
Total energy: -526.173871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.173871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.833828 (E_RNA)
where:
Base-Base interactions energy: -386.743
where: short stacking energy: -151.678
Base-Backbone interact. energy: 0.519
local terms energy: -140.609535
where:
bonds (distance) C4'-P energy: -27.655
bonds (distance) P-C4' energy: -22.836
flat angles C4'-P-C4' energy: -30.507
flat angles P-C4'-P energy: -16.506
tors. eta vs tors. theta energy: -43.106
Dist. restrs. and SS energy: 0.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 301
Temperature: 1.350000
Total energy: -452.116155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.116155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.575683 (E_RNA)
where:
Base-Base interactions energy: -337.404
where: short stacking energy: -134.755
Base-Backbone interact. energy: -0.032
local terms energy: -120.140518
where:
bonds (distance) C4'-P energy: -23.174
bonds (distance) P-C4' energy: -21.264
flat angles C4'-P-C4' energy: -23.072
flat angles P-C4'-P energy: -15.784
tors. eta vs tors. theta energy: -36.846
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: 3
=====================================
Write number: 302
Temperature: 0.900000
Total energy: -585.971887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.971887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.156694 (E_RNA)
where:
Base-Base interactions energy: -431.126
where: short stacking energy: -168.176
Base-Backbone interact. energy: -0.002
local terms energy: -155.115999
where:
bonds (distance) C4'-P energy: -18.929
bonds (distance) P-C4' energy: -32.187
flat angles C4'-P-C4' energy: -29.718
flat angles P-C4'-P energy: -25.000
tors. eta vs tors. theta energy: -49.282
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 302
Temperature: 0.950000
Total energy: -583.514742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.514742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.575658 (E_RNA)
where:
Base-Base interactions energy: -418.512
where: short stacking energy: -163.732
Base-Backbone interact. energy: -0.000
local terms energy: -165.062895
where:
bonds (distance) C4'-P energy: -33.598
bonds (distance) P-C4' energy: -28.885
flat angles C4'-P-C4' energy: -30.132
flat angles P-C4'-P energy: -22.563
tors. eta vs tors. theta energy: -49.884
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 302
Temperature: 1.000000
Total energy: -555.801915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.801915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.957526 (E_RNA)
where:
Base-Base interactions energy: -403.030
where: short stacking energy: -158.859
Base-Backbone interact. energy: -0.314
local terms energy: -152.612932
where:
bonds (distance) C4'-P energy: -28.732
bonds (distance) P-C4' energy: -27.179
flat angles C4'-P-C4' energy: -32.969
flat angles P-C4'-P energy: -21.154
tors. eta vs tors. theta energy: -42.580
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: 8
=====================================
Write number: 302
Temperature: 1.050000
Total energy: -565.141407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.141407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.476737 (E_RNA)
where:
Base-Base interactions energy: -415.731
where: short stacking energy: -170.119
Base-Backbone interact. energy: -0.575
local terms energy: -149.170592
where:
bonds (distance) C4'-P energy: -17.952
bonds (distance) P-C4' energy: -27.000
flat angles C4'-P-C4' energy: -30.279
flat angles P-C4'-P energy: -23.734
tors. eta vs tors. theta energy: -50.206
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 302
Temperature: 1.100000
Total energy: -559.079179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.079179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.581489 (E_RNA)
where:
Base-Base interactions energy: -400.095
where: short stacking energy: -164.022
Base-Backbone interact. energy: -0.005
local terms energy: -159.482155
where:
bonds (distance) C4'-P energy: -26.315
bonds (distance) P-C4' energy: -26.532
flat angles C4'-P-C4' energy: -32.802
flat angles P-C4'-P energy: -26.394
tors. eta vs tors. theta energy: -47.439
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: 1
=====================================
Write number: 302
Temperature: 1.150000
Total energy: -542.890188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.890188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.235452 (E_RNA)
where:
Base-Base interactions energy: -399.191
where: short stacking energy: -161.984
Base-Backbone interact. energy: -0.067
local terms energy: -143.977380
where:
bonds (distance) C4'-P energy: -27.043
bonds (distance) P-C4' energy: -25.990
flat angles C4'-P-C4' energy: -25.760
flat angles P-C4'-P energy: -20.480
tors. eta vs tors. theta energy: -44.705
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: 2
=====================================
Write number: 302
Temperature: 1.200000
Total energy: -551.180502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.180502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.330860 (E_RNA)
where:
Base-Base interactions energy: -406.500
where: short stacking energy: -163.213
Base-Backbone interact. energy: -0.078
local terms energy: -145.110676
where:
bonds (distance) C4'-P energy: -21.584
bonds (distance) P-C4' energy: -26.606
flat angles C4'-P-C4' energy: -27.780
flat angles P-C4'-P energy: -20.920
tors. eta vs tors. theta energy: -48.221
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 302
Temperature: 1.250000
Total energy: -530.028601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.028601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.238108 (E_RNA)
where:
Base-Base interactions energy: -398.091
where: short stacking energy: -151.947
Base-Backbone interact. energy: -0.055
local terms energy: -132.206587
where:
bonds (distance) C4'-P energy: -17.912
bonds (distance) P-C4' energy: -19.060
flat angles C4'-P-C4' energy: -28.328
flat angles P-C4'-P energy: -23.470
tors. eta vs tors. theta energy: -43.437
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 302
Temperature: 1.300000
Total energy: -524.300482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.300482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.480631 (E_RNA)
where:
Base-Base interactions energy: -379.835
where: short stacking energy: -143.759
Base-Backbone interact. energy: -0.214
local terms energy: -144.432108
where:
bonds (distance) C4'-P energy: -17.955
bonds (distance) P-C4' energy: -31.690
flat angles C4'-P-C4' energy: -30.268
flat angles P-C4'-P energy: -20.670
tors. eta vs tors. theta energy: -43.849
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: 10, replica: 10
=====================================
Write number: 302
Temperature: 1.350000
Total energy: -443.855395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.855395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.897992 (E_RNA)
where:
Base-Base interactions energy: -330.507
where: short stacking energy: -122.764
Base-Backbone interact. energy: -0.139
local terms energy: -114.251857
where:
bonds (distance) C4'-P energy: -12.060
bonds (distance) P-C4' energy: -27.133
flat angles C4'-P-C4' energy: -26.272
flat angles P-C4'-P energy: -17.940
tors. eta vs tors. theta energy: -30.847
Dist. restrs. and SS energy: 1.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 303
Temperature: 0.900000
Total energy: -593.594087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.594087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.863306 (E_RNA)
where:
Base-Base interactions energy: -432.883
where: short stacking energy: -174.686
Base-Backbone interact. energy: -0.197
local terms energy: -163.319690
where:
bonds (distance) C4'-P energy: -29.414
bonds (distance) P-C4' energy: -26.398
flat angles C4'-P-C4' energy: -34.543
flat angles P-C4'-P energy: -25.176
tors. eta vs tors. theta energy: -47.790
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.536 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 303
Temperature: 0.950000
Total energy: -585.945967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.945967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.063269 (E_RNA)
where:
Base-Base interactions energy: -427.563
where: short stacking energy: -171.822
Base-Backbone interact. energy: -0.122
local terms energy: -158.378107
where:
bonds (distance) C4'-P energy: -26.686
bonds (distance) P-C4' energy: -23.436
flat angles C4'-P-C4' energy: -31.972
flat angles P-C4'-P energy: -25.761
tors. eta vs tors. theta energy: -50.524
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 303
Temperature: 1.000000
Total energy: -563.777821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.777821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.808605 (E_RNA)
where:
Base-Base interactions energy: -411.795
where: short stacking energy: -157.178
Base-Backbone interact. energy: -0.038
local terms energy: -151.975681
where:
bonds (distance) C4'-P energy: -28.673
bonds (distance) P-C4' energy: -27.988
flat angles C4'-P-C4' energy: -32.885
flat angles P-C4'-P energy: -21.531
tors. eta vs tors. theta energy: -40.898
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: 4, replica: 7
=====================================
Write number: 303
Temperature: 1.050000
Total energy: -564.135449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.135449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.319481 (E_RNA)
where:
Base-Base interactions energy: -407.700
where: short stacking energy: -165.121
Base-Backbone interact. energy: -0.229
local terms energy: -156.390065
where:
bonds (distance) C4'-P energy: -30.606
bonds (distance) P-C4' energy: -29.167
flat angles C4'-P-C4' energy: -30.296
flat angles P-C4'-P energy: -21.443
tors. eta vs tors. theta energy: -44.878
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: 8
=====================================
Write number: 303
Temperature: 1.100000
Total energy: -559.119620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.119620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.319807 (E_RNA)
where:
Base-Base interactions energy: -402.122
where: short stacking energy: -165.163
Base-Backbone interact. energy: -0.001
local terms energy: -157.197165
where:
bonds (distance) C4'-P energy: -30.127
bonds (distance) P-C4' energy: -28.753
flat angles C4'-P-C4' energy: -28.114
flat angles P-C4'-P energy: -22.601
tors. eta vs tors. theta energy: -47.602
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: 2
=====================================
Write number: 303
Temperature: 1.150000
Total energy: -551.290579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.290579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.551455 (E_RNA)
where:
Base-Base interactions energy: -401.529
where: short stacking energy: -154.851
Base-Backbone interact. energy: -0.838
local terms energy: -149.422113
where:
bonds (distance) C4'-P energy: -26.478
bonds (distance) P-C4' energy: -29.472
flat angles C4'-P-C4' energy: -29.331
flat angles P-C4'-P energy: -18.925
tors. eta vs tors. theta energy: -45.216
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 303
Temperature: 1.200000
Total energy: -551.488014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.488014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.805809 (E_RNA)
where:
Base-Base interactions energy: -404.313
where: short stacking energy: -156.876
Base-Backbone interact. energy: -0.007
local terms energy: -147.485264
where:
bonds (distance) C4'-P energy: -25.035
bonds (distance) P-C4' energy: -21.785
flat angles C4'-P-C4' energy: -29.476
flat angles P-C4'-P energy: -26.383
tors. eta vs tors. theta energy: -44.806
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 303
Temperature: 1.250000
Total energy: -528.447923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.447923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.694803 (E_RNA)
where:
Base-Base interactions energy: -381.745
where: short stacking energy: -150.319
Base-Backbone interact. energy: -0.086
local terms energy: -146.863644
where:
bonds (distance) C4'-P energy: -29.058
bonds (distance) P-C4' energy: -24.613
flat angles C4'-P-C4' energy: -26.277
flat angles P-C4'-P energy: -22.174
tors. eta vs tors. theta energy: -44.742
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: 9, replica: 9
=====================================
Write number: 303
Temperature: 1.300000
Total energy: -529.728503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.728503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.549434 (E_RNA)
where:
Base-Base interactions energy: -386.204
where: short stacking energy: -151.644
Base-Backbone interact. energy: -0.592
local terms energy: -144.753433
where:
bonds (distance) C4'-P energy: -19.045
bonds (distance) P-C4' energy: -29.931
flat angles C4'-P-C4' energy: -26.055
flat angles P-C4'-P energy: -24.489
tors. eta vs tors. theta energy: -45.234
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: 10, replica: 10
=====================================
Write number: 303
Temperature: 1.350000
Total energy: -436.669331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.669331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.329554 (E_RNA)
where:
Base-Base interactions energy: -312.449
where: short stacking energy: -127.652
Base-Backbone interact. energy: -0.173
local terms energy: -129.706938
where:
bonds (distance) C4'-P energy: -27.366
bonds (distance) P-C4' energy: -27.182
flat angles C4'-P-C4' energy: -24.078
flat angles P-C4'-P energy: -16.263
tors. eta vs tors. theta energy: -34.817
Dist. restrs. and SS energy: 5.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 304
Temperature: 0.900000
Total energy: -590.147072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.147072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.500798 (E_RNA)
where:
Base-Base interactions energy: -418.193
where: short stacking energy: -173.755
Base-Backbone interact. energy: -0.312
local terms energy: -171.996436
where:
bonds (distance) C4'-P energy: -31.335
bonds (distance) P-C4' energy: -29.400
flat angles C4'-P-C4' energy: -33.797
flat angles P-C4'-P energy: -28.206
tors. eta vs tors. theta energy: -49.258
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: 3
=====================================
Write number: 304
Temperature: 0.950000
Total energy: -603.266784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.266784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.506592 (E_RNA)
where:
Base-Base interactions energy: -442.547
where: short stacking energy: -183.489
Base-Backbone interact. energy: -0.001
local terms energy: -161.858529
where:
bonds (distance) C4'-P energy: -29.840
bonds (distance) P-C4' energy: -22.991
flat angles C4'-P-C4' energy: -33.251
flat angles P-C4'-P energy: -23.565
tors. eta vs tors. theta energy: -52.211
Dist. restrs. and SS energy: 0.240 (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: 7
=====================================
Write number: 304
Temperature: 1.000000
Total energy: -558.724316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.724316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.118139 (E_RNA)
where:
Base-Base interactions energy: -402.661
where: short stacking energy: -162.428
Base-Backbone interact. energy: 0.232
local terms energy: -160.056527
where:
bonds (distance) C4'-P energy: -24.223
bonds (distance) P-C4' energy: -30.292
flat angles C4'-P-C4' energy: -33.713
flat angles P-C4'-P energy: -26.540
tors. eta vs tors. theta energy: -45.288
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.367 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 304
Temperature: 1.050000
Total energy: -552.479976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.479976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.642620 (E_RNA)
where:
Base-Base interactions energy: -398.803
where: short stacking energy: -152.184
Base-Backbone interact. energy: -0.012
local terms energy: -153.827809
where:
bonds (distance) C4'-P energy: -22.543
bonds (distance) P-C4' energy: -26.230
flat angles C4'-P-C4' energy: -36.886
flat angles P-C4'-P energy: -23.895
tors. eta vs tors. theta energy: -44.274
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: 5, replica: 2
=====================================
Write number: 304
Temperature: 1.100000
Total energy: -561.253614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.253614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.442981 (E_RNA)
where:
Base-Base interactions energy: -402.219
where: short stacking energy: -159.197
Base-Backbone interact. energy: -0.000
local terms energy: -159.223981
where:
bonds (distance) C4'-P energy: -24.244
bonds (distance) P-C4' energy: -33.132
flat angles C4'-P-C4' energy: -33.559
flat angles P-C4'-P energy: -21.686
tors. eta vs tors. theta energy: -46.603
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: 6, replica: 8
=====================================
Write number: 304
Temperature: 1.150000
Total energy: -556.841011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.841011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.250375 (E_RNA)
where:
Base-Base interactions energy: -401.928
where: short stacking energy: -151.677
Base-Backbone interact. energy: -0.006
local terms energy: -155.316115
where:
bonds (distance) C4'-P energy: -26.800
bonds (distance) P-C4' energy: -33.025
flat angles C4'-P-C4' energy: -32.777
flat angles P-C4'-P energy: -16.975
tors. eta vs tors. theta energy: -45.740
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 304
Temperature: 1.200000
Total energy: -551.213992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.213992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.629859 (E_RNA)
where:
Base-Base interactions energy: -411.749
where: short stacking energy: -165.724
Base-Backbone interact. energy: -0.003
local terms energy: -139.877822
where:
bonds (distance) C4'-P energy: -26.193
bonds (distance) P-C4' energy: -20.326
flat angles C4'-P-C4' energy: -31.816
flat angles P-C4'-P energy: -16.165
tors. eta vs tors. theta energy: -45.378
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: 8, replica: 6
=====================================
Write number: 304
Temperature: 1.250000
Total energy: -527.959427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.959427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.301381 (E_RNA)
where:
Base-Base interactions energy: -372.702
where: short stacking energy: -141.679
Base-Backbone interact. energy: -0.000
local terms energy: -155.599337
where:
bonds (distance) C4'-P energy: -27.902
bonds (distance) P-C4' energy: -29.968
flat angles C4'-P-C4' energy: -34.440
flat angles P-C4'-P energy: -21.474
tors. eta vs tors. theta energy: -41.815
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: 9, replica: 9
=====================================
Write number: 304
Temperature: 1.300000
Total energy: -536.201838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.201838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.432369 (E_RNA)
where:
Base-Base interactions energy: -405.247
where: short stacking energy: -155.694
Base-Backbone interact. energy: -0.013
local terms energy: -131.344488
where:
bonds (distance) C4'-P energy: -16.141
bonds (distance) P-C4' energy: -18.150
flat angles C4'-P-C4' energy: -28.319
flat angles P-C4'-P energy: -24.671
tors. eta vs tors. theta energy: -44.064
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 304
Temperature: 1.350000
Total energy: -433.948154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.948154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.419420 (E_RNA)
where:
Base-Base interactions energy: -318.563
where: short stacking energy: -120.626
Base-Backbone interact. energy: -0.872
local terms energy: -122.984664
where:
bonds (distance) C4'-P energy: -25.278
bonds (distance) P-C4' energy: -22.428
flat angles C4'-P-C4' energy: -23.730
flat angles P-C4'-P energy: -22.008
tors. eta vs tors. theta energy: -29.541
Dist. restrs. and SS energy: 8.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 305
Temperature: 0.900000
Total energy: -595.322260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.322260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.459568 (E_RNA)
where:
Base-Base interactions energy: -434.766
where: short stacking energy: -175.907
Base-Backbone interact. energy: -0.001
local terms energy: -160.692657
where:
bonds (distance) C4'-P energy: -22.225
bonds (distance) P-C4' energy: -27.784
flat angles C4'-P-C4' energy: -32.078
flat angles P-C4'-P energy: -26.098
tors. eta vs tors. theta energy: -52.508
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: 2, replica: 7
=====================================
Write number: 305
Temperature: 0.950000
Total energy: -572.671924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.671924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.017583 (E_RNA)
where:
Base-Base interactions energy: -407.559
where: short stacking energy: -166.204
Base-Backbone interact. energy: -0.001
local terms energy: -167.787539
where:
bonds (distance) C4'-P energy: -27.599
bonds (distance) P-C4' energy: -34.276
flat angles C4'-P-C4' energy: -33.807
flat angles P-C4'-P energy: -24.432
tors. eta vs tors. theta energy: -47.674
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.330 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 305
Temperature: 1.000000
Total energy: -592.842926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.842926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.052701 (E_RNA)
where:
Base-Base interactions energy: -429.401
where: short stacking energy: -175.857
Base-Backbone interact. energy: -0.001
local terms energy: -163.650662
where:
bonds (distance) C4'-P energy: -25.695
bonds (distance) P-C4' energy: -26.765
flat angles C4'-P-C4' energy: -30.165
flat angles P-C4'-P energy: -29.471
tors. eta vs tors. theta energy: -51.555
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: 4, replica: 2
=====================================
Write number: 305
Temperature: 1.050000
Total energy: -573.324358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.324358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.495411 (E_RNA)
where:
Base-Base interactions energy: -413.804
where: short stacking energy: -166.436
Base-Backbone interact. energy: -0.655
local terms energy: -159.036760
where:
bonds (distance) C4'-P energy: -21.656
bonds (distance) P-C4' energy: -29.078
flat angles C4'-P-C4' energy: -34.267
flat angles P-C4'-P energy: -26.538
tors. eta vs tors. theta energy: -47.499
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 305
Temperature: 1.100000
Total energy: -564.810101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.810101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.906114 (E_RNA)
where:
Base-Base interactions energy: -418.223
where: short stacking energy: -163.850
Base-Backbone interact. energy: -0.154
local terms energy: -146.529113
where:
bonds (distance) C4'-P energy: -24.201
bonds (distance) P-C4' energy: -26.808
flat angles C4'-P-C4' energy: -26.677
flat angles P-C4'-P energy: -21.888
tors. eta vs tors. theta energy: -46.955
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: 6, replica: 8
=====================================
Write number: 305
Temperature: 1.150000
Total energy: -558.347938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.347938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.628306 (E_RNA)
where:
Base-Base interactions energy: -409.340
where: short stacking energy: -165.277
Base-Backbone interact. energy: -0.001
local terms energy: -149.287447
where:
bonds (distance) C4'-P energy: -21.149
bonds (distance) P-C4' energy: -25.838
flat angles C4'-P-C4' energy: -30.527
flat angles P-C4'-P energy: -20.623
tors. eta vs tors. theta energy: -51.150
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: 7, replica: 1
=====================================
Write number: 305
Temperature: 1.200000
Total energy: -554.244655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.244655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.493338 (E_RNA)
where:
Base-Base interactions energy: -415.923
where: short stacking energy: -162.691
Base-Backbone interact. energy: -0.042
local terms energy: -138.528285
where:
bonds (distance) C4'-P energy: -24.282
bonds (distance) P-C4' energy: -19.974
flat angles C4'-P-C4' energy: -26.158
flat angles P-C4'-P energy: -24.085
tors. eta vs tors. theta energy: -44.030
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: 8, replica: 9
=====================================
Write number: 305
Temperature: 1.250000
Total energy: -535.206821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.206821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.606332 (E_RNA)
where:
Base-Base interactions energy: -387.554
where: short stacking energy: -146.366
Base-Backbone interact. energy: -0.158
local terms energy: -149.131282
where:
bonds (distance) C4'-P energy: -25.009
bonds (distance) P-C4' energy: -22.481
flat angles C4'-P-C4' energy: -33.770
flat angles P-C4'-P energy: -22.640
tors. eta vs tors. theta energy: -45.231
Dist. restrs. and SS energy: 0.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.237 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 305
Temperature: 1.300000
Total energy: -522.126796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.126796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.292346 (E_RNA)
where:
Base-Base interactions energy: -393.005
where: short stacking energy: -154.488
Base-Backbone interact. energy: -0.836
local terms energy: -128.452093
where:
bonds (distance) C4'-P energy: -25.900
bonds (distance) P-C4' energy: -18.764
flat angles C4'-P-C4' energy: -24.124
flat angles P-C4'-P energy: -18.609
tors. eta vs tors. theta energy: -41.056
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 305
Temperature: 1.350000
Total energy: -441.706250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.706250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.457337 (E_RNA)
where:
Base-Base interactions energy: -335.260
where: short stacking energy: -128.676
Base-Backbone interact. energy: 0.034
local terms energy: -107.231665
where:
bonds (distance) C4'-P energy: -23.924
bonds (distance) P-C4' energy: -19.693
flat angles C4'-P-C4' energy: -24.521
flat angles P-C4'-P energy: -11.461
tors. eta vs tors. theta energy: -27.632
Dist. restrs. and SS energy: 0.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 306
Temperature: 0.900000
Total energy: -583.903280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.903280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.217833 (E_RNA)
where:
Base-Base interactions energy: -421.856
where: short stacking energy: -171.352
Base-Backbone interact. energy: -0.530
local terms energy: -162.917112
where:
bonds (distance) C4'-P energy: -30.734
bonds (distance) P-C4' energy: -26.454
flat angles C4'-P-C4' energy: -34.423
flat angles P-C4'-P energy: -21.759
tors. eta vs tors. theta energy: -49.547
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.085 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 306
Temperature: 0.950000
Total energy: -586.006095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.006095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.060160 (E_RNA)
where:
Base-Base interactions energy: -428.354
where: short stacking energy: -175.154
Base-Backbone interact. energy: -0.004
local terms energy: -157.701624
where:
bonds (distance) C4'-P energy: -25.829
bonds (distance) P-C4' energy: -30.050
flat angles C4'-P-C4' energy: -30.166
flat angles P-C4'-P energy: -21.535
tors. eta vs tors. theta energy: -50.121
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 306
Temperature: 1.000000
Total energy: -579.189363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.189363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.542861 (E_RNA)
where:
Base-Base interactions energy: -420.988
where: short stacking energy: -169.647
Base-Backbone interact. energy: -0.205
local terms energy: -158.349722
where:
bonds (distance) C4'-P energy: -26.522
bonds (distance) P-C4' energy: -24.976
flat angles C4'-P-C4' energy: -33.755
flat angles P-C4'-P energy: -22.660
tors. eta vs tors. theta energy: -50.437
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: 3
=====================================
Write number: 306
Temperature: 1.050000
Total energy: -573.837978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.837978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.925065 (E_RNA)
where:
Base-Base interactions energy: -414.401
where: short stacking energy: -163.038
Base-Backbone interact. energy: -0.001
local terms energy: -159.523119
where:
bonds (distance) C4'-P energy: -29.389
bonds (distance) P-C4' energy: -23.509
flat angles C4'-P-C4' energy: -31.876
flat angles P-C4'-P energy: -25.560
tors. eta vs tors. theta energy: -49.189
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: 5, replica: 8
=====================================
Write number: 306
Temperature: 1.100000
Total energy: -564.068798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.068798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.667162 (E_RNA)
where:
Base-Base interactions energy: -414.612
where: short stacking energy: -163.942
Base-Backbone interact. energy: -0.001
local terms energy: -150.053813
where:
bonds (distance) C4'-P energy: -28.667
bonds (distance) P-C4' energy: -23.037
flat angles C4'-P-C4' energy: -31.169
flat angles P-C4'-P energy: -19.965
tors. eta vs tors. theta energy: -47.215
Dist. restrs. and SS energy: 0.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 306
Temperature: 1.150000
Total energy: -544.170753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.170753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.430581 (E_RNA)
where:
Base-Base interactions energy: -400.904
where: short stacking energy: -155.341
Base-Backbone interact. energy: -0.002
local terms energy: -143.524658
where:
bonds (distance) C4'-P energy: -22.334
bonds (distance) P-C4' energy: -26.666
flat angles C4'-P-C4' energy: -30.589
flat angles P-C4'-P energy: -17.425
tors. eta vs tors. theta energy: -46.511
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 306
Temperature: 1.200000
Total energy: -552.252143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.252143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.279479 (E_RNA)
where:
Base-Base interactions energy: -406.066
where: short stacking energy: -158.835
Base-Backbone interact. energy: -0.001
local terms energy: -146.212042
where:
bonds (distance) C4'-P energy: -20.564
bonds (distance) P-C4' energy: -27.059
flat angles C4'-P-C4' energy: -31.426
flat angles P-C4'-P energy: -19.757
tors. eta vs tors. theta energy: -47.407
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: 8, replica: 9
=====================================
Write number: 306
Temperature: 1.250000
Total energy: -529.678223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.678223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.995357 (E_RNA)
where:
Base-Base interactions energy: -387.040
where: short stacking energy: -153.440
Base-Backbone interact. energy: -0.080
local terms energy: -142.875937
where:
bonds (distance) C4'-P energy: -27.723
bonds (distance) P-C4' energy: -20.060
flat angles C4'-P-C4' energy: -27.667
flat angles P-C4'-P energy: -24.929
tors. eta vs tors. theta energy: -42.497
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: 6
=====================================
Write number: 306
Temperature: 1.300000
Total energy: -529.236833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.236833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.142674 (E_RNA)
where:
Base-Base interactions energy: -387.474
where: short stacking energy: -154.928
Base-Backbone interact. energy: -0.009
local terms energy: -142.660033
where:
bonds (distance) C4'-P energy: -28.756
bonds (distance) P-C4' energy: -23.739
flat angles C4'-P-C4' energy: -27.433
flat angles P-C4'-P energy: -16.723
tors. eta vs tors. theta energy: -46.009
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: 10
=====================================
Write number: 306
Temperature: 1.350000
Total energy: -432.474297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.474297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.300177 (E_RNA)
where:
Base-Base interactions energy: -305.526
where: short stacking energy: -116.280
Base-Backbone interact. energy: -0.481
local terms energy: -133.292762
where:
bonds (distance) C4'-P energy: -22.439
bonds (distance) P-C4' energy: -26.913
flat angles C4'-P-C4' energy: -33.184
flat angles P-C4'-P energy: -18.744
tors. eta vs tors. theta energy: -32.013
Dist. restrs. and SS energy: 6.826 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 307
Temperature: 0.900000
Total energy: -581.047191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.047191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.200935 (E_RNA)
where:
Base-Base interactions energy: -424.323
where: short stacking energy: -170.650
Base-Backbone interact. energy: -0.588
local terms energy: -160.029223
where:
bonds (distance) C4'-P energy: -32.031
bonds (distance) P-C4' energy: -28.838
flat angles C4'-P-C4' energy: -32.795
flat angles P-C4'-P energy: -17.909
tors. eta vs tors. theta energy: -48.456
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.739 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 307
Temperature: 0.950000
Total energy: -585.528541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.528541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.673969 (E_RNA)
where:
Base-Base interactions energy: -424.770
where: short stacking energy: -164.079
Base-Backbone interact. energy: -0.231
local terms energy: -162.036649
where:
bonds (distance) C4'-P energy: -28.032
bonds (distance) P-C4' energy: -28.662
flat angles C4'-P-C4' energy: -35.586
flat angles P-C4'-P energy: -24.221
tors. eta vs tors. theta energy: -45.536
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.364 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 307
Temperature: 1.000000
Total energy: -579.250501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.250501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.411659 (E_RNA)
where:
Base-Base interactions energy: -424.151
where: short stacking energy: -172.627
Base-Backbone interact. energy: -0.006
local terms energy: -155.253875
where:
bonds (distance) C4'-P energy: -24.423
bonds (distance) P-C4' energy: -27.824
flat angles C4'-P-C4' energy: -33.383
flat angles P-C4'-P energy: -19.454
tors. eta vs tors. theta energy: -50.170
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 307
Temperature: 1.050000
Total energy: -573.943039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.943039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.054259 (E_RNA)
where:
Base-Base interactions energy: -416.314
where: short stacking energy: -171.534
Base-Backbone interact. energy: -0.292
local terms energy: -157.448342
where:
bonds (distance) C4'-P energy: -23.100
bonds (distance) P-C4' energy: -30.434
flat angles C4'-P-C4' energy: -32.775
flat angles P-C4'-P energy: -23.994
tors. eta vs tors. theta energy: -47.146
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: 3
=====================================
Write number: 307
Temperature: 1.100000
Total energy: -562.112736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.112736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.390060 (E_RNA)
where:
Base-Base interactions energy: -411.108
where: short stacking energy: -162.276
Base-Backbone interact. energy: -0.181
local terms energy: -151.101242
where:
bonds (distance) C4'-P energy: -27.770
bonds (distance) P-C4' energy: -22.729
flat angles C4'-P-C4' energy: -32.804
flat angles P-C4'-P energy: -20.690
tors. eta vs tors. theta energy: -47.108
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: 6, replica: 1
=====================================
Write number: 307
Temperature: 1.150000
Total energy: -545.260158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.260158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.657676 (E_RNA)
where:
Base-Base interactions energy: -391.892
where: short stacking energy: -152.364
Base-Backbone interact. energy: -0.023
local terms energy: -153.742911
where:
bonds (distance) C4'-P energy: -23.601
bonds (distance) P-C4' energy: -29.803
flat angles C4'-P-C4' energy: -32.933
flat angles P-C4'-P energy: -19.759
tors. eta vs tors. theta energy: -47.647
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: 4
=====================================
Write number: 307
Temperature: 1.200000
Total energy: -541.243412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.243412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.494987 (E_RNA)
where:
Base-Base interactions energy: -399.227
where: short stacking energy: -152.692
Base-Backbone interact. energy: -0.051
local terms energy: -142.217407
where:
bonds (distance) C4'-P energy: -20.307
bonds (distance) P-C4' energy: -25.852
flat angles C4'-P-C4' energy: -26.458
flat angles P-C4'-P energy: -21.473
tors. eta vs tors. theta energy: -48.128
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 307
Temperature: 1.250000
Total energy: -532.161648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.161648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.334356 (E_RNA)
where:
Base-Base interactions energy: -391.489
where: short stacking energy: -146.332
Base-Backbone interact. energy: -0.053
local terms energy: -140.793048
where:
bonds (distance) C4'-P energy: -23.837
bonds (distance) P-C4' energy: -24.355
flat angles C4'-P-C4' energy: -28.304
flat angles P-C4'-P energy: -19.243
tors. eta vs tors. theta energy: -45.054
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: 9, replica: 9
=====================================
Write number: 307
Temperature: 1.300000
Total energy: -515.444956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.444956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.399068 (E_RNA)
where:
Base-Base interactions energy: -377.793
where: short stacking energy: -148.062
Base-Backbone interact. energy: -0.086
local terms energy: -138.520094
where:
bonds (distance) C4'-P energy: -27.361
bonds (distance) P-C4' energy: -23.838
flat angles C4'-P-C4' energy: -28.697
flat angles P-C4'-P energy: -16.074
tors. eta vs tors. theta energy: -42.549
Dist. restrs. and SS energy: 0.954 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 307
Temperature: 1.350000
Total energy: -437.515563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.515563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.082881 (E_RNA)
where:
Base-Base interactions energy: -328.239
where: short stacking energy: -121.578
Base-Backbone interact. energy: 1.137
local terms energy: -111.981157
where:
bonds (distance) C4'-P energy: -26.649
bonds (distance) P-C4' energy: -20.401
flat angles C4'-P-C4' energy: -20.786
flat angles P-C4'-P energy: -15.544
tors. eta vs tors. theta energy: -28.601
Dist. restrs. and SS energy: 1.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 308
Temperature: 0.900000
Total energy: -582.372005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.372005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.618864 (E_RNA)
where:
Base-Base interactions energy: -419.570
where: short stacking energy: -168.523
Base-Backbone interact. energy: -0.610
local terms energy: -164.351861
where:
bonds (distance) C4'-P energy: -26.104
bonds (distance) P-C4' energy: -29.743
flat angles C4'-P-C4' energy: -34.235
flat angles P-C4'-P energy: -27.054
tors. eta vs tors. theta energy: -47.216
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.913 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 308
Temperature: 0.950000
Total energy: -588.083249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.083249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.415723 (E_RNA)
where:
Base-Base interactions energy: -427.395
where: short stacking energy: -167.884
Base-Backbone interact. energy: -0.000
local terms energy: -161.020831
where:
bonds (distance) C4'-P energy: -27.901
bonds (distance) P-C4' energy: -27.429
flat angles C4'-P-C4' energy: -34.377
flat angles P-C4'-P energy: -22.833
tors. eta vs tors. theta energy: -48.481
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: 5
=====================================
Write number: 308
Temperature: 1.000000
Total energy: -575.208544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.208544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.347318 (E_RNA)
where:
Base-Base interactions energy: -413.823
where: short stacking energy: -163.067
Base-Backbone interact. energy: -0.170
local terms energy: -161.354275
where:
bonds (distance) C4'-P energy: -22.490
bonds (distance) P-C4' energy: -30.763
flat angles C4'-P-C4' energy: -33.248
flat angles P-C4'-P energy: -25.727
tors. eta vs tors. theta energy: -49.126
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: 308
Temperature: 1.050000
Total energy: -565.406681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.406681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.797015 (E_RNA)
where:
Base-Base interactions energy: -407.789
where: short stacking energy: -161.393
Base-Backbone interact. energy: -0.641
local terms energy: -157.367318
where:
bonds (distance) C4'-P energy: -24.083
bonds (distance) P-C4' energy: -32.092
flat angles C4'-P-C4' energy: -31.306
flat angles P-C4'-P energy: -21.419
tors. eta vs tors. theta energy: -48.468
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: 308
Temperature: 1.100000
Total energy: -567.030337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.030337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.392637 (E_RNA)
where:
Base-Base interactions energy: -416.068
where: short stacking energy: -166.330
Base-Backbone interact. energy: -0.001
local terms energy: -151.324290
where:
bonds (distance) C4'-P energy: -18.030
bonds (distance) P-C4' energy: -23.577
flat angles C4'-P-C4' energy: -34.401
flat angles P-C4'-P energy: -26.682
tors. eta vs tors. theta energy: -48.634
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 308
Temperature: 1.150000
Total energy: -538.106626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.106626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.341204 (E_RNA)
where:
Base-Base interactions energy: -397.870
where: short stacking energy: -155.059
Base-Backbone interact. energy: -0.239
local terms energy: -140.232631
where:
bonds (distance) C4'-P energy: -20.288
bonds (distance) P-C4' energy: -22.549
flat angles C4'-P-C4' energy: -28.243
flat angles P-C4'-P energy: -25.881
tors. eta vs tors. theta energy: -43.272
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 308
Temperature: 1.200000
Total energy: -552.128866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.128866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.501786 (E_RNA)
where:
Base-Base interactions energy: -416.310
where: short stacking energy: -168.377
Base-Backbone interact. energy: -0.004
local terms energy: -136.187496
where:
bonds (distance) C4'-P energy: -25.643
bonds (distance) P-C4' energy: -17.373
flat angles C4'-P-C4' energy: -26.284
flat angles P-C4'-P energy: -19.277
tors. eta vs tors. theta energy: -47.611
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: 8, replica: 4
=====================================
Write number: 308
Temperature: 1.250000
Total energy: -535.926896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.926896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.339683 (E_RNA)
where:
Base-Base interactions energy: -403.929
where: short stacking energy: -161.329
Base-Backbone interact. energy: -0.001
local terms energy: -132.409750
where:
bonds (distance) C4'-P energy: -27.833
bonds (distance) P-C4' energy: -13.293
flat angles C4'-P-C4' energy: -25.842
flat angles P-C4'-P energy: -18.192
tors. eta vs tors. theta energy: -47.250
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: 9, replica: 9
=====================================
Write number: 308
Temperature: 1.300000
Total energy: -525.522633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.522633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.036003 (E_RNA)
where:
Base-Base interactions energy: -383.539
where: short stacking energy: -149.068
Base-Backbone interact. energy: -0.391
local terms energy: -142.106229
where:
bonds (distance) C4'-P energy: -27.174
bonds (distance) P-C4' energy: -21.949
flat angles C4'-P-C4' energy: -26.730
flat angles P-C4'-P energy: -21.723
tors. eta vs tors. theta energy: -44.530
Dist. restrs. and SS energy: 0.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 308
Temperature: 1.350000
Total energy: -448.229045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.229045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.831414 (E_RNA)
where:
Base-Base interactions energy: -323.296
where: short stacking energy: -128.362
Base-Backbone interact. energy: -0.098
local terms energy: -128.437004
where:
bonds (distance) C4'-P energy: -23.877
bonds (distance) P-C4' energy: -24.242
flat angles C4'-P-C4' energy: -27.755
flat angles P-C4'-P energy: -21.851
tors. eta vs tors. theta energy: -30.712
Dist. restrs. and SS energy: 3.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 309
Temperature: 0.900000
Total energy: -575.795368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.795368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.901323 (E_RNA)
where:
Base-Base interactions energy: -423.811
where: short stacking energy: -165.272
Base-Backbone interact. energy: -0.007
local terms energy: -152.158021
where:
bonds (distance) C4'-P energy: -25.452
bonds (distance) P-C4' energy: -27.415
flat angles C4'-P-C4' energy: -30.919
flat angles P-C4'-P energy: -24.159
tors. eta vs tors. theta energy: -44.213
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 309
Temperature: 0.950000
Total energy: -589.827831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.827831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.229824 (E_RNA)
where:
Base-Base interactions energy: -424.819
where: short stacking energy: -165.133
Base-Backbone interact. energy: -0.005
local terms energy: -165.406263
where:
bonds (distance) C4'-P energy: -29.262
bonds (distance) P-C4' energy: -28.582
flat angles C4'-P-C4' energy: -32.554
flat angles P-C4'-P energy: -26.359
tors. eta vs tors. theta energy: -48.650
Dist. restrs. and SS energy: 0.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 309
Temperature: 1.000000
Total energy: -572.108982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.108982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.463169 (E_RNA)
where:
Base-Base interactions energy: -411.125
where: short stacking energy: -161.683
Base-Backbone interact. energy: -0.049
local terms energy: -161.441586
where:
bonds (distance) C4'-P energy: -25.119
bonds (distance) P-C4' energy: -32.448
flat angles C4'-P-C4' energy: -32.337
flat angles P-C4'-P energy: -23.972
tors. eta vs tors. theta energy: -47.566
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 309
Temperature: 1.050000
Total energy: -570.024010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.024010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.598469 (E_RNA)
where:
Base-Base interactions energy: -418.824
where: short stacking energy: -170.913
Base-Backbone interact. energy: -0.029
local terms energy: -151.744778
where:
bonds (distance) C4'-P energy: -25.274
bonds (distance) P-C4' energy: -24.002
flat angles C4'-P-C4' energy: -30.776
flat angles P-C4'-P energy: -22.610
tors. eta vs tors. theta energy: -49.083
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: 8
=====================================
Write number: 309
Temperature: 1.100000
Total energy: -556.106294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.106294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.420675 (E_RNA)
where:
Base-Base interactions energy: -404.347
where: short stacking energy: -159.565
Base-Backbone interact. energy: -0.582
local terms energy: -151.492426
where:
bonds (distance) C4'-P energy: -23.671
bonds (distance) P-C4' energy: -26.384
flat angles C4'-P-C4' energy: -30.969
flat angles P-C4'-P energy: -24.813
tors. eta vs tors. theta energy: -45.656
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 309
Temperature: 1.150000
Total energy: -551.928377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.928377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.136321 (E_RNA)
where:
Base-Base interactions energy: -399.539
where: short stacking energy: -159.328
Base-Backbone interact. energy: -0.005
local terms energy: -152.591964
where:
bonds (distance) C4'-P energy: -19.960
bonds (distance) P-C4' energy: -26.448
flat angles C4'-P-C4' energy: -31.508
flat angles P-C4'-P energy: -26.809
tors. eta vs tors. theta energy: -47.868
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 309
Temperature: 1.200000
Total energy: -540.349748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.349748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.508058 (E_RNA)
where:
Base-Base interactions energy: -395.293
where: short stacking energy: -156.893
Base-Backbone interact. energy: -0.048
local terms energy: -145.167389
where:
bonds (distance) C4'-P energy: -28.188
bonds (distance) P-C4' energy: -30.134
flat angles C4'-P-C4' energy: -31.368
flat angles P-C4'-P energy: -13.214
tors. eta vs tors. theta energy: -42.263
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 309
Temperature: 1.250000
Total energy: -550.671785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.671785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.048047 (E_RNA)
where:
Base-Base interactions energy: -402.936
where: short stacking energy: -163.068
Base-Backbone interact. energy: 1.181
local terms energy: -149.292287
where:
bonds (distance) C4'-P energy: -21.934
bonds (distance) P-C4' energy: -20.564
flat angles C4'-P-C4' energy: -34.705
flat angles P-C4'-P energy: -25.058
tors. eta vs tors. theta energy: -47.031
Dist. restrs. and SS energy: 0.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 309
Temperature: 1.300000
Total energy: -524.365189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.365189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.956758 (E_RNA)
where:
Base-Base interactions energy: -381.292
where: short stacking energy: -148.090
Base-Backbone interact. energy: -0.003
local terms energy: -143.661355
where:
bonds (distance) C4'-P energy: -22.497
bonds (distance) P-C4' energy: -21.518
flat angles C4'-P-C4' energy: -30.505
flat angles P-C4'-P energy: -23.971
tors. eta vs tors. theta energy: -45.171
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: 10
=====================================
Write number: 309
Temperature: 1.350000
Total energy: -468.133634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.133634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.219790 (E_RNA)
where:
Base-Base interactions energy: -348.644
where: short stacking energy: -129.607
Base-Backbone interact. energy: 2.949
local terms energy: -124.524389
where:
bonds (distance) C4'-P energy: -18.257
bonds (distance) P-C4' energy: -29.590
flat angles C4'-P-C4' energy: -25.911
flat angles P-C4'-P energy: -19.895
tors. eta vs tors. theta energy: -30.872
Dist. restrs. and SS energy: 2.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 310
Temperature: 0.900000
Total energy: -588.197160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.197160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.291935 (E_RNA)
where:
Base-Base interactions energy: -422.948
where: short stacking energy: -166.320
Base-Backbone interact. energy: -0.000
local terms energy: -165.343201
where:
bonds (distance) C4'-P energy: -26.628
bonds (distance) P-C4' energy: -31.135
flat angles C4'-P-C4' energy: -35.832
flat angles P-C4'-P energy: -23.910
tors. eta vs tors. theta energy: -47.838
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: 7
=====================================
Write number: 310
Temperature: 0.950000
Total energy: -586.287501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.287501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.472425 (E_RNA)
where:
Base-Base interactions energy: -422.407
where: short stacking energy: -172.642
Base-Backbone interact. energy: -0.011
local terms energy: -164.054127
where:
bonds (distance) C4'-P energy: -28.735
bonds (distance) P-C4' energy: -28.886
flat angles C4'-P-C4' energy: -33.484
flat angles P-C4'-P energy: -24.183
tors. eta vs tors. theta energy: -48.766
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: 3
=====================================
Write number: 310
Temperature: 1.000000
Total energy: -581.717730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.717730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.773226 (E_RNA)
where:
Base-Base interactions energy: -416.030
where: short stacking energy: -160.529
Base-Backbone interact. energy: -0.214
local terms energy: -165.528844
where:
bonds (distance) C4'-P energy: -31.607
bonds (distance) P-C4' energy: -31.682
flat angles C4'-P-C4' energy: -34.238
flat angles P-C4'-P energy: -21.712
tors. eta vs tors. theta energy: -46.290
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 310
Temperature: 1.050000
Total energy: -577.917123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.917123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.106196 (E_RNA)
where:
Base-Base interactions energy: -417.981
where: short stacking energy: -160.667
Base-Backbone interact. energy: -0.002
local terms energy: -160.124023
where:
bonds (distance) C4'-P energy: -21.693
bonds (distance) P-C4' energy: -30.304
flat angles C4'-P-C4' energy: -35.726
flat angles P-C4'-P energy: -23.231
tors. eta vs tors. theta energy: -49.169
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: 8
=====================================
Write number: 310
Temperature: 1.100000
Total energy: -557.486632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.486632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.762666 (E_RNA)
where:
Base-Base interactions energy: -404.364
where: short stacking energy: -157.356
Base-Backbone interact. energy: -0.028
local terms energy: -154.124954
where:
bonds (distance) C4'-P energy: -21.238
bonds (distance) P-C4' energy: -31.521
flat angles C4'-P-C4' energy: -34.304
flat angles P-C4'-P energy: -22.656
tors. eta vs tors. theta energy: -44.405
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.754 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 310
Temperature: 1.150000
Total energy: -558.086018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.086018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.253930 (E_RNA)
where:
Base-Base interactions energy: -410.570
where: short stacking energy: -166.754
Base-Backbone interact. energy: -0.001
local terms energy: -147.683261
where:
bonds (distance) C4'-P energy: -24.586
bonds (distance) P-C4' energy: -23.555
flat angles C4'-P-C4' energy: -25.051
flat angles P-C4'-P energy: -23.832
tors. eta vs tors. theta energy: -50.659
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: 1
=====================================
Write number: 310
Temperature: 1.200000
Total energy: -532.330664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.330664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.694179 (E_RNA)
where:
Base-Base interactions energy: -392.674
where: short stacking energy: -152.842
Base-Backbone interact. energy: -0.855
local terms energy: -139.164844
where:
bonds (distance) C4'-P energy: -26.177
bonds (distance) P-C4' energy: -18.756
flat angles C4'-P-C4' energy: -28.782
flat angles P-C4'-P energy: -20.150
tors. eta vs tors. theta energy: -45.299
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: 4
=====================================
Write number: 310
Temperature: 1.250000
Total energy: -518.631500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.631500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.746907 (E_RNA)
where:
Base-Base interactions energy: -378.557
where: short stacking energy: -147.078
Base-Backbone interact. energy: -0.048
local terms energy: -140.141472
where:
bonds (distance) C4'-P energy: -26.631
bonds (distance) P-C4' energy: -25.657
flat angles C4'-P-C4' energy: -27.397
flat angles P-C4'-P energy: -19.622
tors. eta vs tors. theta energy: -40.834
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 310
Temperature: 1.300000
Total energy: -503.207890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.207890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.398141 (E_RNA)
where:
Base-Base interactions energy: -369.695
where: short stacking energy: -142.483
Base-Backbone interact. energy: -0.103
local terms energy: -134.538497
where:
bonds (distance) C4'-P energy: -25.782
bonds (distance) P-C4' energy: -20.776
flat angles C4'-P-C4' energy: -28.745
flat angles P-C4'-P energy: -21.489
tors. eta vs tors. theta energy: -37.746
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.939 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 310
Temperature: 1.350000
Total energy: -488.444031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.444031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.380898 (E_RNA)
where:
Base-Base interactions energy: -358.495
where: short stacking energy: -137.468
Base-Backbone interact. energy: -0.447
local terms energy: -133.439483
where:
bonds (distance) C4'-P energy: -21.780
bonds (distance) P-C4' energy: -28.531
flat angles C4'-P-C4' energy: -29.653
flat angles P-C4'-P energy: -20.033
tors. eta vs tors. theta energy: -33.442
Dist. restrs. and SS energy: 3.937 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 311
Temperature: 0.900000
Total energy: -588.671344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.671344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.749404 (E_RNA)
where:
Base-Base interactions energy: -431.971
where: short stacking energy: -178.971
Base-Backbone interact. energy: -0.004
local terms energy: -156.774478
where:
bonds (distance) C4'-P energy: -27.601
bonds (distance) P-C4' energy: -22.660
flat angles C4'-P-C4' energy: -30.288
flat angles P-C4'-P energy: -26.949
tors. eta vs tors. theta energy: -49.277
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 311
Temperature: 0.950000
Total energy: -582.476956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.476956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.529440 (E_RNA)
where:
Base-Base interactions energy: -419.994
where: short stacking energy: -162.944
Base-Backbone interact. energy: -0.043
local terms energy: -162.492516
where:
bonds (distance) C4'-P energy: -31.070
bonds (distance) P-C4' energy: -27.238
flat angles C4'-P-C4' energy: -32.791
flat angles P-C4'-P energy: -24.790
tors. eta vs tors. theta energy: -46.603
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 311
Temperature: 1.000000
Total energy: -573.764685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.764685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.965665 (E_RNA)
where:
Base-Base interactions energy: -413.793
where: short stacking energy: -164.093
Base-Backbone interact. energy: -0.281
local terms energy: -159.891604
where:
bonds (distance) C4'-P energy: -26.603
bonds (distance) P-C4' energy: -29.525
flat angles C4'-P-C4' energy: -31.715
flat angles P-C4'-P energy: -23.214
tors. eta vs tors. theta energy: -48.834
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: 8
=====================================
Write number: 311
Temperature: 1.050000
Total energy: -561.779295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.779295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.338262 (E_RNA)
where:
Base-Base interactions energy: -406.446
where: short stacking energy: -166.089
Base-Backbone interact. energy: -0.014
local terms energy: -155.878148
where:
bonds (distance) C4'-P energy: -27.924
bonds (distance) P-C4' energy: -25.313
flat angles C4'-P-C4' energy: -30.302
flat angles P-C4'-P energy: -25.290
tors. eta vs tors. theta energy: -47.049
Dist. restrs. and SS energy: 0.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 311
Temperature: 1.100000
Total energy: -561.540296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.540296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.687138 (E_RNA)
where:
Base-Base interactions energy: -411.582
where: short stacking energy: -160.967
Base-Backbone interact. energy: -0.001
local terms energy: -150.425383
where:
bonds (distance) C4'-P energy: -28.855
bonds (distance) P-C4' energy: -19.138
flat angles C4'-P-C4' energy: -29.976
flat angles P-C4'-P energy: -26.176
tors. eta vs tors. theta energy: -46.281
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 311
Temperature: 1.150000
Total energy: -556.420549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.420549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.709449 (E_RNA)
where:
Base-Base interactions energy: -408.738
where: short stacking energy: -154.879
Base-Backbone interact. energy: -0.240
local terms energy: -147.731234
where:
bonds (distance) C4'-P energy: -23.204
bonds (distance) P-C4' energy: -31.489
flat angles C4'-P-C4' energy: -24.952
flat angles P-C4'-P energy: -18.426
tors. eta vs tors. theta energy: -49.660
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: 7, replica: 1
=====================================
Write number: 311
Temperature: 1.200000
Total energy: -534.386253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.386253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.721645 (E_RNA)
where:
Base-Base interactions energy: -394.035
where: short stacking energy: -154.161
Base-Backbone interact. energy: -0.006
local terms energy: -140.679940
where:
bonds (distance) C4'-P energy: -21.726
bonds (distance) P-C4' energy: -22.945
flat angles C4'-P-C4' energy: -29.200
flat angles P-C4'-P energy: -20.940
tors. eta vs tors. theta energy: -45.870
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: 8, replica: 9
=====================================
Write number: 311
Temperature: 1.250000
Total energy: -533.205681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.205681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.374208 (E_RNA)
where:
Base-Base interactions energy: -402.215
where: short stacking energy: -158.073
Base-Backbone interact. energy: -0.189
local terms energy: -130.970449
where:
bonds (distance) C4'-P energy: -24.526
bonds (distance) P-C4' energy: -22.011
flat angles C4'-P-C4' energy: -29.217
flat angles P-C4'-P energy: -13.559
tors. eta vs tors. theta energy: -41.657
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: 311
Temperature: 1.300000
Total energy: -527.141472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.141472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.518368 (E_RNA)
where:
Base-Base interactions energy: -383.404
where: short stacking energy: -146.276
Base-Backbone interact. energy: -0.477
local terms energy: -143.637458
where:
bonds (distance) C4'-P energy: -19.189
bonds (distance) P-C4' energy: -29.281
flat angles C4'-P-C4' energy: -32.071
flat angles P-C4'-P energy: -20.804
tors. eta vs tors. theta energy: -42.294
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: 10, replica: 10
=====================================
Write number: 311
Temperature: 1.350000
Total energy: -458.829065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.829065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.210590 (E_RNA)
where:
Base-Base interactions energy: -338.861
where: short stacking energy: -123.157
Base-Backbone interact. energy: -1.111
local terms energy: -122.238875
where:
bonds (distance) C4'-P energy: -25.671
bonds (distance) P-C4' energy: -25.735
flat angles C4'-P-C4' energy: -26.990
flat angles P-C4'-P energy: -13.636
tors. eta vs tors. theta energy: -30.206
Dist. restrs. and SS energy: 3.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 312
Temperature: 0.900000
Total energy: -590.110255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.110255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.278629 (E_RNA)
where:
Base-Base interactions energy: -423.083
where: short stacking energy: -169.269
Base-Backbone interact. energy: -0.451
local terms energy: -167.685361
where:
bonds (distance) C4'-P energy: -21.503
bonds (distance) P-C4' energy: -31.964
flat angles C4'-P-C4' energy: -34.621
flat angles P-C4'-P energy: -28.417
tors. eta vs tors. theta energy: -51.180
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.941 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 312
Temperature: 0.950000
Total energy: -579.544390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.544390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.155032 (E_RNA)
where:
Base-Base interactions energy: -419.194
where: short stacking energy: -169.235
Base-Backbone interact. energy: -0.814
local terms energy: -160.146834
where:
bonds (distance) C4'-P energy: -23.842
bonds (distance) P-C4' energy: -31.803
flat angles C4'-P-C4' energy: -33.715
flat angles P-C4'-P energy: -24.232
tors. eta vs tors. theta energy: -46.554
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: 8
=====================================
Write number: 312
Temperature: 1.000000
Total energy: -576.335255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.335255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.529173 (E_RNA)
where:
Base-Base interactions energy: -412.712
where: short stacking energy: -163.057
Base-Backbone interact. energy: -0.218
local terms energy: -163.599335
where:
bonds (distance) C4'-P energy: -30.653
bonds (distance) P-C4' energy: -29.037
flat angles C4'-P-C4' energy: -32.993
flat angles P-C4'-P energy: -21.929
tors. eta vs tors. theta energy: -48.987
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 312
Temperature: 1.050000
Total energy: -559.480642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.480642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.636127 (E_RNA)
where:
Base-Base interactions energy: -413.011
where: short stacking energy: -164.297
Base-Backbone interact. energy: -0.054
local terms energy: -146.571426
where:
bonds (distance) C4'-P energy: -24.251
bonds (distance) P-C4' energy: -25.934
flat angles C4'-P-C4' energy: -31.812
flat angles P-C4'-P energy: -17.517
tors. eta vs tors. theta energy: -47.057
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: 6
=====================================
Write number: 312
Temperature: 1.100000
Total energy: -553.210829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.210829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.598837 (E_RNA)
where:
Base-Base interactions energy: -404.347
where: short stacking energy: -163.170
Base-Backbone interact. energy: -0.630
local terms energy: -148.621565
where:
bonds (distance) C4'-P energy: -27.713
bonds (distance) P-C4' energy: -26.535
flat angles C4'-P-C4' energy: -29.855
flat angles P-C4'-P energy: -18.978
tors. eta vs tors. theta energy: -45.542
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 312
Temperature: 1.150000
Total energy: -550.829573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.829573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.443638 (E_RNA)
where:
Base-Base interactions energy: -399.422
where: short stacking energy: -157.233
Base-Backbone interact. energy: -0.001
local terms energy: -152.021204
where:
bonds (distance) C4'-P energy: -22.014
bonds (distance) P-C4' energy: -24.362
flat angles C4'-P-C4' energy: -32.467
flat angles P-C4'-P energy: -24.456
tors. eta vs tors. theta energy: -48.723
Dist. restrs. and SS energy: 0.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 312
Temperature: 1.200000
Total energy: -533.699199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.699199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.122993 (E_RNA)
where:
Base-Base interactions energy: -383.823
where: short stacking energy: -144.792
Base-Backbone interact. energy: -0.359
local terms energy: -149.940619
where:
bonds (distance) C4'-P energy: -30.046
bonds (distance) P-C4' energy: -27.735
flat angles C4'-P-C4' energy: -30.568
flat angles P-C4'-P energy: -20.084
tors. eta vs tors. theta energy: -41.506
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 312
Temperature: 1.250000
Total energy: -519.217569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.217569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.336573 (E_RNA)
where:
Base-Base interactions energy: -394.532
where: short stacking energy: -150.756
Base-Backbone interact. energy: -0.006
local terms energy: -124.798860
where:
bonds (distance) C4'-P energy: -18.625
bonds (distance) P-C4' energy: -19.763
flat angles C4'-P-C4' energy: -26.936
flat angles P-C4'-P energy: -18.269
tors. eta vs tors. theta energy: -41.206
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: 9, replica: 4
=====================================
Write number: 312
Temperature: 1.300000
Total energy: -530.903693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.903693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.383716 (E_RNA)
where:
Base-Base interactions energy: -395.927
where: short stacking energy: -157.958
Base-Backbone interact. energy: -0.238
local terms energy: -135.218579
where:
bonds (distance) C4'-P energy: -21.592
bonds (distance) P-C4' energy: -18.221
flat angles C4'-P-C4' energy: -28.574
flat angles P-C4'-P energy: -19.299
tors. eta vs tors. theta energy: -47.533
Dist. restrs. and SS energy: 0.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 312
Temperature: 1.350000
Total energy: -435.036982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.036982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.193992 (E_RNA)
where:
Base-Base interactions energy: -323.992
where: short stacking energy: -114.835
Base-Backbone interact. energy: -1.326
local terms energy: -111.876161
where:
bonds (distance) C4'-P energy: -25.334
bonds (distance) P-C4' energy: -21.582
flat angles C4'-P-C4' energy: -19.553
flat angles P-C4'-P energy: -16.044
tors. eta vs tors. theta energy: -29.363
Dist. restrs. and SS energy: 2.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 313
Temperature: 0.900000
Total energy: -592.887142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.887142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.193577 (E_RNA)
where:
Base-Base interactions energy: -427.256
where: short stacking energy: -176.298
Base-Backbone interact. energy: -0.124
local terms energy: -167.228254
where:
bonds (distance) C4'-P energy: -29.954
bonds (distance) P-C4' energy: -25.531
flat angles C4'-P-C4' energy: -35.374
flat angles P-C4'-P energy: -25.500
tors. eta vs tors. theta energy: -50.869
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.415 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 313
Temperature: 0.950000
Total energy: -581.817097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.817097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.978582 (E_RNA)
where:
Base-Base interactions energy: -423.375
where: short stacking energy: -161.759
Base-Backbone interact. energy: -0.042
local terms energy: -158.561647
where:
bonds (distance) C4'-P energy: -31.782
bonds (distance) P-C4' energy: -26.218
flat angles C4'-P-C4' energy: -29.659
flat angles P-C4'-P energy: -22.724
tors. eta vs tors. theta energy: -48.179
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: 5
=====================================
Write number: 313
Temperature: 1.000000
Total energy: -581.184153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.184153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.238567 (E_RNA)
where:
Base-Base interactions energy: -421.396
where: short stacking energy: -167.341
Base-Backbone interact. energy: -0.622
local terms energy: -159.221065
where:
bonds (distance) C4'-P energy: -27.465
bonds (distance) P-C4' energy: -26.680
flat angles C4'-P-C4' energy: -30.309
flat angles P-C4'-P energy: -24.710
tors. eta vs tors. theta energy: -50.056
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 313
Temperature: 1.050000
Total energy: -556.707183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.707183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.074482 (E_RNA)
where:
Base-Base interactions energy: -400.706
where: short stacking energy: -149.750
Base-Backbone interact. energy: -0.769
local terms energy: -155.598788
where:
bonds (distance) C4'-P energy: -26.358
bonds (distance) P-C4' energy: -29.510
flat angles C4'-P-C4' energy: -34.324
flat angles P-C4'-P energy: -22.579
tors. eta vs tors. theta energy: -42.828
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: 3
=====================================
Write number: 313
Temperature: 1.100000
Total energy: -554.518663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.518663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.076399 (E_RNA)
where:
Base-Base interactions energy: -403.015
where: short stacking energy: -159.433
Base-Backbone interact. energy: -0.283
local terms energy: -151.779099
where:
bonds (distance) C4'-P energy: -23.357
bonds (distance) P-C4' energy: -29.521
flat angles C4'-P-C4' energy: -28.281
flat angles P-C4'-P energy: -23.762
tors. eta vs tors. theta energy: -46.858
Dist. restrs. and SS energy: 0.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 313
Temperature: 1.150000
Total energy: -553.892526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.892526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.240176 (E_RNA)
where:
Base-Base interactions energy: -408.581
where: short stacking energy: -167.122
Base-Backbone interact. energy: -0.041
local terms energy: -145.919994
where:
bonds (distance) C4'-P energy: -22.376
bonds (distance) P-C4' energy: -25.307
flat angles C4'-P-C4' energy: -31.998
flat angles P-C4'-P energy: -19.889
tors. eta vs tors. theta energy: -46.350
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 313
Temperature: 1.200000
Total energy: -547.695956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.695956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.328549 (E_RNA)
where:
Base-Base interactions energy: -392.929
where: short stacking energy: -150.748
Base-Backbone interact. energy: -0.067
local terms energy: -155.833200
where:
bonds (distance) C4'-P energy: -27.672
bonds (distance) P-C4' energy: -26.898
flat angles C4'-P-C4' energy: -31.783
flat angles P-C4'-P energy: -24.464
tors. eta vs tors. theta energy: -45.017
Dist. restrs. and SS energy: 0.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 313
Temperature: 1.250000
Total energy: -531.594679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.594679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.802722 (E_RNA)
where:
Base-Base interactions energy: -388.220
where: short stacking energy: -145.032
Base-Backbone interact. energy: -0.046
local terms energy: -143.537057
where:
bonds (distance) C4'-P energy: -26.497
bonds (distance) P-C4' energy: -21.877
flat angles C4'-P-C4' energy: -29.482
flat angles P-C4'-P energy: -21.387
tors. eta vs tors. theta energy: -44.294
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: 9
=====================================
Write number: 313
Temperature: 1.300000
Total energy: -532.380425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.380425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.609068 (E_RNA)
where:
Base-Base interactions energy: -382.571
where: short stacking energy: -155.451
Base-Backbone interact. energy: -0.003
local terms energy: -150.034557
where:
bonds (distance) C4'-P energy: -23.048
bonds (distance) P-C4' energy: -27.863
flat angles C4'-P-C4' energy: -30.053
flat angles P-C4'-P energy: -23.841
tors. eta vs tors. theta energy: -45.231
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: 10
=====================================
Write number: 313
Temperature: 1.350000
Total energy: -461.231533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.231533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.252080 (E_RNA)
where:
Base-Base interactions energy: -350.047
where: short stacking energy: -129.343
Base-Backbone interact. energy: -0.693
local terms energy: -112.512444
where:
bonds (distance) C4'-P energy: -22.762
bonds (distance) P-C4' energy: -21.779
flat angles C4'-P-C4' energy: -23.074
flat angles P-C4'-P energy: -17.350
tors. eta vs tors. theta energy: -27.547
Dist. restrs. and SS energy: 2.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 314
Temperature: 0.900000
Total energy: -594.417272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.417272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.607235 (E_RNA)
where:
Base-Base interactions energy: -426.925
where: short stacking energy: -174.167
Base-Backbone interact. energy: -0.243
local terms energy: -167.438940
where:
bonds (distance) C4'-P energy: -28.366
bonds (distance) P-C4' energy: -33.253
flat angles C4'-P-C4' energy: -30.998
flat angles P-C4'-P energy: -27.358
tors. eta vs tors. theta energy: -47.465
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 314
Temperature: 0.950000
Total energy: -585.552367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.552367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.695107 (E_RNA)
where:
Base-Base interactions energy: -423.980
where: short stacking energy: -176.025
Base-Backbone interact. energy: -0.296
local terms energy: -161.461633
where:
bonds (distance) C4'-P energy: -24.651
bonds (distance) P-C4' energy: -30.479
flat angles C4'-P-C4' energy: -34.578
flat angles P-C4'-P energy: -22.386
tors. eta vs tors. theta energy: -49.367
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 314
Temperature: 1.000000
Total energy: -570.496753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.496753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.228411 (E_RNA)
where:
Base-Base interactions energy: -416.539
where: short stacking energy: -162.910
Base-Backbone interact. energy: -0.004
local terms energy: -154.685980
where:
bonds (distance) C4'-P energy: -27.725
bonds (distance) P-C4' energy: -20.441
flat angles C4'-P-C4' energy: -35.867
flat angles P-C4'-P energy: -22.462
tors. eta vs tors. theta energy: -48.191
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: 5
=====================================
Write number: 314
Temperature: 1.050000
Total energy: -576.886073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.886073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.412797 (E_RNA)
where:
Base-Base interactions energy: -426.596
where: short stacking energy: -170.889
Base-Backbone interact. energy: -1.270
local terms energy: -149.546322
where:
bonds (distance) C4'-P energy: -25.636
bonds (distance) P-C4' energy: -23.296
flat angles C4'-P-C4' energy: -32.137
flat angles P-C4'-P energy: -21.348
tors. eta vs tors. theta energy: -47.130
Dist. restrs. and SS energy: 0.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 314
Temperature: 1.100000
Total energy: -572.518285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.518285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.628143 (E_RNA)
where:
Base-Base interactions energy: -405.650
where: short stacking energy: -162.700
Base-Backbone interact. energy: -0.001
local terms energy: -166.976243
where:
bonds (distance) C4'-P energy: -27.739
bonds (distance) P-C4' energy: -33.103
flat angles C4'-P-C4' energy: -32.683
flat angles P-C4'-P energy: -24.948
tors. eta vs tors. theta energy: -48.504
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: 6, replica: 3
=====================================
Write number: 314
Temperature: 1.150000
Total energy: -550.517850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.517850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.732608 (E_RNA)
where:
Base-Base interactions energy: -392.207
where: short stacking energy: -154.862
Base-Backbone interact. energy: -0.656
local terms energy: -157.870106
where:
bonds (distance) C4'-P energy: -28.871
bonds (distance) P-C4' energy: -30.263
flat angles C4'-P-C4' energy: -29.978
flat angles P-C4'-P energy: -22.615
tors. eta vs tors. theta energy: -46.143
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 314
Temperature: 1.200000
Total energy: -541.828096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.828096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.392067 (E_RNA)
where:
Base-Base interactions energy: -399.663
where: short stacking energy: -156.884
Base-Backbone interact. energy: -1.162
local terms energy: -141.566642
where:
bonds (distance) C4'-P energy: -20.574
bonds (distance) P-C4' energy: -23.361
flat angles C4'-P-C4' energy: -28.853
flat angles P-C4'-P energy: -21.922
tors. eta vs tors. theta energy: -46.856
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: 8, replica: 4
=====================================
Write number: 314
Temperature: 1.250000
Total energy: -541.507212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.507212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.796117 (E_RNA)
where:
Base-Base interactions energy: -398.189
where: short stacking energy: -157.592
Base-Backbone interact. energy: -0.002
local terms energy: -143.605605
where:
bonds (distance) C4'-P energy: -16.945
bonds (distance) P-C4' energy: -30.834
flat angles C4'-P-C4' energy: -32.271
flat angles P-C4'-P energy: -15.830
tors. eta vs tors. theta energy: -47.725
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 314
Temperature: 1.300000
Total energy: -524.915443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.915443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.213791 (E_RNA)
where:
Base-Base interactions energy: -390.577
where: short stacking energy: -149.995
Base-Backbone interact. energy: -0.049
local terms energy: -134.587165
where:
bonds (distance) C4'-P energy: -26.455
bonds (distance) P-C4' energy: -21.990
flat angles C4'-P-C4' energy: -26.515
flat angles P-C4'-P energy: -17.121
tors. eta vs tors. theta energy: -42.505
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: 10
=====================================
Write number: 314
Temperature: 1.350000
Total energy: -465.061086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.061086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.221398 (E_RNA)
where:
Base-Base interactions energy: -347.600
where: short stacking energy: -126.621
Base-Backbone interact. energy: 1.787
local terms energy: -120.426185
where:
bonds (distance) C4'-P energy: -18.869
bonds (distance) P-C4' energy: -23.029
flat angles C4'-P-C4' energy: -26.931
flat angles P-C4'-P energy: -17.137
tors. eta vs tors. theta energy: -34.460
Dist. restrs. and SS energy: 1.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 315
Temperature: 0.900000
Total energy: -586.807949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.807949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.874526 (E_RNA)
where:
Base-Base interactions energy: -422.443
where: short stacking energy: -161.495
Base-Backbone interact. energy: -0.481
local terms energy: -163.950331
where:
bonds (distance) C4'-P energy: -28.042
bonds (distance) P-C4' energy: -31.138
flat angles C4'-P-C4' energy: -31.293
flat angles P-C4'-P energy: -24.806
tors. eta vs tors. theta energy: -48.671
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: 2, replica: 6
=====================================
Write number: 315
Temperature: 0.950000
Total energy: -577.769327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.769327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.816075 (E_RNA)
where:
Base-Base interactions energy: -416.698
where: short stacking energy: -160.860
Base-Backbone interact. energy: -0.575
local terms energy: -160.543131
where:
bonds (distance) C4'-P energy: -28.106
bonds (distance) P-C4' energy: -29.021
flat angles C4'-P-C4' energy: -32.858
flat angles P-C4'-P energy: -25.740
tors. eta vs tors. theta energy: -44.818
Dist. restrs. and SS energy: 0.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 315
Temperature: 1.000000
Total energy: -582.030124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.030124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.391220 (E_RNA)
where:
Base-Base interactions energy: -422.423
where: short stacking energy: -170.538
Base-Backbone interact. energy: -0.296
local terms energy: -159.672634
where:
bonds (distance) C4'-P energy: -31.842
bonds (distance) P-C4' energy: -23.032
flat angles C4'-P-C4' energy: -30.112
flat angles P-C4'-P energy: -24.431
tors. eta vs tors. theta energy: -50.256
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 315
Temperature: 1.050000
Total energy: -572.415832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.415832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.664145 (E_RNA)
where:
Base-Base interactions energy: -415.881
where: short stacking energy: -167.776
Base-Backbone interact. energy: -0.880
local terms energy: -155.903482
where:
bonds (distance) C4'-P energy: -23.535
bonds (distance) P-C4' energy: -24.780
flat angles C4'-P-C4' energy: -34.745
flat angles P-C4'-P energy: -24.085
tors. eta vs tors. theta energy: -48.759
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: 5
=====================================
Write number: 315
Temperature: 1.100000
Total energy: -567.608796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.608796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.857326 (E_RNA)
where:
Base-Base interactions energy: -412.856
where: short stacking energy: -160.131
Base-Backbone interact. energy: -0.367
local terms energy: -155.475612
where:
bonds (distance) C4'-P energy: -28.988
bonds (distance) P-C4' energy: -27.436
flat angles C4'-P-C4' energy: -29.520
flat angles P-C4'-P energy: -23.672
tors. eta vs tors. theta energy: -45.860
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.841 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 315
Temperature: 1.150000
Total energy: -566.865579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.865579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.343623 (E_RNA)
where:
Base-Base interactions energy: -407.010
where: short stacking energy: -163.703
Base-Backbone interact. energy: -0.000
local terms energy: -160.333704
where:
bonds (distance) C4'-P energy: -27.696
bonds (distance) P-C4' energy: -28.480
flat angles C4'-P-C4' energy: -28.540
flat angles P-C4'-P energy: -26.360
tors. eta vs tors. theta energy: -49.257
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: 2
=====================================
Write number: 315
Temperature: 1.200000
Total energy: -546.690403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.690403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.469180 (E_RNA)
where:
Base-Base interactions energy: -400.519
where: short stacking energy: -158.404
Base-Backbone interact. energy: -0.001
local terms energy: -147.435280
where:
bonds (distance) C4'-P energy: -20.756
bonds (distance) P-C4' energy: -27.712
flat angles C4'-P-C4' energy: -29.871
flat angles P-C4'-P energy: -21.292
tors. eta vs tors. theta energy: -47.804
Dist. restrs. and SS energy: 0.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 315
Temperature: 1.250000
Total energy: -556.448383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.448383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.798987 (E_RNA)
where:
Base-Base interactions energy: -412.264
where: short stacking energy: -167.556
Base-Backbone interact. energy: -0.002
local terms energy: -144.532994
where:
bonds (distance) C4'-P energy: -18.820
bonds (distance) P-C4' energy: -23.956
flat angles C4'-P-C4' energy: -29.946
flat angles P-C4'-P energy: -21.639
tors. eta vs tors. theta energy: -50.172
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 315
Temperature: 1.300000
Total energy: -544.229724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.229724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.920189 (E_RNA)
where:
Base-Base interactions energy: -395.916
where: short stacking energy: -157.084
Base-Backbone interact. energy: -0.002
local terms energy: -149.002320
where:
bonds (distance) C4'-P energy: -14.846
bonds (distance) P-C4' energy: -30.238
flat angles C4'-P-C4' energy: -31.004
flat angles P-C4'-P energy: -23.389
tors. eta vs tors. theta energy: -49.524
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: 10, replica: 10
=====================================
Write number: 315
Temperature: 1.350000
Total energy: -460.164169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.164169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.346515 (E_RNA)
where:
Base-Base interactions energy: -340.401
where: short stacking energy: -127.989
Base-Backbone interact. energy: 0.113
local terms energy: -123.058160
where:
bonds (distance) C4'-P energy: -20.969
bonds (distance) P-C4' energy: -18.863
flat angles C4'-P-C4' energy: -33.733
flat angles P-C4'-P energy: -17.765
tors. eta vs tors. theta energy: -31.727
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: 1, replica: 8
=====================================
Write number: 316
Temperature: 0.900000
Total energy: -598.507786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.507786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.645578 (E_RNA)
where:
Base-Base interactions energy: -436.271
where: short stacking energy: -176.945
Base-Backbone interact. energy: -0.006
local terms energy: -162.368635
where:
bonds (distance) C4'-P energy: -28.288
bonds (distance) P-C4' energy: -27.113
flat angles C4'-P-C4' energy: -34.980
flat angles P-C4'-P energy: -22.842
tors. eta vs tors. theta energy: -49.146
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: 6
=====================================
Write number: 316
Temperature: 0.950000
Total energy: -591.826485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.826485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.386904 (E_RNA)
where:
Base-Base interactions energy: -426.895
where: short stacking energy: -170.116
Base-Backbone interact. energy: -0.002
local terms energy: -165.489939
where:
bonds (distance) C4'-P energy: -30.858
bonds (distance) P-C4' energy: -31.823
flat angles C4'-P-C4' energy: -29.182
flat angles P-C4'-P energy: -24.579
tors. eta vs tors. theta energy: -49.048
Dist. restrs. and SS energy: 0.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 316
Temperature: 1.000000
Total energy: -579.752643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.752643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.980395 (E_RNA)
where:
Base-Base interactions energy: -417.165
where: short stacking energy: -167.876
Base-Backbone interact. energy: -0.001
local terms energy: -163.214832
where:
bonds (distance) C4'-P energy: -28.777
bonds (distance) P-C4' energy: -28.626
flat angles C4'-P-C4' energy: -33.483
flat angles P-C4'-P energy: -26.259
tors. eta vs tors. theta energy: -46.070
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 316
Temperature: 1.050000
Total energy: -567.976879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.976879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.649669 (E_RNA)
where:
Base-Base interactions energy: -415.033
where: short stacking energy: -172.467
Base-Backbone interact. energy: -0.111
local terms energy: -153.505848
where:
bonds (distance) C4'-P energy: -24.092
bonds (distance) P-C4' energy: -23.440
flat angles C4'-P-C4' energy: -31.523
flat angles P-C4'-P energy: -23.185
tors. eta vs tors. theta energy: -51.266
Dist. restrs. and SS energy: 0.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 316
Temperature: 1.100000
Total energy: -564.531254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.531254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.952372 (E_RNA)
where:
Base-Base interactions energy: -413.245
where: short stacking energy: -164.670
Base-Backbone interact. energy: -0.215
local terms energy: -151.492348
where:
bonds (distance) C4'-P energy: -19.550
bonds (distance) P-C4' energy: -29.873
flat angles C4'-P-C4' energy: -33.110
flat angles P-C4'-P energy: -22.725
tors. eta vs tors. theta energy: -46.234
Dist. restrs. and SS energy: 0.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 316
Temperature: 1.150000
Total energy: -554.976734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.976734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.235423 (E_RNA)
where:
Base-Base interactions energy: -403.746
where: short stacking energy: -156.898
Base-Backbone interact. energy: -0.001
local terms energy: -151.488120
where:
bonds (distance) C4'-P energy: -28.256
bonds (distance) P-C4' energy: -22.110
flat angles C4'-P-C4' energy: -31.852
flat angles P-C4'-P energy: -22.223
tors. eta vs tors. theta energy: -47.047
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: 4
=====================================
Write number: 316
Temperature: 1.200000
Total energy: -544.901810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.901810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.064120 (E_RNA)
where:
Base-Base interactions energy: -414.065
where: short stacking energy: -157.433
Base-Backbone interact. energy: -0.085
local terms energy: -131.095400
where:
bonds (distance) C4'-P energy: -21.710
bonds (distance) P-C4' energy: -21.399
flat angles C4'-P-C4' energy: -23.750
flat angles P-C4'-P energy: -18.379
tors. eta vs tors. theta energy: -45.857
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 316
Temperature: 1.250000
Total energy: -543.279852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.279852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.186279 (E_RNA)
where:
Base-Base interactions energy: -396.396
where: short stacking energy: -160.595
Base-Backbone interact. energy: -0.003
local terms energy: -147.787452
where:
bonds (distance) C4'-P energy: -26.089
bonds (distance) P-C4' energy: -30.249
flat angles C4'-P-C4' energy: -29.290
flat angles P-C4'-P energy: -15.898
tors. eta vs tors. theta energy: -46.262
Dist. restrs. and SS energy: 0.906 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 316
Temperature: 1.300000
Total energy: -531.309105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.309105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.468506 (E_RNA)
where:
Base-Base interactions energy: -395.976
where: short stacking energy: -149.236
Base-Backbone interact. energy: -0.408
local terms energy: -135.084329
where:
bonds (distance) C4'-P energy: -19.399
bonds (distance) P-C4' energy: -23.285
flat angles C4'-P-C4' energy: -29.528
flat angles P-C4'-P energy: -16.602
tors. eta vs tors. theta energy: -46.270
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: 10, replica: 10
=====================================
Write number: 316
Temperature: 1.350000
Total energy: -454.673331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.673331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.031713 (E_RNA)
where:
Base-Base interactions energy: -328.630
where: short stacking energy: -124.259
Base-Backbone interact. energy: -0.413
local terms energy: -127.988225
where:
bonds (distance) C4'-P energy: -23.855
bonds (distance) P-C4' energy: -22.672
flat angles C4'-P-C4' energy: -29.641
flat angles P-C4'-P energy: -18.609
tors. eta vs tors. theta energy: -33.210
Dist. restrs. and SS energy: 2.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 317
Temperature: 0.900000
Total energy: -587.511902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.511902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.641856 (E_RNA)
where:
Base-Base interactions energy: -427.575
where: short stacking energy: -171.152
Base-Backbone interact. energy: -0.004
local terms energy: -160.063255
where:
bonds (distance) C4'-P energy: -27.866
bonds (distance) P-C4' energy: -29.208
flat angles C4'-P-C4' energy: -34.786
flat angles P-C4'-P energy: -21.452
tors. eta vs tors. theta energy: -46.751
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: 2, replica: 1
=====================================
Write number: 317
Temperature: 0.950000
Total energy: -582.807183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.807183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.978235 (E_RNA)
where:
Base-Base interactions energy: -419.023
where: short stacking energy: -173.285
Base-Backbone interact. energy: -0.001
local terms energy: -163.954130
where:
bonds (distance) C4'-P energy: -31.020
bonds (distance) P-C4' energy: -31.149
flat angles C4'-P-C4' energy: -28.404
flat angles P-C4'-P energy: -26.076
tors. eta vs tors. theta energy: -47.304
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: 3, replica: 6
=====================================
Write number: 317
Temperature: 1.000000
Total energy: -591.862902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.862902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.112532 (E_RNA)
where:
Base-Base interactions energy: -430.595
where: short stacking energy: -167.101
Base-Backbone interact. energy: -0.008
local terms energy: -161.509161
where:
bonds (distance) C4'-P energy: -28.549
bonds (distance) P-C4' energy: -28.486
flat angles C4'-P-C4' energy: -32.570
flat angles P-C4'-P energy: -25.849
tors. eta vs tors. theta energy: -46.056
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: 7
=====================================
Write number: 317
Temperature: 1.050000
Total energy: -565.396134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.396134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.646383 (E_RNA)
where:
Base-Base interactions energy: -415.731
where: short stacking energy: -169.362
Base-Backbone interact. energy: -0.296
local terms energy: -150.419664
where:
bonds (distance) C4'-P energy: -24.059
bonds (distance) P-C4' energy: -24.620
flat angles C4'-P-C4' energy: -33.994
flat angles P-C4'-P energy: -22.031
tors. eta vs tors. theta energy: -45.715
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.800 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 317
Temperature: 1.100000
Total energy: -562.204920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.204920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.544418 (E_RNA)
where:
Base-Base interactions energy: -405.733
where: short stacking energy: -163.587
Base-Backbone interact. energy: -1.031
local terms energy: -155.780864
where:
bonds (distance) C4'-P energy: -26.520
bonds (distance) P-C4' energy: -28.596
flat angles C4'-P-C4' energy: -31.656
flat angles P-C4'-P energy: -21.819
tors. eta vs tors. theta energy: -47.189
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: 4
=====================================
Write number: 317
Temperature: 1.150000
Total energy: -541.024707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.024707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.496893 (E_RNA)
where:
Base-Base interactions energy: -400.546
where: short stacking energy: -156.692
Base-Backbone interact. energy: -0.211
local terms energy: -141.311201
where:
bonds (distance) C4'-P energy: -24.067
bonds (distance) P-C4' energy: -28.511
flat angles C4'-P-C4' energy: -29.878
flat angles P-C4'-P energy: -14.688
tors. eta vs tors. theta energy: -44.167
Dist. restrs. and SS energy: 0.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 317
Temperature: 1.200000
Total energy: -537.858743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.858743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.309781 (E_RNA)
where:
Base-Base interactions energy: -390.400
where: short stacking energy: -163.717
Base-Backbone interact. energy: -1.333
local terms energy: -146.577369
where:
bonds (distance) C4'-P energy: -23.096
bonds (distance) P-C4' energy: -26.275
flat angles C4'-P-C4' energy: -30.972
flat angles P-C4'-P energy: -18.193
tors. eta vs tors. theta energy: -48.041
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: 8, replica: 2
=====================================
Write number: 317
Temperature: 1.250000
Total energy: -549.830162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.830162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.409453 (E_RNA)
where:
Base-Base interactions energy: -394.772
where: short stacking energy: -154.936
Base-Backbone interact. energy: -0.592
local terms energy: -155.045715
where:
bonds (distance) C4'-P energy: -24.903
bonds (distance) P-C4' energy: -30.168
flat angles C4'-P-C4' energy: -29.004
flat angles P-C4'-P energy: -25.735
tors. eta vs tors. theta energy: -45.237
Dist. restrs. and SS energy: 0.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 317
Temperature: 1.300000
Total energy: -535.642481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.642481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.709932 (E_RNA)
where:
Base-Base interactions energy: -384.190
where: short stacking energy: -145.018
Base-Backbone interact. energy: -0.163
local terms energy: -151.356246
where:
bonds (distance) C4'-P energy: -24.883
bonds (distance) P-C4' energy: -29.855
flat angles C4'-P-C4' energy: -28.966
flat angles P-C4'-P energy: -26.348
tors. eta vs tors. theta energy: -41.304
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: 10, replica: 10
=====================================
Write number: 317
Temperature: 1.350000
Total energy: -457.425153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.425153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.180295 (E_RNA)
where:
Base-Base interactions energy: -346.220
where: short stacking energy: -131.547
Base-Backbone interact. energy: 1.253
local terms energy: -114.213389
where:
bonds (distance) C4'-P energy: -22.994
bonds (distance) P-C4' energy: -20.511
flat angles C4'-P-C4' energy: -26.889
flat angles P-C4'-P energy: -14.859
tors. eta vs tors. theta energy: -28.960
Dist. restrs. and SS energy: 1.755 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 318
Temperature: 0.900000
Total energy: -594.111355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.111355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.169989 (E_RNA)
where:
Base-Base interactions energy: -429.453
where: short stacking energy: -171.743
Base-Backbone interact. energy: -0.004
local terms energy: -164.774522
where:
bonds (distance) C4'-P energy: -30.715
bonds (distance) P-C4' energy: -28.736
flat angles C4'-P-C4' energy: -30.196
flat angles P-C4'-P energy: -23.815
tors. eta vs tors. theta energy: -51.313
Dist. restrs. and SS energy: 0.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 318
Temperature: 0.950000
Total energy: -590.221291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.221291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.380031 (E_RNA)
where:
Base-Base interactions energy: -428.109
where: short stacking energy: -172.212
Base-Backbone interact. energy: -0.004
local terms energy: -162.266442
where:
bonds (distance) C4'-P energy: -28.338
bonds (distance) P-C4' energy: -26.162
flat angles C4'-P-C4' energy: -31.988
flat angles P-C4'-P energy: -24.392
tors. eta vs tors. theta energy: -51.386
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 318
Temperature: 1.000000
Total energy: -575.005679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.005679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.378168 (E_RNA)
where:
Base-Base interactions energy: -423.333
where: short stacking energy: -167.068
Base-Backbone interact. energy: -0.002
local terms energy: -152.317442
where:
bonds (distance) C4'-P energy: -27.636
bonds (distance) P-C4' energy: -23.001
flat angles C4'-P-C4' energy: -33.173
flat angles P-C4'-P energy: -20.230
tors. eta vs tors. theta energy: -48.277
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 318
Temperature: 1.050000
Total energy: -568.260395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.260395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.390959 (E_RNA)
where:
Base-Base interactions energy: -414.448
where: short stacking energy: -167.508
Base-Backbone interact. energy: -0.000
local terms energy: -153.942821
where:
bonds (distance) C4'-P energy: -30.228
bonds (distance) P-C4' energy: -25.013
flat angles C4'-P-C4' energy: -29.786
flat angles P-C4'-P energy: -21.502
tors. eta vs tors. theta energy: -47.414
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: 5, replica: 4
=====================================
Write number: 318
Temperature: 1.100000
Total energy: -554.044044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.044044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.184490 (E_RNA)
where:
Base-Base interactions energy: -410.680
where: short stacking energy: -163.417
Base-Backbone interact. energy: -0.001
local terms energy: -143.503002
where:
bonds (distance) C4'-P energy: -23.395
bonds (distance) P-C4' energy: -17.246
flat angles C4'-P-C4' energy: -29.983
flat angles P-C4'-P energy: -25.887
tors. eta vs tors. theta energy: -46.993
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: 3
=====================================
Write number: 318
Temperature: 1.150000
Total energy: -536.197434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.197434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.714122 (E_RNA)
where:
Base-Base interactions energy: -395.041
where: short stacking energy: -158.731
Base-Backbone interact. energy: -0.016
local terms energy: -142.945496
where:
bonds (distance) C4'-P energy: -17.194
bonds (distance) P-C4' energy: -28.632
flat angles C4'-P-C4' energy: -31.180
flat angles P-C4'-P energy: -18.891
tors. eta vs tors. theta energy: -47.048
Dist. restrs. and SS energy: 0.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.289 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 318
Temperature: 1.200000
Total energy: -547.615353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.615353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.944977 (E_RNA)
where:
Base-Base interactions energy: -398.806
where: short stacking energy: -155.700
Base-Backbone interact. energy: -0.002
local terms energy: -149.137242
where:
bonds (distance) C4'-P energy: -23.515
bonds (distance) P-C4' energy: -26.113
flat angles C4'-P-C4' energy: -34.828
flat angles P-C4'-P energy: -19.105
tors. eta vs tors. theta energy: -45.576
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 318
Temperature: 1.250000
Total energy: -531.747769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.747769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.124155 (E_RNA)
where:
Base-Base interactions energy: -380.550
where: short stacking energy: -151.937
Base-Backbone interact. energy: -0.056
local terms energy: -151.519056
where:
bonds (distance) C4'-P energy: -27.373
bonds (distance) P-C4' energy: -29.626
flat angles C4'-P-C4' energy: -32.075
flat angles P-C4'-P energy: -18.114
tors. eta vs tors. theta energy: -44.332
Dist. restrs. and SS energy: 0.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 318
Temperature: 1.300000
Total energy: -523.689533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.689533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.410426 (E_RNA)
where:
Base-Base interactions energy: -386.105
where: short stacking energy: -145.960
Base-Backbone interact. energy: -0.014
local terms energy: -138.291069
where:
bonds (distance) C4'-P energy: -23.218
bonds (distance) P-C4' energy: -28.616
flat angles C4'-P-C4' energy: -21.714
flat angles P-C4'-P energy: -21.037
tors. eta vs tors. theta energy: -43.706
Dist. restrs. and SS energy: 0.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 318
Temperature: 1.350000
Total energy: -445.233078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.233078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.494073 (E_RNA)
where:
Base-Base interactions energy: -330.321
where: short stacking energy: -135.318
Base-Backbone interact. energy: -0.680
local terms energy: -116.493288
where:
bonds (distance) C4'-P energy: -24.453
bonds (distance) P-C4' energy: -29.402
flat angles C4'-P-C4' energy: -20.185
flat angles P-C4'-P energy: -10.403
tors. eta vs tors. theta energy: -32.050
Dist. restrs. and SS energy: 2.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 319
Temperature: 0.900000
Total energy: -595.364041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.364041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.575952 (E_RNA)
where:
Base-Base interactions energy: -420.614
where: short stacking energy: -173.684
Base-Backbone interact. energy: -0.002
local terms energy: -174.959291
where:
bonds (distance) C4'-P energy: -31.824
bonds (distance) P-C4' energy: -31.241
flat angles C4'-P-C4' energy: -35.290
flat angles P-C4'-P energy: -26.601
tors. eta vs tors. theta energy: -50.003
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 319
Temperature: 0.950000
Total energy: -579.531899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.531899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.706492 (E_RNA)
where:
Base-Base interactions energy: -423.576
where: short stacking energy: -169.610
Base-Backbone interact. energy: -0.003
local terms energy: -156.127668
where:
bonds (distance) C4'-P energy: -24.106
bonds (distance) P-C4' energy: -31.149
flat angles C4'-P-C4' energy: -31.983
flat angles P-C4'-P energy: -19.291
tors. eta vs tors. theta energy: -49.598
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: 3, replica: 1
=====================================
Write number: 319
Temperature: 1.000000
Total energy: -582.404439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.404439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.551059 (E_RNA)
where:
Base-Base interactions energy: -415.592
where: short stacking energy: -168.867
Base-Backbone interact. energy: -0.041
local terms energy: -166.918002
where:
bonds (distance) C4'-P energy: -32.348
bonds (distance) P-C4' energy: -31.458
flat angles C4'-P-C4' energy: -33.231
flat angles P-C4'-P energy: -21.793
tors. eta vs tors. theta energy: -48.087
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 319
Temperature: 1.050000
Total energy: -576.783240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.783240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.867904 (E_RNA)
where:
Base-Base interactions energy: -420.351
where: short stacking energy: -162.957
Base-Backbone interact. energy: -0.000
local terms energy: -156.516533
where:
bonds (distance) C4'-P energy: -25.029
bonds (distance) P-C4' energy: -28.094
flat angles C4'-P-C4' energy: -32.145
flat angles P-C4'-P energy: -23.523
tors. eta vs tors. theta energy: -47.726
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: 5, replica: 4
=====================================
Write number: 319
Temperature: 1.100000
Total energy: -550.543450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.543450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.887897 (E_RNA)
where:
Base-Base interactions energy: -404.660
where: short stacking energy: -155.246
Base-Backbone interact. energy: -0.014
local terms energy: -146.213620
where:
bonds (distance) C4'-P energy: -26.492
bonds (distance) P-C4' energy: -27.092
flat angles C4'-P-C4' energy: -27.713
flat angles P-C4'-P energy: -20.756
tors. eta vs tors. theta energy: -44.161
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 319
Temperature: 1.150000
Total energy: -548.881163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.881163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.947364 (E_RNA)
where:
Base-Base interactions energy: -394.386
where: short stacking energy: -160.474
Base-Backbone interact. energy: -0.001
local terms energy: -154.559886
where:
bonds (distance) C4'-P energy: -29.622
bonds (distance) P-C4' energy: -29.761
flat angles C4'-P-C4' energy: -28.221
flat angles P-C4'-P energy: -18.055
tors. eta vs tors. theta energy: -48.901
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: 7, replica: 3
=====================================
Write number: 319
Temperature: 1.200000
Total energy: -558.542289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.542289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.692508 (E_RNA)
where:
Base-Base interactions energy: -405.758
where: short stacking energy: -161.570
Base-Backbone interact. energy: -0.007
local terms energy: -152.927998
where:
bonds (distance) C4'-P energy: -29.540
bonds (distance) P-C4' energy: -25.071
flat angles C4'-P-C4' energy: -27.832
flat angles P-C4'-P energy: -23.102
tors. eta vs tors. theta energy: -47.383
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: 9
=====================================
Write number: 319
Temperature: 1.250000
Total energy: -529.122260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.122260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.270033 (E_RNA)
where:
Base-Base interactions energy: -393.785
where: short stacking energy: -155.972
Base-Backbone interact. energy: -0.649
local terms energy: -134.835801
where:
bonds (distance) C4'-P energy: -23.070
bonds (distance) P-C4' energy: -24.416
flat angles C4'-P-C4' energy: -22.095
flat angles P-C4'-P energy: -19.431
tors. eta vs tors. theta energy: -45.824
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: 9, replica: 5
=====================================
Write number: 319
Temperature: 1.300000
Total energy: -520.082298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.082298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.250503 (E_RNA)
where:
Base-Base interactions energy: -381.103
where: short stacking energy: -148.774
Base-Backbone interact. energy: -0.483
local terms energy: -138.664627
where:
bonds (distance) C4'-P energy: -22.147
bonds (distance) P-C4' energy: -21.748
flat angles C4'-P-C4' energy: -29.031
flat angles P-C4'-P energy: -25.127
tors. eta vs tors. theta energy: -40.612
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: 10, replica: 10
=====================================
Write number: 319
Temperature: 1.350000
Total energy: -464.081894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.081894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.733306 (E_RNA)
where:
Base-Base interactions energy: -352.580
where: short stacking energy: -135.472
Base-Backbone interact. energy: 2.152
local terms energy: -115.305895
where:
bonds (distance) C4'-P energy: -18.692
bonds (distance) P-C4' energy: -15.118
flat angles C4'-P-C4' energy: -29.360
flat angles P-C4'-P energy: -19.504
tors. eta vs tors. theta energy: -32.632
Dist. restrs. and SS energy: 1.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 320
Temperature: 0.900000
Total energy: -595.138053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.138053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.452788 (E_RNA)
where:
Base-Base interactions energy: -429.352
where: short stacking energy: -170.602
Base-Backbone interact. energy: -0.033
local terms energy: -166.068122
where:
bonds (distance) C4'-P energy: -26.308
bonds (distance) P-C4' energy: -30.699
flat angles C4'-P-C4' energy: -33.833
flat angles P-C4'-P energy: -25.474
tors. eta vs tors. theta energy: -49.755
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: 8
=====================================
Write number: 320
Temperature: 0.950000
Total energy: -576.863268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.863268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.102256 (E_RNA)
where:
Base-Base interactions energy: -422.223
where: short stacking energy: -165.833
Base-Backbone interact. energy: -0.455
local terms energy: -154.423986
where:
bonds (distance) C4'-P energy: -24.184
bonds (distance) P-C4' energy: -27.973
flat angles C4'-P-C4' energy: -30.075
flat angles P-C4'-P energy: -24.595
tors. eta vs tors. theta energy: -47.597
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 320
Temperature: 1.000000
Total energy: -575.833722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.833722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.024500 (E_RNA)
where:
Base-Base interactions energy: -413.370
where: short stacking energy: -162.217
Base-Backbone interact. energy: -0.003
local terms energy: -162.651621
where:
bonds (distance) C4'-P energy: -27.017
bonds (distance) P-C4' energy: -30.955
flat angles C4'-P-C4' energy: -33.550
flat angles P-C4'-P energy: -21.271
tors. eta vs tors. theta energy: -49.858
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: 1
=====================================
Write number: 320
Temperature: 1.050000
Total energy: -570.226927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.226927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.868335 (E_RNA)
where:
Base-Base interactions energy: -426.437
where: short stacking energy: -171.394
Base-Backbone interact. energy: -0.046
local terms energy: -146.238063
where:
bonds (distance) C4'-P energy: -26.269
bonds (distance) P-C4' energy: -22.991
flat angles C4'-P-C4' energy: -29.653
flat angles P-C4'-P energy: -21.297
tors. eta vs tors. theta energy: -46.028
Dist. restrs. and SS energy: 0.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.853 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 320
Temperature: 1.100000
Total energy: -563.267959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.267959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.484761 (E_RNA)
where:
Base-Base interactions energy: -405.549
where: short stacking energy: -157.202
Base-Backbone interact. energy: -0.047
local terms energy: -157.889383
where:
bonds (distance) C4'-P energy: -26.289
bonds (distance) P-C4' energy: -27.822
flat angles C4'-P-C4' energy: -35.549
flat angles P-C4'-P energy: -23.137
tors. eta vs tors. theta energy: -45.092
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: 4
=====================================
Write number: 320
Temperature: 1.150000
Total energy: -557.460662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.460662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.720080 (E_RNA)
where:
Base-Base interactions energy: -407.946
where: short stacking energy: -161.750
Base-Backbone interact. energy: -0.004
local terms energy: -149.770422
where:
bonds (distance) C4'-P energy: -26.009
bonds (distance) P-C4' energy: -18.301
flat angles C4'-P-C4' energy: -35.413
flat angles P-C4'-P energy: -24.220
tors. eta vs tors. theta energy: -45.827
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: 3
=====================================
Write number: 320
Temperature: 1.200000
Total energy: -556.440407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.440407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.562957 (E_RNA)
where:
Base-Base interactions energy: -400.262
where: short stacking energy: -161.708
Base-Backbone interact. energy: -0.021
local terms energy: -156.279369
where:
bonds (distance) C4'-P energy: -26.147
bonds (distance) P-C4' energy: -24.256
flat angles C4'-P-C4' energy: -31.420
flat angles P-C4'-P energy: -27.566
tors. eta vs tors. theta energy: -46.891
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: 8, replica: 9
=====================================
Write number: 320
Temperature: 1.250000
Total energy: -524.337308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.337308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.789347 (E_RNA)
where:
Base-Base interactions energy: -389.104
where: short stacking energy: -147.958
Base-Backbone interact. energy: -0.018
local terms energy: -135.667528
where:
bonds (distance) C4'-P energy: -28.805
bonds (distance) P-C4' energy: -16.829
flat angles C4'-P-C4' energy: -27.684
flat angles P-C4'-P energy: -18.703
tors. eta vs tors. theta energy: -43.647
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: 5
=====================================
Write number: 320
Temperature: 1.300000
Total energy: -528.834893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.834893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.322523 (E_RNA)
where:
Base-Base interactions energy: -388.906
where: short stacking energy: -153.088
Base-Backbone interact. energy: 0.157
local terms energy: -140.573364
where:
bonds (distance) C4'-P energy: -23.368
bonds (distance) P-C4' energy: -26.571
flat angles C4'-P-C4' energy: -28.376
flat angles P-C4'-P energy: -18.928
tors. eta vs tors. theta energy: -43.330
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: 10, replica: 10
=====================================
Write number: 320
Temperature: 1.350000
Total energy: -466.104773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.104773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.246281 (E_RNA)
where:
Base-Base interactions energy: -351.213
where: short stacking energy: -133.125
Base-Backbone interact. energy: 5.007
local terms energy: -121.555083
where:
bonds (distance) C4'-P energy: -24.686
bonds (distance) P-C4' energy: -28.278
flat angles C4'-P-C4' energy: -17.784
flat angles P-C4'-P energy: -17.224
tors. eta vs tors. theta energy: -33.583
Dist. restrs. and SS energy: 1.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 321
Temperature: 0.900000
Total energy: -599.498755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.498755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.516938 (E_RNA)
where:
Base-Base interactions energy: -429.683
where: short stacking energy: -173.362
Base-Backbone interact. energy: -0.353
local terms energy: -169.621963
where:
bonds (distance) C4'-P energy: -30.140
bonds (distance) P-C4' energy: -27.124
flat angles C4'-P-C4' energy: -33.982
flat angles P-C4'-P energy: -26.673
tors. eta vs tors. theta energy: -51.703
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 321
Temperature: 0.950000
Total energy: -586.468177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.468177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.601576 (E_RNA)
where:
Base-Base interactions energy: -426.855
where: short stacking energy: -172.721
Base-Backbone interact. energy: -0.008
local terms energy: -159.738917
where:
bonds (distance) C4'-P energy: -25.880
bonds (distance) P-C4' energy: -23.650
flat angles C4'-P-C4' energy: -36.393
flat angles P-C4'-P energy: -23.063
tors. eta vs tors. theta energy: -50.752
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: 3, replica: 6
=====================================
Write number: 321
Temperature: 1.000000
Total energy: -572.294669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.294669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.469631 (E_RNA)
where:
Base-Base interactions energy: -418.110
where: short stacking energy: -167.676
Base-Backbone interact. energy: -0.001
local terms energy: -154.358551
where:
bonds (distance) C4'-P energy: -22.254
bonds (distance) P-C4' energy: -27.509
flat angles C4'-P-C4' energy: -32.760
flat angles P-C4'-P energy: -25.383
tors. eta vs tors. theta energy: -46.453
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: 2
=====================================
Write number: 321
Temperature: 1.050000
Total energy: -567.735465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.735465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.199665 (E_RNA)
where:
Base-Base interactions energy: -409.505
where: short stacking energy: -164.930
Base-Backbone interact. energy: -0.004
local terms energy: -158.690780
where:
bonds (distance) C4'-P energy: -27.992
bonds (distance) P-C4' energy: -30.051
flat angles C4'-P-C4' energy: -29.665
flat angles P-C4'-P energy: -19.849
tors. eta vs tors. theta energy: -51.134
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 321
Temperature: 1.100000
Total energy: -558.853713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.853713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.357742 (E_RNA)
where:
Base-Base interactions energy: -392.928
where: short stacking energy: -157.982
Base-Backbone interact. energy: -0.129
local terms energy: -166.819435
where:
bonds (distance) C4'-P energy: -31.832
bonds (distance) P-C4' energy: -29.651
flat angles C4'-P-C4' energy: -32.257
flat angles P-C4'-P energy: -25.986
tors. eta vs tors. theta energy: -47.094
Dist. restrs. and SS energy: 0.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 321
Temperature: 1.150000
Total energy: -567.219272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.219272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.891789 (E_RNA)
where:
Base-Base interactions energy: -410.453
where: short stacking energy: -169.003
Base-Backbone interact. energy: -0.501
local terms energy: -157.127723
where:
bonds (distance) C4'-P energy: -24.901
bonds (distance) P-C4' energy: -25.465
flat angles C4'-P-C4' energy: -33.704
flat angles P-C4'-P energy: -22.554
tors. eta vs tors. theta energy: -50.505
Dist. restrs. and SS energy: 0.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 321
Temperature: 1.200000
Total energy: -550.600226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.600226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.781673 (E_RNA)
where:
Base-Base interactions energy: -406.043
where: short stacking energy: -163.667
Base-Backbone interact. energy: -0.002
local terms energy: -144.736904
where:
bonds (distance) C4'-P energy: -17.913
bonds (distance) P-C4' energy: -25.201
flat angles C4'-P-C4' energy: -32.031
flat angles P-C4'-P energy: -21.147
tors. eta vs tors. theta energy: -48.445
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: 8, replica: 5
=====================================
Write number: 321
Temperature: 1.250000
Total energy: -534.654497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.654497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.099410 (E_RNA)
where:
Base-Base interactions energy: -397.786
where: short stacking energy: -153.954
Base-Backbone interact. energy: -0.007
local terms energy: -137.306536
where:
bonds (distance) C4'-P energy: -14.812
bonds (distance) P-C4' energy: -25.356
flat angles C4'-P-C4' energy: -25.082
flat angles P-C4'-P energy: -23.655
tors. eta vs tors. theta energy: -48.403
Dist. restrs. and SS energy: 0.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 321
Temperature: 1.300000
Total energy: -530.364786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.364786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.705717 (E_RNA)
where:
Base-Base interactions energy: -396.939
where: short stacking energy: -157.816
Base-Backbone interact. energy: -0.080
local terms energy: -133.687323
where:
bonds (distance) C4'-P energy: -24.091
bonds (distance) P-C4' energy: -19.463
flat angles C4'-P-C4' energy: -28.029
flat angles P-C4'-P energy: -19.891
tors. eta vs tors. theta energy: -42.214
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: 10
=====================================
Write number: 321
Temperature: 1.350000
Total energy: -461.952423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.952423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.661783 (E_RNA)
where:
Base-Base interactions energy: -338.669
where: short stacking energy: -127.600
Base-Backbone interact. energy: -0.012
local terms energy: -124.980681
where:
bonds (distance) C4'-P energy: -30.583
bonds (distance) P-C4' energy: -24.596
flat angles C4'-P-C4' energy: -22.227
flat angles P-C4'-P energy: -15.784
tors. eta vs tors. theta energy: -31.791
Dist. restrs. and SS energy: 1.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 322
Temperature: 0.900000
Total energy: -597.323221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.323221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.654003 (E_RNA)
where:
Base-Base interactions energy: -431.267
where: short stacking energy: -176.605
Base-Backbone interact. energy: 0.128
local terms energy: -166.514833
where:
bonds (distance) C4'-P energy: -28.918
bonds (distance) P-C4' energy: -30.739
flat angles C4'-P-C4' energy: -31.186
flat angles P-C4'-P energy: -26.105
tors. eta vs tors. theta energy: -49.566
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: 2, replica: 7
=====================================
Write number: 322
Temperature: 0.950000
Total energy: -583.171735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.171735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.444744 (E_RNA)
where:
Base-Base interactions energy: -421.531
where: short stacking energy: -173.310
Base-Backbone interact. energy: -0.000
local terms energy: -162.300975
where:
bonds (distance) C4'-P energy: -24.575
bonds (distance) P-C4' energy: -25.857
flat angles C4'-P-C4' energy: -35.448
flat angles P-C4'-P energy: -24.980
tors. eta vs tors. theta energy: -51.441
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 322
Temperature: 1.000000
Total energy: -567.804986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.804986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.996390 (E_RNA)
where:
Base-Base interactions energy: -428.089
where: short stacking energy: -169.357
Base-Backbone interact. energy: -0.006
local terms energy: -140.019769
where:
bonds (distance) C4'-P energy: -24.056
bonds (distance) P-C4' energy: -22.844
flat angles C4'-P-C4' energy: -29.078
flat angles P-C4'-P energy: -18.499
tors. eta vs tors. theta energy: -45.542
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 322
Temperature: 1.050000
Total energy: -572.366100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.366100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.524056 (E_RNA)
where:
Base-Base interactions energy: -408.962
where: short stacking energy: -158.419
Base-Backbone interact. energy: -0.043
local terms energy: -163.519542
where:
bonds (distance) C4'-P energy: -30.284
bonds (distance) P-C4' energy: -29.274
flat angles C4'-P-C4' energy: -33.947
flat angles P-C4'-P energy: -20.677
tors. eta vs tors. theta energy: -49.337
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 322
Temperature: 1.100000
Total energy: -561.927180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.927180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.396747 (E_RNA)
where:
Base-Base interactions energy: -416.502
where: short stacking energy: -170.832
Base-Backbone interact. energy: -0.004
local terms energy: -145.890776
where:
bonds (distance) C4'-P energy: -27.503
bonds (distance) P-C4' energy: -23.668
flat angles C4'-P-C4' energy: -27.066
flat angles P-C4'-P energy: -22.479
tors. eta vs tors. theta energy: -45.176
Dist. restrs. and SS energy: 0.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 322
Temperature: 1.150000
Total energy: -547.770595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.770595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.295382 (E_RNA)
where:
Base-Base interactions energy: -404.784
where: short stacking energy: -164.524
Base-Backbone interact. energy: -0.001
local terms energy: -143.762234
where:
bonds (distance) C4'-P energy: -21.196
bonds (distance) P-C4' energy: -26.652
flat angles C4'-P-C4' energy: -27.963
flat angles P-C4'-P energy: -20.493
tors. eta vs tors. theta energy: -47.458
Dist. restrs. and SS energy: 0.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 322
Temperature: 1.200000
Total energy: -542.887391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.887391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.246214 (E_RNA)
where:
Base-Base interactions energy: -402.466
where: short stacking energy: -156.693
Base-Backbone interact. energy: -0.002
local terms energy: -144.504710
where:
bonds (distance) C4'-P energy: -24.576
bonds (distance) P-C4' energy: -26.828
flat angles C4'-P-C4' energy: -28.097
flat angles P-C4'-P energy: -20.892
tors. eta vs tors. theta energy: -44.111
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.727 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 322
Temperature: 1.250000
Total energy: -540.930922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.930922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.292910 (E_RNA)
where:
Base-Base interactions energy: -399.522
where: short stacking energy: -158.952
Base-Backbone interact. energy: -0.001
local terms energy: -141.769891
where:
bonds (distance) C4'-P energy: -15.158
bonds (distance) P-C4' energy: -29.497
flat angles C4'-P-C4' energy: -28.830
flat angles P-C4'-P energy: -20.707
tors. eta vs tors. theta energy: -47.577
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: 9, replica: 9
=====================================
Write number: 322
Temperature: 1.300000
Total energy: -533.750461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.750461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.866552 (E_RNA)
where:
Base-Base interactions energy: -385.396
where: short stacking energy: -147.084
Base-Backbone interact. energy: -0.663
local terms energy: -147.807538
where:
bonds (distance) C4'-P energy: -29.120
bonds (distance) P-C4' energy: -26.937
flat angles C4'-P-C4' energy: -28.111
flat angles P-C4'-P energy: -21.312
tors. eta vs tors. theta energy: -42.327
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: 10, replica: 10
=====================================
Write number: 322
Temperature: 1.350000
Total energy: -472.694071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.694071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.969321 (E_RNA)
where:
Base-Base interactions energy: -351.009
where: short stacking energy: -123.855
Base-Backbone interact. energy: 1.258
local terms energy: -124.218581
where:
bonds (distance) C4'-P energy: -26.670
bonds (distance) P-C4' energy: -21.730
flat angles C4'-P-C4' energy: -24.177
flat angles P-C4'-P energy: -18.518
tors. eta vs tors. theta energy: -33.124
Dist. restrs. and SS energy: 1.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 323
Temperature: 0.900000
Total energy: -598.976475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.976475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.205881 (E_RNA)
where:
Base-Base interactions energy: -421.965
where: short stacking energy: -168.865
Base-Backbone interact. energy: -0.006
local terms energy: -177.235792
where:
bonds (distance) C4'-P energy: -30.437
bonds (distance) P-C4' energy: -34.931
flat angles C4'-P-C4' energy: -33.342
flat angles P-C4'-P energy: -27.710
tors. eta vs tors. theta energy: -50.817
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 323
Temperature: 0.950000
Total energy: -581.541564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.541564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.106090 (E_RNA)
where:
Base-Base interactions energy: -417.107
where: short stacking energy: -168.856
Base-Backbone interact. energy: -0.001
local terms energy: -164.998556
where:
bonds (distance) C4'-P energy: -23.431
bonds (distance) P-C4' energy: -32.945
flat angles C4'-P-C4' energy: -32.278
flat angles P-C4'-P energy: -26.908
tors. eta vs tors. theta energy: -49.436
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: 3, replica: 7
=====================================
Write number: 323
Temperature: 1.000000
Total energy: -571.634956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.634956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.847767 (E_RNA)
where:
Base-Base interactions energy: -425.329
where: short stacking energy: -167.819
Base-Backbone interact. energy: -0.256
local terms energy: -147.232675
where:
bonds (distance) C4'-P energy: -26.318
bonds (distance) P-C4' energy: -25.370
flat angles C4'-P-C4' energy: -26.838
flat angles P-C4'-P energy: -20.116
tors. eta vs tors. theta energy: -48.591
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.970 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 323
Temperature: 1.050000
Total energy: -562.530842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.530842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.827682 (E_RNA)
where:
Base-Base interactions energy: -409.960
where: short stacking energy: -164.008
Base-Backbone interact. energy: 0.267
local terms energy: -153.134078
where:
bonds (distance) C4'-P energy: -21.164
bonds (distance) P-C4' energy: -27.525
flat angles C4'-P-C4' energy: -33.582
flat angles P-C4'-P energy: -22.284
tors. eta vs tors. theta energy: -48.579
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: 5, replica: 6
=====================================
Write number: 323
Temperature: 1.100000
Total energy: -562.130761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.130761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.575895 (E_RNA)
where:
Base-Base interactions energy: -411.138
where: short stacking energy: -158.888
Base-Backbone interact. energy: -0.004
local terms energy: -151.433370
where:
bonds (distance) C4'-P energy: -25.737
bonds (distance) P-C4' energy: -23.741
flat angles C4'-P-C4' energy: -30.421
flat angles P-C4'-P energy: -20.568
tors. eta vs tors. theta energy: -50.965
Dist. restrs. and SS energy: 0.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 323
Temperature: 1.150000
Total energy: -558.011416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.011416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.281514 (E_RNA)
where:
Base-Base interactions energy: -409.669
where: short stacking energy: -164.570
Base-Backbone interact. energy: -0.007
local terms energy: -148.684005
where:
bonds (distance) C4'-P energy: -20.311
bonds (distance) P-C4' energy: -29.785
flat angles C4'-P-C4' energy: -25.742
flat angles P-C4'-P energy: -23.299
tors. eta vs tors. theta energy: -49.547
Dist. restrs. and SS energy: 0.270 (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: 3
=====================================
Write number: 323
Temperature: 1.200000
Total energy: -536.639608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.639608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.999402 (E_RNA)
where:
Base-Base interactions energy: -390.276
where: short stacking energy: -152.072
Base-Backbone interact. energy: -0.545
local terms energy: -146.427659
where:
bonds (distance) C4'-P energy: -23.112
bonds (distance) P-C4' energy: -26.733
flat angles C4'-P-C4' energy: -31.140
flat angles P-C4'-P energy: -19.904
tors. eta vs tors. theta energy: -45.540
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 323
Temperature: 1.250000
Total energy: -540.611086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.611086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.841503 (E_RNA)
where:
Base-Base interactions energy: -408.096
where: short stacking energy: -159.466
Base-Backbone interact. energy: -0.222
local terms energy: -132.523315
where:
bonds (distance) C4'-P energy: -22.438
bonds (distance) P-C4' energy: -16.784
flat angles C4'-P-C4' energy: -28.004
flat angles P-C4'-P energy: -20.385
tors. eta vs tors. theta energy: -44.912
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 323
Temperature: 1.300000
Total energy: -517.076885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.076885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.271023 (E_RNA)
where:
Base-Base interactions energy: -388.816
where: short stacking energy: -147.613
Base-Backbone interact. energy: -0.015
local terms energy: -128.439768
where:
bonds (distance) C4'-P energy: -20.961
bonds (distance) P-C4' energy: -25.500
flat angles C4'-P-C4' energy: -23.094
flat angles P-C4'-P energy: -18.769
tors. eta vs tors. theta energy: -40.116
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: 10, replica: 10
=====================================
Write number: 323
Temperature: 1.350000
Total energy: -480.463963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.463963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.776250 (E_RNA)
where:
Base-Base interactions energy: -361.398
where: short stacking energy: -139.703
Base-Backbone interact. energy: 1.998
local terms energy: -121.375594
where:
bonds (distance) C4'-P energy: -19.334
bonds (distance) P-C4' energy: -22.589
flat angles C4'-P-C4' energy: -27.367
flat angles P-C4'-P energy: -18.029
tors. eta vs tors. theta energy: -34.057
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 324
Temperature: 0.900000
Total energy: -587.988457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.988457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.310196 (E_RNA)
where:
Base-Base interactions energy: -423.072
where: short stacking energy: -172.254
Base-Backbone interact. energy: -1.083
local terms energy: -164.617685
where:
bonds (distance) C4'-P energy: -28.820
bonds (distance) P-C4' energy: -27.737
flat angles C4'-P-C4' energy: -35.237
flat angles P-C4'-P energy: -22.533
tors. eta vs tors. theta energy: -50.291
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 324
Temperature: 0.950000
Total energy: -582.399025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.399025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.923110 (E_RNA)
where:
Base-Base interactions energy: -423.000
where: short stacking energy: -164.966
Base-Backbone interact. energy: -0.124
local terms energy: -159.799521
where:
bonds (distance) C4'-P energy: -26.499
bonds (distance) P-C4' energy: -24.512
flat angles C4'-P-C4' energy: -34.499
flat angles P-C4'-P energy: -25.431
tors. eta vs tors. theta energy: -48.858
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: 324
Temperature: 1.000000
Total energy: -589.181453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.181453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.378020 (E_RNA)
where:
Base-Base interactions energy: -434.826
where: short stacking energy: -172.698
Base-Backbone interact. energy: -0.034
local terms energy: -154.519620
where:
bonds (distance) C4'-P energy: -18.602
bonds (distance) P-C4' energy: -33.915
flat angles C4'-P-C4' energy: -34.359
flat angles P-C4'-P energy: -19.719
tors. eta vs tors. theta energy: -47.924
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 324
Temperature: 1.050000
Total energy: -568.727348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.727348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.955843 (E_RNA)
where:
Base-Base interactions energy: -420.012
where: short stacking energy: -172.697
Base-Backbone interact. energy: -0.123
local terms energy: -149.840941
where:
bonds (distance) C4'-P energy: -22.555
bonds (distance) P-C4' energy: -22.350
flat angles C4'-P-C4' energy: -29.689
flat angles P-C4'-P energy: -25.354
tors. eta vs tors. theta energy: -49.893
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.020 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 324
Temperature: 1.100000
Total energy: -557.476539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.476539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.688439 (E_RNA)
where:
Base-Base interactions energy: -409.128
where: short stacking energy: -151.857
Base-Backbone interact. energy: -1.217
local terms energy: -147.342772
where:
bonds (distance) C4'-P energy: -23.795
bonds (distance) P-C4' energy: -29.208
flat angles C4'-P-C4' energy: -25.201
flat angles P-C4'-P energy: -24.930
tors. eta vs tors. theta energy: -44.209
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: 6
=====================================
Write number: 324
Temperature: 1.150000
Total energy: -549.005543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.005543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.433548 (E_RNA)
where:
Base-Base interactions energy: -407.379
where: short stacking energy: -165.215
Base-Backbone interact. energy: -0.024
local terms energy: -142.034657
where:
bonds (distance) C4'-P energy: -27.282
bonds (distance) P-C4' energy: -28.393
flat angles C4'-P-C4' energy: -26.996
flat angles P-C4'-P energy: -15.225
tors. eta vs tors. theta energy: -44.139
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 324
Temperature: 1.200000
Total energy: -553.241430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.241430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.497776 (E_RNA)
where:
Base-Base interactions energy: -400.419
where: short stacking energy: -156.315
Base-Backbone interact. energy: -0.515
local terms energy: -152.564104
where:
bonds (distance) C4'-P energy: -24.005
bonds (distance) P-C4' energy: -25.687
flat angles C4'-P-C4' energy: -32.062
flat angles P-C4'-P energy: -21.854
tors. eta vs tors. theta energy: -48.956
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: 3
=====================================
Write number: 324
Temperature: 1.250000
Total energy: -543.036943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.036943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.370162 (E_RNA)
where:
Base-Base interactions energy: -395.502
where: short stacking energy: -154.315
Base-Backbone interact. energy: -0.002
local terms energy: -148.395623
where:
bonds (distance) C4'-P energy: -24.842
bonds (distance) P-C4' energy: -25.799
flat angles C4'-P-C4' energy: -29.452
flat angles P-C4'-P energy: -20.856
tors. eta vs tors. theta energy: -47.447
Dist. restrs. and SS energy: 0.333 (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: 9
=====================================
Write number: 324
Temperature: 1.300000
Total energy: -518.144377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.144377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.532595 (E_RNA)
where:
Base-Base interactions energy: -381.866
where: short stacking energy: -148.569
Base-Backbone interact. energy: -0.021
local terms energy: -136.644636
where:
bonds (distance) C4'-P energy: -23.050
bonds (distance) P-C4' energy: -25.688
flat angles C4'-P-C4' energy: -27.844
flat angles P-C4'-P energy: -19.056
tors. eta vs tors. theta energy: -41.007
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 324
Temperature: 1.350000
Total energy: -485.537299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.537299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.228969 (E_RNA)
where:
Base-Base interactions energy: -360.508
where: short stacking energy: -128.216
Base-Backbone interact. energy: -0.047
local terms energy: -125.674223
where:
bonds (distance) C4'-P energy: -25.672
bonds (distance) P-C4' energy: -26.823
flat angles C4'-P-C4' energy: -20.238
flat angles P-C4'-P energy: -18.485
tors. eta vs tors. theta energy: -34.455
Dist. restrs. and SS energy: 0.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 325
Temperature: 0.900000
Total energy: -591.328072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.328072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.557862 (E_RNA)
where:
Base-Base interactions energy: -427.373
where: short stacking energy: -171.488
Base-Backbone interact. energy: 0.100
local terms energy: -164.284920
where:
bonds (distance) C4'-P energy: -24.457
bonds (distance) P-C4' energy: -30.959
flat angles C4'-P-C4' energy: -33.256
flat angles P-C4'-P energy: -23.915
tors. eta vs tors. theta energy: -51.698
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: 325
Temperature: 0.950000
Total energy: -573.811547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.811547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.050663 (E_RNA)
where:
Base-Base interactions energy: -417.496
where: short stacking energy: -166.374
Base-Backbone interact. energy: -0.004
local terms energy: -156.550828
where:
bonds (distance) C4'-P energy: -30.968
bonds (distance) P-C4' energy: -25.264
flat angles C4'-P-C4' energy: -30.034
flat angles P-C4'-P energy: -24.084
tors. eta vs tors. theta energy: -46.202
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 325
Temperature: 1.000000
Total energy: -577.430445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.430445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.678159 (E_RNA)
where:
Base-Base interactions energy: -423.147
where: short stacking energy: -162.993
Base-Backbone interact. energy: -0.260
local terms energy: -154.271477
where:
bonds (distance) C4'-P energy: -23.609
bonds (distance) P-C4' energy: -29.311
flat angles C4'-P-C4' energy: -30.070
flat angles P-C4'-P energy: -24.891
tors. eta vs tors. theta energy: -46.391
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: 7
=====================================
Write number: 325
Temperature: 1.050000
Total energy: -568.340564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.340564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.362100 (E_RNA)
where:
Base-Base interactions energy: -423.879
where: short stacking energy: -169.861
Base-Backbone interact. energy: -0.129
local terms energy: -144.353916
where:
bonds (distance) C4'-P energy: -24.173
bonds (distance) P-C4' energy: -25.539
flat angles C4'-P-C4' energy: -32.309
flat angles P-C4'-P energy: -17.012
tors. eta vs tors. theta energy: -45.321
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: 5, replica: 4
=====================================
Write number: 325
Temperature: 1.100000
Total energy: -561.820993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.820993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.420741 (E_RNA)
where:
Base-Base interactions energy: -411.441
where: short stacking energy: -167.300
Base-Backbone interact. energy: -0.174
local terms energy: -150.805546
where:
bonds (distance) C4'-P energy: -21.370
bonds (distance) P-C4' energy: -26.266
flat angles C4'-P-C4' energy: -31.122
flat angles P-C4'-P energy: -22.553
tors. eta vs tors. theta energy: -49.494
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: 5
=====================================
Write number: 325
Temperature: 1.150000
Total energy: -550.580708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.580708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.845806 (E_RNA)
where:
Base-Base interactions energy: -401.962
where: short stacking energy: -157.926
Base-Backbone interact. energy: -0.212
local terms energy: -148.671550
where:
bonds (distance) C4'-P energy: -24.974
bonds (distance) P-C4' energy: -23.673
flat angles C4'-P-C4' energy: -27.704
flat angles P-C4'-P energy: -25.436
tors. eta vs tors. theta energy: -46.885
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 325
Temperature: 1.200000
Total energy: -549.557028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.557028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.828380 (E_RNA)
where:
Base-Base interactions energy: -402.735
where: short stacking energy: -152.770
Base-Backbone interact. energy: -0.006
local terms energy: -147.087168
where:
bonds (distance) C4'-P energy: -27.971
bonds (distance) P-C4' energy: -25.816
flat angles C4'-P-C4' energy: -28.690
flat angles P-C4'-P energy: -21.560
tors. eta vs tors. theta energy: -43.050
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: 3
=====================================
Write number: 325
Temperature: 1.250000
Total energy: -546.092131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.092131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.377051 (E_RNA)
where:
Base-Base interactions energy: -405.695
where: short stacking energy: -162.427
Base-Backbone interact. energy: -0.018
local terms energy: -141.777313
where:
bonds (distance) C4'-P energy: -27.472
bonds (distance) P-C4' energy: -21.804
flat angles C4'-P-C4' energy: -27.466
flat angles P-C4'-P energy: -18.809
tors. eta vs tors. theta energy: -46.227
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.114 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 325
Temperature: 1.300000
Total energy: -542.138081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.138081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.268228 (E_RNA)
where:
Base-Base interactions energy: -399.655
where: short stacking energy: -155.184
Base-Backbone interact. energy: -0.001
local terms energy: -142.611922
where:
bonds (distance) C4'-P energy: -24.239
bonds (distance) P-C4' energy: -28.080
flat angles C4'-P-C4' energy: -25.982
flat angles P-C4'-P energy: -21.010
tors. eta vs tors. theta energy: -43.300
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: 10, replica: 10
=====================================
Write number: 325
Temperature: 1.350000
Total energy: -473.156019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.156019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.798121 (E_RNA)
where:
Base-Base interactions energy: -358.100
where: short stacking energy: -134.594
Base-Backbone interact. energy: 1.622
local terms energy: -117.319999
where:
bonds (distance) C4'-P energy: -21.100
bonds (distance) P-C4' energy: -23.564
flat angles C4'-P-C4' energy: -25.689
flat angles P-C4'-P energy: -14.535
tors. eta vs tors. theta energy: -32.432
Dist. restrs. and SS energy: 0.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 326
Temperature: 0.900000
Total energy: -589.328426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.328426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.526370 (E_RNA)
where:
Base-Base interactions energy: -425.969
where: short stacking energy: -169.529
Base-Backbone interact. energy: -0.043
local terms energy: -163.514605
where:
bonds (distance) C4'-P energy: -31.146
bonds (distance) P-C4' energy: -30.499
flat angles C4'-P-C4' energy: -31.954
flat angles P-C4'-P energy: -22.479
tors. eta vs tors. theta energy: -47.436
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: 2, replica: 2
=====================================
Write number: 326
Temperature: 0.950000
Total energy: -589.486256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.486256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.601880 (E_RNA)
where:
Base-Base interactions energy: -427.025
where: short stacking energy: -170.040
Base-Backbone interact. energy: -0.105
local terms energy: -163.410521
where:
bonds (distance) C4'-P energy: -24.090
bonds (distance) P-C4' energy: -29.575
flat angles C4'-P-C4' energy: -33.619
flat angles P-C4'-P energy: -26.598
tors. eta vs tors. theta energy: -49.529
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.939 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 326
Temperature: 1.000000
Total energy: -592.850093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.850093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.128629 (E_RNA)
where:
Base-Base interactions energy: -426.806
where: short stacking energy: -171.693
Base-Backbone interact. energy: -0.437
local terms energy: -165.885754
where:
bonds (distance) C4'-P energy: -27.948
bonds (distance) P-C4' energy: -29.368
flat angles C4'-P-C4' energy: -35.059
flat angles P-C4'-P energy: -25.560
tors. eta vs tors. theta energy: -47.951
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: 8
=====================================
Write number: 326
Temperature: 1.050000
Total energy: -569.343758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.343758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.531456 (E_RNA)
where:
Base-Base interactions energy: -415.093
where: short stacking energy: -164.989
Base-Backbone interact. energy: -0.043
local terms energy: -155.441221
where:
bonds (distance) C4'-P energy: -30.802
bonds (distance) P-C4' energy: -25.210
flat angles C4'-P-C4' energy: -29.784
flat angles P-C4'-P energy: -19.988
tors. eta vs tors. theta energy: -49.658
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.047 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 326
Temperature: 1.100000
Total energy: -563.574182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.574182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.813086 (E_RNA)
where:
Base-Base interactions energy: -408.536
where: short stacking energy: -162.787
Base-Backbone interact. energy: -0.002
local terms energy: -155.275694
where:
bonds (distance) C4'-P energy: -21.383
bonds (distance) P-C4' energy: -32.718
flat angles C4'-P-C4' energy: -29.632
flat angles P-C4'-P energy: -23.893
tors. eta vs tors. theta energy: -47.650
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: 4
=====================================
Write number: 326
Temperature: 1.150000
Total energy: -557.255610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.255610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.856197 (E_RNA)
where:
Base-Base interactions energy: -408.068
where: short stacking energy: -163.786
Base-Backbone interact. energy: -0.001
local terms energy: -149.787121
where:
bonds (distance) C4'-P energy: -18.180
bonds (distance) P-C4' energy: -31.030
flat angles C4'-P-C4' energy: -33.005
flat angles P-C4'-P energy: -21.616
tors. eta vs tors. theta energy: -45.956
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: 7, replica: 3
=====================================
Write number: 326
Temperature: 1.200000
Total energy: -539.557317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.557317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.065022 (E_RNA)
where:
Base-Base interactions energy: -397.099
where: short stacking energy: -159.435
Base-Backbone interact. energy: -0.123
local terms energy: -143.123464
where:
bonds (distance) C4'-P energy: -28.339
bonds (distance) P-C4' energy: -24.605
flat angles C4'-P-C4' energy: -28.285
flat angles P-C4'-P energy: -15.558
tors. eta vs tors. theta energy: -46.336
Dist. restrs. and SS energy: 0.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 326
Temperature: 1.250000
Total energy: -524.097334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.097334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.728201 (E_RNA)
where:
Base-Base interactions energy: -396.789
where: short stacking energy: -150.530
Base-Backbone interact. energy: -0.244
local terms energy: -127.694918
where:
bonds (distance) C4'-P energy: -24.528
bonds (distance) P-C4' energy: -16.829
flat angles C4'-P-C4' energy: -29.438
flat angles P-C4'-P energy: -15.573
tors. eta vs tors. theta energy: -41.327
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: 9
=====================================
Write number: 326
Temperature: 1.300000
Total energy: -529.746388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.746388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.072914 (E_RNA)
where:
Base-Base interactions energy: -394.059
where: short stacking energy: -164.196
Base-Backbone interact. energy: -0.591
local terms energy: -135.422625
where:
bonds (distance) C4'-P energy: -26.236
bonds (distance) P-C4' energy: -21.317
flat angles C4'-P-C4' energy: -27.955
flat angles P-C4'-P energy: -16.002
tors. eta vs tors. theta energy: -43.913
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: 10, replica: 10
=====================================
Write number: 326
Temperature: 1.350000
Total energy: -454.099620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.099620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.356535 (E_RNA)
where:
Base-Base interactions energy: -331.034
where: short stacking energy: -123.337
Base-Backbone interact. energy: -0.039
local terms energy: -124.283431
where:
bonds (distance) C4'-P energy: -27.829
bonds (distance) P-C4' energy: -23.552
flat angles C4'-P-C4' energy: -25.448
flat angles P-C4'-P energy: -13.119
tors. eta vs tors. theta energy: -34.337
Dist. restrs. and SS energy: 1.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 327
Temperature: 0.900000
Total energy: -582.051085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.051085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.343687 (E_RNA)
where:
Base-Base interactions energy: -419.461
where: short stacking energy: -168.228
Base-Backbone interact. energy: -0.399
local terms energy: -162.483029
where:
bonds (distance) C4'-P energy: -25.281
bonds (distance) P-C4' energy: -26.377
flat angles C4'-P-C4' energy: -36.031
flat angles P-C4'-P energy: -24.857
tors. eta vs tors. theta energy: -49.937
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: 2, replica: 7
=====================================
Write number: 327
Temperature: 0.950000
Total energy: -585.916368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.916368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.992266 (E_RNA)
where:
Base-Base interactions energy: -421.537
where: short stacking energy: -165.475
Base-Backbone interact. energy: -0.241
local terms energy: -164.213943
where:
bonds (distance) C4'-P energy: -29.563
bonds (distance) P-C4' energy: -30.922
flat angles C4'-P-C4' energy: -26.888
flat angles P-C4'-P energy: -24.675
tors. eta vs tors. theta energy: -52.165
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: 2
=====================================
Write number: 327
Temperature: 1.000000
Total energy: -573.120917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.120917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.225195 (E_RNA)
where:
Base-Base interactions energy: -416.756
where: short stacking energy: -165.495
Base-Backbone interact. energy: -0.026
local terms energy: -156.579651
where:
bonds (distance) C4'-P energy: -25.705
bonds (distance) P-C4' energy: -25.488
flat angles C4'-P-C4' energy: -35.078
flat angles P-C4'-P energy: -22.837
tors. eta vs tors. theta energy: -47.471
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 327
Temperature: 1.050000
Total energy: -571.803409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.803409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.943369 (E_RNA)
where:
Base-Base interactions energy: -425.137
where: short stacking energy: -168.589
Base-Backbone interact. energy: -0.280
local terms energy: -146.526649
where:
bonds (distance) C4'-P energy: -26.571
bonds (distance) P-C4' energy: -24.453
flat angles C4'-P-C4' energy: -34.568
flat angles P-C4'-P energy: -16.269
tors. eta vs tors. theta energy: -44.666
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: 5
=====================================
Write number: 327
Temperature: 1.100000
Total energy: -555.669559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.669559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.918125 (E_RNA)
where:
Base-Base interactions energy: -403.666
where: short stacking energy: -166.720
Base-Backbone interact. energy: -0.000
local terms energy: -152.252136
where:
bonds (distance) C4'-P energy: -19.698
bonds (distance) P-C4' energy: -27.829
flat angles C4'-P-C4' energy: -30.776
flat angles P-C4'-P energy: -25.807
tors. eta vs tors. theta energy: -48.143
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: 3
=====================================
Write number: 327
Temperature: 1.150000
Total energy: -547.412343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.412343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.737167 (E_RNA)
where:
Base-Base interactions energy: -403.198
where: short stacking energy: -161.264
Base-Backbone interact. energy: -0.045
local terms energy: -144.559127
where:
bonds (distance) C4'-P energy: -23.537
bonds (distance) P-C4' energy: -23.779
flat angles C4'-P-C4' energy: -28.774
flat angles P-C4'-P energy: -20.093
tors. eta vs tors. theta energy: -48.376
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 327
Temperature: 1.200000
Total energy: -550.156434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.156434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.554091 (E_RNA)
where:
Base-Base interactions energy: -402.280
where: short stacking energy: -156.073
Base-Backbone interact. energy: -0.216
local terms energy: -148.057477
where:
bonds (distance) C4'-P energy: -24.497
bonds (distance) P-C4' energy: -20.360
flat angles C4'-P-C4' energy: -32.101
flat angles P-C4'-P energy: -23.739
tors. eta vs tors. theta energy: -47.360
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 327
Temperature: 1.250000
Total energy: -530.082207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.082207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.315746 (E_RNA)
where:
Base-Base interactions energy: -384.920
where: short stacking energy: -145.224
Base-Backbone interact. energy: -0.744
local terms energy: -144.651445
where:
bonds (distance) C4'-P energy: -22.706
bonds (distance) P-C4' energy: -23.022
flat angles C4'-P-C4' energy: -29.761
flat angles P-C4'-P energy: -23.725
tors. eta vs tors. theta energy: -45.438
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: 9, replica: 9
=====================================
Write number: 327
Temperature: 1.300000
Total energy: -518.194985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.194985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.322177 (E_RNA)
where:
Base-Base interactions energy: -379.588
where: short stacking energy: -145.035
Base-Backbone interact. energy: -0.172
local terms energy: -138.561660
where:
bonds (distance) C4'-P energy: -19.280
bonds (distance) P-C4' energy: -24.852
flat angles C4'-P-C4' energy: -27.585
flat angles P-C4'-P energy: -20.565
tors. eta vs tors. theta energy: -46.280
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: 10, replica: 10
=====================================
Write number: 327
Temperature: 1.350000
Total energy: -431.224225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.224225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.243794 (E_RNA)
where:
Base-Base interactions energy: -330.289
where: short stacking energy: -121.003
Base-Backbone interact. energy: -0.514
local terms energy: -103.441494
where:
bonds (distance) C4'-P energy: -15.266
bonds (distance) P-C4' energy: -28.954
flat angles C4'-P-C4' energy: -19.699
flat angles P-C4'-P energy: -9.646
tors. eta vs tors. theta energy: -29.876
Dist. restrs. and SS energy: 3.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 328
Temperature: 0.900000
Total energy: -594.231240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.231240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.960164 (E_RNA)
where:
Base-Base interactions energy: -427.462
where: short stacking energy: -175.329
Base-Backbone interact. energy: -0.289
local terms energy: -167.209024
where:
bonds (distance) C4'-P energy: -29.017
bonds (distance) P-C4' energy: -30.152
flat angles C4'-P-C4' energy: -31.534
flat angles P-C4'-P energy: -26.430
tors. eta vs tors. theta energy: -50.076
Dist. restrs. and SS energy: 0.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 328
Temperature: 0.950000
Total energy: -591.062710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.062710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.397751 (E_RNA)
where:
Base-Base interactions energy: -426.427
where: short stacking energy: -167.442
Base-Backbone interact. energy: -0.355
local terms energy: -164.614881
where:
bonds (distance) C4'-P energy: -28.731
bonds (distance) P-C4' energy: -34.089
flat angles C4'-P-C4' energy: -31.823
flat angles P-C4'-P energy: -20.557
tors. eta vs tors. theta energy: -49.416
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: 2
=====================================
Write number: 328
Temperature: 1.000000
Total energy: -578.602356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.602356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.805295 (E_RNA)
where:
Base-Base interactions energy: -419.852
where: short stacking energy: -160.029
Base-Backbone interact. energy: -0.449
local terms energy: -158.504725
where:
bonds (distance) C4'-P energy: -29.160
bonds (distance) P-C4' energy: -27.524
flat angles C4'-P-C4' energy: -30.240
flat angles P-C4'-P energy: -24.916
tors. eta vs tors. theta energy: -46.665
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: 8
=====================================
Write number: 328
Temperature: 1.050000
Total energy: -576.594023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.594023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.893295 (E_RNA)
where:
Base-Base interactions energy: -421.846
where: short stacking energy: -167.715
Base-Backbone interact. energy: -0.047
local terms energy: -155.310648
where:
bonds (distance) C4'-P energy: -22.794
bonds (distance) P-C4' energy: -31.055
flat angles C4'-P-C4' energy: -30.108
flat angles P-C4'-P energy: -21.865
tors. eta vs tors. theta energy: -49.488
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 328
Temperature: 1.100000
Total energy: -560.909981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.909981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.107116 (E_RNA)
where:
Base-Base interactions energy: -408.928
where: short stacking energy: -161.950
Base-Backbone interact. energy: -0.253
local terms energy: -152.751756
where:
bonds (distance) C4'-P energy: -25.124
bonds (distance) P-C4' energy: -32.430
flat angles C4'-P-C4' energy: -29.129
flat angles P-C4'-P energy: -19.654
tors. eta vs tors. theta energy: -46.415
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.825 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 328
Temperature: 1.150000
Total energy: -526.299874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.299874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.678564 (E_RNA)
where:
Base-Base interactions energy: -379.744
where: short stacking energy: -146.444
Base-Backbone interact. energy: -0.636
local terms energy: -149.072737
where:
bonds (distance) C4'-P energy: -27.041
bonds (distance) P-C4' energy: -27.377
flat angles C4'-P-C4' energy: -29.670
flat angles P-C4'-P energy: -23.416
tors. eta vs tors. theta energy: -41.569
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.775 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 328
Temperature: 1.200000
Total energy: -543.545829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.545829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.160437 (E_RNA)
where:
Base-Base interactions energy: -389.124
where: short stacking energy: -150.164
Base-Backbone interact. energy: -0.053
local terms energy: -154.983934
where:
bonds (distance) C4'-P energy: -22.078
bonds (distance) P-C4' energy: -31.545
flat angles C4'-P-C4' energy: -30.374
flat angles P-C4'-P energy: -24.330
tors. eta vs tors. theta energy: -46.657
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: 4
=====================================
Write number: 328
Temperature: 1.250000
Total energy: -531.818432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.818432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.012203 (E_RNA)
where:
Base-Base interactions energy: -394.897
where: short stacking energy: -153.116
Base-Backbone interact. energy: -0.179
local terms energy: -136.936473
where:
bonds (distance) C4'-P energy: -21.600
bonds (distance) P-C4' energy: -20.009
flat angles C4'-P-C4' energy: -27.582
flat angles P-C4'-P energy: -21.952
tors. eta vs tors. theta energy: -45.794
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 328
Temperature: 1.300000
Total energy: -522.404173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.404173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.892769 (E_RNA)
where:
Base-Base interactions energy: -384.228
where: short stacking energy: -151.544
Base-Backbone interact. energy: -0.002
local terms energy: -138.663039
where:
bonds (distance) C4'-P energy: -20.799
bonds (distance) P-C4' energy: -22.219
flat angles C4'-P-C4' energy: -26.190
flat angles P-C4'-P energy: -23.156
tors. eta vs tors. theta energy: -46.298
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: 10
=====================================
Write number: 328
Temperature: 1.350000
Total energy: -447.456377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.456377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.303577 (E_RNA)
where:
Base-Base interactions energy: -341.574
where: short stacking energy: -130.798
Base-Backbone interact. energy: 3.028
local terms energy: -115.756998
where:
bonds (distance) C4'-P energy: -13.015
bonds (distance) P-C4' energy: -24.397
flat angles C4'-P-C4' energy: -28.294
flat angles P-C4'-P energy: -19.257
tors. eta vs tors. theta energy: -30.794
Dist. restrs. and SS energy: 6.847 (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: 7
=====================================
Write number: 329
Temperature: 0.900000
Total energy: -593.874662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.874662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.180652 (E_RNA)
where:
Base-Base interactions energy: -430.718
where: short stacking energy: -171.609
Base-Backbone interact. energy: -0.000
local terms energy: -163.462470
where:
bonds (distance) C4'-P energy: -22.618
bonds (distance) P-C4' energy: -33.970
flat angles C4'-P-C4' energy: -32.627
flat angles P-C4'-P energy: -25.879
tors. eta vs tors. theta energy: -48.369
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: 2
=====================================
Write number: 329
Temperature: 0.950000
Total energy: -586.253268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.253268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.502746 (E_RNA)
where:
Base-Base interactions energy: -424.713
where: short stacking energy: -175.597
Base-Backbone interact. energy: -0.590
local terms energy: -161.631775
where:
bonds (distance) C4'-P energy: -28.152
bonds (distance) P-C4' energy: -27.724
flat angles C4'-P-C4' energy: -33.055
flat angles P-C4'-P energy: -25.224
tors. eta vs tors. theta energy: -47.477
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 329
Temperature: 1.000000
Total energy: -579.329928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.329928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.380440 (E_RNA)
where:
Base-Base interactions energy: -418.232
where: short stacking energy: -164.237
Base-Backbone interact. energy: -0.002
local terms energy: -161.146327
where:
bonds (distance) C4'-P energy: -27.514
bonds (distance) P-C4' energy: -26.625
flat angles C4'-P-C4' energy: -32.212
flat angles P-C4'-P energy: -25.913
tors. eta vs tors. theta energy: -48.882
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 329
Temperature: 1.050000
Total energy: -560.197966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.197966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.340245 (E_RNA)
where:
Base-Base interactions energy: -413.452
where: short stacking energy: -164.459
Base-Backbone interact. energy: -0.818
local terms energy: -146.096425
where:
bonds (distance) C4'-P energy: -20.674
bonds (distance) P-C4' energy: -26.509
flat angles C4'-P-C4' energy: -30.949
flat angles P-C4'-P energy: -21.257
tors. eta vs tors. theta energy: -46.707
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 329
Temperature: 1.100000
Total energy: -567.374849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.374849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.624996 (E_RNA)
where:
Base-Base interactions energy: -413.737
where: short stacking energy: -165.215
Base-Backbone interact. energy: -0.119
local terms energy: -153.769085
where:
bonds (distance) C4'-P energy: -25.451
bonds (distance) P-C4' energy: -28.988
flat angles C4'-P-C4' energy: -25.852
flat angles P-C4'-P energy: -24.824
tors. eta vs tors. theta energy: -48.655
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 329
Temperature: 1.150000
Total energy: -546.995618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.995618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.410178 (E_RNA)
where:
Base-Base interactions energy: -405.933
where: short stacking energy: -161.930
Base-Backbone interact. energy: -0.172
local terms energy: -141.305544
where:
bonds (distance) C4'-P energy: -21.197
bonds (distance) P-C4' energy: -25.699
flat angles C4'-P-C4' energy: -27.736
flat angles P-C4'-P energy: -23.132
tors. eta vs tors. theta energy: -43.542
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: 7, replica: 3
=====================================
Write number: 329
Temperature: 1.200000
Total energy: -551.372330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.372330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.775118 (E_RNA)
where:
Base-Base interactions energy: -403.039
where: short stacking energy: -156.666
Base-Backbone interact. energy: -1.072
local terms energy: -147.665433
where:
bonds (distance) C4'-P energy: -26.177
bonds (distance) P-C4' energy: -22.277
flat angles C4'-P-C4' energy: -28.667
flat angles P-C4'-P energy: -23.550
tors. eta vs tors. theta energy: -46.995
Dist. restrs. and SS energy: 0.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 329
Temperature: 1.250000
Total energy: -541.204507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.204507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.386818 (E_RNA)
where:
Base-Base interactions energy: -396.735
where: short stacking energy: -155.739
Base-Backbone interact. energy: -0.003
local terms energy: -144.648655
where:
bonds (distance) C4'-P energy: -27.848
bonds (distance) P-C4' energy: -28.809
flat angles C4'-P-C4' energy: -22.907
flat angles P-C4'-P energy: -22.278
tors. eta vs tors. theta energy: -42.805
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 329
Temperature: 1.300000
Total energy: -530.080884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.080884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.584594 (E_RNA)
where:
Base-Base interactions energy: -381.074
where: short stacking energy: -148.836
Base-Backbone interact. energy: -0.007
local terms energy: -149.503566
where:
bonds (distance) C4'-P energy: -23.171
bonds (distance) P-C4' energy: -27.659
flat angles C4'-P-C4' energy: -34.603
flat angles P-C4'-P energy: -17.036
tors. eta vs tors. theta energy: -47.034
Dist. restrs. and SS energy: 0.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 329
Temperature: 1.350000
Total energy: -427.551522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.551522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.629587 (E_RNA)
where:
Base-Base interactions energy: -322.180
where: short stacking energy: -121.731
Base-Backbone interact. energy: -0.372
local terms energy: -109.076909
where:
bonds (distance) C4'-P energy: -11.175
bonds (distance) P-C4' energy: -18.332
flat angles C4'-P-C4' energy: -31.058
flat angles P-C4'-P energy: -20.640
tors. eta vs tors. theta energy: -27.872
Dist. restrs. and SS energy: 4.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 330
Temperature: 0.900000
Total energy: -586.760236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.760236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.991280 (E_RNA)
where:
Base-Base interactions energy: -418.267
where: short stacking energy: -167.643
Base-Backbone interact. energy: -0.000
local terms energy: -168.788986
where:
bonds (distance) C4'-P energy: -29.402
bonds (distance) P-C4' energy: -29.350
flat angles C4'-P-C4' energy: -34.138
flat angles P-C4'-P energy: -28.358
tors. eta vs tors. theta energy: -47.540
Dist. restrs. and SS energy: 0.231 (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: 7
=====================================
Write number: 330
Temperature: 0.950000
Total energy: -585.750078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.750078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.126076 (E_RNA)
where:
Base-Base interactions energy: -420.473
where: short stacking energy: -169.232
Base-Backbone interact. energy: -0.002
local terms energy: -165.650972
where:
bonds (distance) C4'-P energy: -30.524
bonds (distance) P-C4' energy: -24.676
flat angles C4'-P-C4' energy: -34.307
flat angles P-C4'-P energy: -26.122
tors. eta vs tors. theta energy: -50.022
Dist. restrs. and SS energy: 0.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 330
Temperature: 1.000000
Total energy: -573.112387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.112387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.329535 (E_RNA)
where:
Base-Base interactions energy: -417.392
where: short stacking energy: -169.725
Base-Backbone interact. energy: -0.001
local terms energy: -155.936549
where:
bonds (distance) C4'-P energy: -30.871
bonds (distance) P-C4' energy: -26.447
flat angles C4'-P-C4' energy: -29.288
flat angles P-C4'-P energy: -18.974
tors. eta vs tors. theta energy: -50.356
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 330
Temperature: 1.050000
Total energy: -549.905527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.905527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.010149 (E_RNA)
where:
Base-Base interactions energy: -412.370
where: short stacking energy: -157.146
Base-Backbone interact. energy: -0.077
local terms energy: -140.972229
where:
bonds (distance) C4'-P energy: -24.085
bonds (distance) P-C4' energy: -28.043
flat angles C4'-P-C4' energy: -28.913
flat angles P-C4'-P energy: -14.480
tors. eta vs tors. theta energy: -45.451
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.410 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 330
Temperature: 1.100000
Total energy: -565.324175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.324175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.789274 (E_RNA)
where:
Base-Base interactions energy: -417.683
where: short stacking energy: -164.580
Base-Backbone interact. energy: -0.001
local terms energy: -148.104878
where:
bonds (distance) C4'-P energy: -29.300
bonds (distance) P-C4' energy: -23.176
flat angles C4'-P-C4' energy: -30.484
flat angles P-C4'-P energy: -17.502
tors. eta vs tors. theta energy: -47.643
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: 6
=====================================
Write number: 330
Temperature: 1.150000
Total energy: -546.465350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.465350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.912854 (E_RNA)
where:
Base-Base interactions energy: -388.287
where: short stacking energy: -147.947
Base-Backbone interact. energy: -0.000
local terms energy: -158.625755
where:
bonds (distance) C4'-P energy: -25.933
bonds (distance) P-C4' energy: -31.365
flat angles C4'-P-C4' energy: -30.823
flat angles P-C4'-P energy: -24.716
tors. eta vs tors. theta energy: -45.788
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: 7, replica: 4
=====================================
Write number: 330
Temperature: 1.200000
Total energy: -540.392973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.392973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.756904 (E_RNA)
where:
Base-Base interactions energy: -397.433
where: short stacking energy: -157.063
Base-Backbone interact. energy: -0.212
local terms energy: -143.111615
where:
bonds (distance) C4'-P energy: -18.952
bonds (distance) P-C4' energy: -30.882
flat angles C4'-P-C4' energy: -27.727
flat angles P-C4'-P energy: -18.808
tors. eta vs tors. theta energy: -46.742
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: 3
=====================================
Write number: 330
Temperature: 1.250000
Total energy: -537.104192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.104192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.456397 (E_RNA)
where:
Base-Base interactions energy: -400.217
where: short stacking energy: -156.183
Base-Backbone interact. energy: -0.167
local terms energy: -140.624734
where:
bonds (distance) C4'-P energy: -23.512
bonds (distance) P-C4' energy: -22.374
flat angles C4'-P-C4' energy: -28.295
flat angles P-C4'-P energy: -21.122
tors. eta vs tors. theta energy: -45.322
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.553 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 330
Temperature: 1.300000
Total energy: -529.890037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.890037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.201577 (E_RNA)
where:
Base-Base interactions energy: -393.902
where: short stacking energy: -153.349
Base-Backbone interact. energy: -0.188
local terms energy: -136.111326
where:
bonds (distance) C4'-P energy: -18.548
bonds (distance) P-C4' energy: -22.846
flat angles C4'-P-C4' energy: -31.794
flat angles P-C4'-P energy: -17.609
tors. eta vs tors. theta energy: -45.314
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: 10, replica: 10
=====================================
Write number: 330
Temperature: 1.350000
Total energy: -455.775533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.775533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.993670 (E_RNA)
where:
Base-Base interactions energy: -326.921
where: short stacking energy: -128.885
Base-Backbone interact. energy: -0.884
local terms energy: -129.188902
where:
bonds (distance) C4'-P energy: -24.425
bonds (distance) P-C4' energy: -28.787
flat angles C4'-P-C4' energy: -24.674
flat angles P-C4'-P energy: -18.139
tors. eta vs tors. theta energy: -33.164
Dist. restrs. and SS energy: 1.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 331
Temperature: 0.900000
Total energy: -586.163058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.163058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.430924 (E_RNA)
where:
Base-Base interactions energy: -412.365
where: short stacking energy: -162.961
Base-Backbone interact. energy: -0.004
local terms energy: -174.451438
where:
bonds (distance) C4'-P energy: -31.985
bonds (distance) P-C4' energy: -33.498
flat angles C4'-P-C4' energy: -32.170
flat angles P-C4'-P energy: -26.854
tors. eta vs tors. theta energy: -49.946
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 331
Temperature: 0.950000
Total energy: -580.645182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.645182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.720432 (E_RNA)
where:
Base-Base interactions energy: -425.495
where: short stacking energy: -171.366
Base-Backbone interact. energy: -0.001
local terms energy: -155.224774
where:
bonds (distance) C4'-P energy: -25.954
bonds (distance) P-C4' energy: -28.191
flat angles C4'-P-C4' energy: -29.728
flat angles P-C4'-P energy: -22.174
tors. eta vs tors. theta energy: -49.177
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: 3, replica: 1
=====================================
Write number: 331
Temperature: 1.000000
Total energy: -570.320068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.320068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.493571 (E_RNA)
where:
Base-Base interactions energy: -419.783
where: short stacking energy: -164.338
Base-Backbone interact. energy: -0.122
local terms energy: -150.803336
where:
bonds (distance) C4'-P energy: -24.762
bonds (distance) P-C4' energy: -20.379
flat angles C4'-P-C4' energy: -34.519
flat angles P-C4'-P energy: -23.517
tors. eta vs tors. theta energy: -47.627
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 331
Temperature: 1.050000
Total energy: -562.400987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.400987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.763070 (E_RNA)
where:
Base-Base interactions energy: -408.282
where: short stacking energy: -160.809
Base-Backbone interact. energy: -0.273
local terms energy: -156.198959
where:
bonds (distance) C4'-P energy: -27.990
bonds (distance) P-C4' energy: -28.950
flat angles C4'-P-C4' energy: -31.423
flat angles P-C4'-P energy: -21.703
tors. eta vs tors. theta energy: -46.134
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.990 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 331
Temperature: 1.100000
Total energy: -550.919171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.919171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.969645 (E_RNA)
where:
Base-Base interactions energy: -400.705
where: short stacking energy: -156.303
Base-Backbone interact. energy: -0.003
local terms energy: -151.262029
where:
bonds (distance) C4'-P energy: -25.812
bonds (distance) P-C4' energy: -28.765
flat angles C4'-P-C4' energy: -30.745
flat angles P-C4'-P energy: -21.623
tors. eta vs tors. theta energy: -44.317
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: 6, replica: 4
=====================================
Write number: 331
Temperature: 1.150000
Total energy: -547.681673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.681673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.942992 (E_RNA)
where:
Base-Base interactions energy: -400.646
where: short stacking energy: -154.761
Base-Backbone interact. energy: -0.001
local terms energy: -147.296594
where:
bonds (distance) C4'-P energy: -22.580
bonds (distance) P-C4' energy: -26.169
flat angles C4'-P-C4' energy: -33.441
flat angles P-C4'-P energy: -19.129
tors. eta vs tors. theta energy: -45.978
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 331
Temperature: 1.200000
Total energy: -562.581340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.581340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.811395 (E_RNA)
where:
Base-Base interactions energy: -413.279
where: short stacking energy: -163.108
Base-Backbone interact. energy: -0.001
local terms energy: -149.531379
where:
bonds (distance) C4'-P energy: -25.138
bonds (distance) P-C4' energy: -21.413
flat angles C4'-P-C4' energy: -29.714
flat angles P-C4'-P energy: -23.192
tors. eta vs tors. theta energy: -50.075
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 331
Temperature: 1.250000
Total energy: -530.441692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.441692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.723351 (E_RNA)
where:
Base-Base interactions energy: -387.492
where: short stacking energy: -144.932
Base-Backbone interact. energy: -0.006
local terms energy: -143.225273
where:
bonds (distance) C4'-P energy: -28.131
bonds (distance) P-C4' energy: -25.286
flat angles C4'-P-C4' energy: -26.358
flat angles P-C4'-P energy: -18.296
tors. eta vs tors. theta energy: -45.154
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: 3
=====================================
Write number: 331
Temperature: 1.300000
Total energy: -523.405192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.405192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.644381 (E_RNA)
where:
Base-Base interactions energy: -400.405
where: short stacking energy: -156.822
Base-Backbone interact. energy: -0.278
local terms energy: -123.475674
where:
bonds (distance) C4'-P energy: -17.760
bonds (distance) P-C4' energy: -17.619
flat angles C4'-P-C4' energy: -27.923
flat angles P-C4'-P energy: -15.954
tors. eta vs tors. theta energy: -44.219
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 331
Temperature: 1.350000
Total energy: -439.189037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.189037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.811970 (E_RNA)
where:
Base-Base interactions energy: -331.429
where: short stacking energy: -121.732
Base-Backbone interact. energy: 0.542
local terms energy: -109.924436
where:
bonds (distance) C4'-P energy: -24.918
bonds (distance) P-C4' energy: -17.864
flat angles C4'-P-C4' energy: -24.079
flat angles P-C4'-P energy: -8.847
tors. eta vs tors. theta energy: -34.217
Dist. restrs. and SS energy: 1.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 332
Temperature: 0.900000
Total energy: -586.416210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.416210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.791425 (E_RNA)
where:
Base-Base interactions energy: -431.952
where: short stacking energy: -172.665
Base-Backbone interact. energy: -0.003
local terms energy: -156.469781
where:
bonds (distance) C4'-P energy: -20.827
bonds (distance) P-C4' energy: -32.262
flat angles C4'-P-C4' energy: -29.863
flat angles P-C4'-P energy: -24.420
tors. eta vs tors. theta energy: -49.098
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.634 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 332
Temperature: 0.950000
Total energy: -588.679350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.679350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.793475 (E_RNA)
where:
Base-Base interactions energy: -422.412
where: short stacking energy: -171.389
Base-Backbone interact. energy: -0.006
local terms energy: -166.376108
where:
bonds (distance) C4'-P energy: -32.454
bonds (distance) P-C4' energy: -28.280
flat angles C4'-P-C4' energy: -33.660
flat angles P-C4'-P energy: -22.804
tors. eta vs tors. theta energy: -49.178
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 332
Temperature: 1.000000
Total energy: -586.731440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.731440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.267389 (E_RNA)
where:
Base-Base interactions energy: -429.248
where: short stacking energy: -170.444
Base-Backbone interact. energy: -0.043
local terms energy: -157.975841
where:
bonds (distance) C4'-P energy: -26.541
bonds (distance) P-C4' energy: -30.117
flat angles C4'-P-C4' energy: -31.367
flat angles P-C4'-P energy: -20.769
tors. eta vs tors. theta energy: -49.181
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: 332
Temperature: 1.050000
Total energy: -570.970344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.970344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.425075 (E_RNA)
where:
Base-Base interactions energy: -413.850
where: short stacking energy: -164.529
Base-Backbone interact. energy: -0.612
local terms energy: -156.963526
where:
bonds (distance) C4'-P energy: -30.590
bonds (distance) P-C4' energy: -26.961
flat angles C4'-P-C4' energy: -31.962
flat angles P-C4'-P energy: -19.727
tors. eta vs tors. theta energy: -47.724
Dist. restrs. and SS energy: 0.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 332
Temperature: 1.100000
Total energy: -563.430485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.430485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.447337 (E_RNA)
where:
Base-Base interactions energy: -410.196
where: short stacking energy: -162.357
Base-Backbone interact. energy: -0.001
local terms energy: -153.250146
where:
bonds (distance) C4'-P energy: -26.975
bonds (distance) P-C4' energy: -23.938
flat angles C4'-P-C4' energy: -32.422
flat angles P-C4'-P energy: -23.636
tors. eta vs tors. theta energy: -46.280
Dist. restrs. and SS energy: 0.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 332
Temperature: 1.150000
Total energy: -556.016197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.016197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.492398 (E_RNA)
where:
Base-Base interactions energy: -400.757
where: short stacking energy: -162.158
Base-Backbone interact. energy: -0.189
local terms energy: -156.145542
where:
bonds (distance) C4'-P energy: -25.906
bonds (distance) P-C4' energy: -31.439
flat angles C4'-P-C4' energy: -25.950
flat angles P-C4'-P energy: -25.989
tors. eta vs tors. theta energy: -46.861
Dist. restrs. and SS energy: 0.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 332
Temperature: 1.200000
Total energy: -570.067501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.067501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.376651 (E_RNA)
where:
Base-Base interactions energy: -405.599
where: short stacking energy: -163.169
Base-Backbone interact. energy: -0.054
local terms energy: -164.724418
where:
bonds (distance) C4'-P energy: -27.062
bonds (distance) P-C4' energy: -30.134
flat angles C4'-P-C4' energy: -34.513
flat angles P-C4'-P energy: -23.178
tors. eta vs tors. theta energy: -49.837
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: 6
=====================================
Write number: 332
Temperature: 1.250000
Total energy: -522.910664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.910664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.399585 (E_RNA)
where:
Base-Base interactions energy: -388.978
where: short stacking energy: -158.464
Base-Backbone interact. energy: -0.092
local terms energy: -134.329614
where:
bonds (distance) C4'-P energy: -21.884
bonds (distance) P-C4' energy: -20.684
flat angles C4'-P-C4' energy: -27.894
flat angles P-C4'-P energy: -18.757
tors. eta vs tors. theta energy: -45.110
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: 3
=====================================
Write number: 332
Temperature: 1.300000
Total energy: -530.465943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.465943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.723901 (E_RNA)
where:
Base-Base interactions energy: -388.037
where: short stacking energy: -155.540
Base-Backbone interact. energy: 3.116
local terms energy: -145.903289
where:
bonds (distance) C4'-P energy: -27.219
bonds (distance) P-C4' energy: -21.566
flat angles C4'-P-C4' energy: -29.583
flat angles P-C4'-P energy: -20.288
tors. eta vs tors. theta energy: -47.248
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 332
Temperature: 1.350000
Total energy: -433.802391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.802391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.179057 (E_RNA)
where:
Base-Base interactions energy: -327.214
where: short stacking energy: -119.404
Base-Backbone interact. energy: -0.682
local terms energy: -108.282432
where:
bonds (distance) C4'-P energy: -18.897
bonds (distance) P-C4' energy: -20.564
flat angles C4'-P-C4' energy: -22.945
flat angles P-C4'-P energy: -16.098
tors. eta vs tors. theta energy: -29.779
Dist. restrs. and SS energy: 2.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 333
Temperature: 0.900000
Total energy: -598.477006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.477006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.654367 (E_RNA)
where:
Base-Base interactions energy: -429.780
where: short stacking energy: -174.636
Base-Backbone interact. energy: -0.007
local terms energy: -168.866990
where:
bonds (distance) C4'-P energy: -29.829
bonds (distance) P-C4' energy: -30.016
flat angles C4'-P-C4' energy: -34.432
flat angles P-C4'-P energy: -25.610
tors. eta vs tors. theta energy: -48.981
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: 2
=====================================
Write number: 333
Temperature: 0.950000
Total energy: -575.765742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.765742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.901407 (E_RNA)
where:
Base-Base interactions energy: -425.385
where: short stacking energy: -166.402
Base-Backbone interact. energy: -0.001
local terms energy: -150.514786
where:
bonds (distance) C4'-P energy: -23.018
bonds (distance) P-C4' energy: -27.153
flat angles C4'-P-C4' energy: -27.651
flat angles P-C4'-P energy: -23.195
tors. eta vs tors. theta energy: -49.498
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: 8
=====================================
Write number: 333
Temperature: 1.000000
Total energy: -570.167162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.167162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.344145 (E_RNA)
where:
Base-Base interactions energy: -413.953
where: short stacking energy: -166.566
Base-Backbone interact. energy: -1.150
local terms energy: -155.283459
where:
bonds (distance) C4'-P energy: -29.005
bonds (distance) P-C4' energy: -21.156
flat angles C4'-P-C4' energy: -31.669
flat angles P-C4'-P energy: -27.234
tors. eta vs tors. theta energy: -46.220
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 333
Temperature: 1.050000
Total energy: -557.231428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.231428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.444734 (E_RNA)
where:
Base-Base interactions energy: -399.403
where: short stacking energy: -153.676
Base-Backbone interact. energy: -0.130
local terms energy: -158.051186
where:
bonds (distance) C4'-P energy: -30.660
bonds (distance) P-C4' energy: -24.521
flat angles C4'-P-C4' energy: -34.340
flat angles P-C4'-P energy: -22.284
tors. eta vs tors. theta energy: -46.247
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 333
Temperature: 1.100000
Total energy: -565.358345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.358345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.505661 (E_RNA)
where:
Base-Base interactions energy: -415.378
where: short stacking energy: -167.071
Base-Backbone interact. energy: -0.003
local terms energy: -150.124532
where:
bonds (distance) C4'-P energy: -29.203
bonds (distance) P-C4' energy: -16.365
flat angles C4'-P-C4' energy: -31.677
flat angles P-C4'-P energy: -23.261
tors. eta vs tors. theta energy: -49.618
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: 6, replica: 9
=====================================
Write number: 333
Temperature: 1.150000
Total energy: -555.069671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.069671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.299418 (E_RNA)
where:
Base-Base interactions energy: -402.771
where: short stacking energy: -159.072
Base-Backbone interact. energy: -0.745
local terms energy: -151.783169
where:
bonds (distance) C4'-P energy: -24.537
bonds (distance) P-C4' energy: -28.881
flat angles C4'-P-C4' energy: -31.541
flat angles P-C4'-P energy: -19.505
tors. eta vs tors. theta energy: -47.319
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 333
Temperature: 1.200000
Total energy: -544.911288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.911288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.224459 (E_RNA)
where:
Base-Base interactions energy: -398.668
where: short stacking energy: -159.097
Base-Backbone interact. energy: -0.036
local terms energy: -146.520092
where:
bonds (distance) C4'-P energy: -21.239
bonds (distance) P-C4' energy: -18.873
flat angles C4'-P-C4' energy: -33.628
flat angles P-C4'-P energy: -25.565
tors. eta vs tors. theta energy: -47.215
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 333
Temperature: 1.250000
Total energy: -514.941010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.941010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.659405 (E_RNA)
where:
Base-Base interactions energy: -385.322
where: short stacking energy: -147.955
Base-Backbone interact. energy: -0.398
local terms energy: -129.939668
where:
bonds (distance) C4'-P energy: -18.045
bonds (distance) P-C4' energy: -19.553
flat angles C4'-P-C4' energy: -29.945
flat angles P-C4'-P energy: -19.245
tors. eta vs tors. theta energy: -43.151
Dist. restrs. and SS energy: 0.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 333
Temperature: 1.300000
Total energy: -531.761582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.761582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.956649 (E_RNA)
where:
Base-Base interactions energy: -395.704
where: short stacking energy: -153.360
Base-Backbone interact. energy: -0.004
local terms energy: -136.249253
where:
bonds (distance) C4'-P energy: -19.235
bonds (distance) P-C4' energy: -23.530
flat angles C4'-P-C4' energy: -32.055
flat angles P-C4'-P energy: -13.936
tors. eta vs tors. theta energy: -47.493
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: 10, replica: 10
=====================================
Write number: 333
Temperature: 1.350000
Total energy: -439.620490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.620490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.625636 (E_RNA)
where:
Base-Base interactions energy: -322.224
where: short stacking energy: -122.910
Base-Backbone interact. energy: -0.599
local terms energy: -118.802862
where:
bonds (distance) C4'-P energy: -25.315
bonds (distance) P-C4' energy: -22.503
flat angles C4'-P-C4' energy: -21.337
flat angles P-C4'-P energy: -19.790
tors. eta vs tors. theta energy: -29.857
Dist. restrs. and SS energy: 2.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 334
Temperature: 0.900000
Total energy: -590.479770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.479770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.543636 (E_RNA)
where:
Base-Base interactions energy: -425.927
where: short stacking energy: -167.591
Base-Backbone interact. energy: -0.007
local terms energy: -164.609729
where:
bonds (distance) C4'-P energy: -28.443
bonds (distance) P-C4' energy: -27.853
flat angles C4'-P-C4' energy: -34.195
flat angles P-C4'-P energy: -23.901
tors. eta vs tors. theta energy: -50.219
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: 2
=====================================
Write number: 334
Temperature: 0.950000
Total energy: -584.061931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.061931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.342502 (E_RNA)
where:
Base-Base interactions energy: -422.494
where: short stacking energy: -170.611
Base-Backbone interact. energy: -0.538
local terms energy: -161.310939
where:
bonds (distance) C4'-P energy: -26.376
bonds (distance) P-C4' energy: -27.267
flat angles C4'-P-C4' energy: -32.269
flat angles P-C4'-P energy: -28.219
tors. eta vs tors. theta energy: -47.180
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: 8
=====================================
Write number: 334
Temperature: 1.000000
Total energy: -566.424250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.424250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.773280 (E_RNA)
where:
Base-Base interactions energy: -414.279
where: short stacking energy: -162.317
Base-Backbone interact. energy: -0.266
local terms energy: -153.198147
where:
bonds (distance) C4'-P energy: -23.088
bonds (distance) P-C4' energy: -23.774
flat angles C4'-P-C4' energy: -34.238
flat angles P-C4'-P energy: -23.461
tors. eta vs tors. theta energy: -48.637
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.969 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 334
Temperature: 1.050000
Total energy: -586.870783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.870783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.999807 (E_RNA)
where:
Base-Base interactions energy: -426.159
where: short stacking energy: -167.557
Base-Backbone interact. energy: -0.001
local terms energy: -161.467073
where:
bonds (distance) C4'-P energy: -23.294
bonds (distance) P-C4' energy: -33.131
flat angles C4'-P-C4' energy: -32.042
flat angles P-C4'-P energy: -25.033
tors. eta vs tors. theta energy: -47.967
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.628 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 334
Temperature: 1.100000
Total energy: -559.870547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.870547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.982704 (E_RNA)
where:
Base-Base interactions energy: -415.089
where: short stacking energy: -169.052
Base-Backbone interact. energy: -0.023
local terms energy: -144.870441
where:
bonds (distance) C4'-P energy: -18.675
bonds (distance) P-C4' energy: -26.835
flat angles C4'-P-C4' energy: -28.896
flat angles P-C4'-P energy: -22.407
tors. eta vs tors. theta energy: -48.057
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: 6, replica: 9
=====================================
Write number: 334
Temperature: 1.150000
Total energy: -548.123534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.123534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.994960 (E_RNA)
where:
Base-Base interactions energy: -391.777
where: short stacking energy: -159.287
Base-Backbone interact. energy: -0.959
local terms energy: -156.259356
where:
bonds (distance) C4'-P energy: -29.140
bonds (distance) P-C4' energy: -29.819
flat angles C4'-P-C4' energy: -28.404
flat angles P-C4'-P energy: -22.621
tors. eta vs tors. theta energy: -46.276
Dist. restrs. and SS energy: 0.871 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 334
Temperature: 1.200000
Total energy: -543.566841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.566841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.804968 (E_RNA)
where:
Base-Base interactions energy: -401.378
where: short stacking energy: -159.879
Base-Backbone interact. energy: -0.161
local terms energy: -143.328349
where:
bonds (distance) C4'-P energy: -21.222
bonds (distance) P-C4' energy: -24.621
flat angles C4'-P-C4' energy: -27.887
flat angles P-C4'-P energy: -20.846
tors. eta vs tors. theta energy: -48.752
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.062 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 334
Temperature: 1.250000
Total energy: -531.241005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.241005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.569394 (E_RNA)
where:
Base-Base interactions energy: -399.378
where: short stacking energy: -157.141
Base-Backbone interact. energy: -0.111
local terms energy: -132.080374
where:
bonds (distance) C4'-P energy: -15.604
bonds (distance) P-C4' energy: -23.518
flat angles C4'-P-C4' energy: -24.956
flat angles P-C4'-P energy: -21.119
tors. eta vs tors. theta energy: -46.883
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: 6
=====================================
Write number: 334
Temperature: 1.300000
Total energy: -531.086829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.086829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.494748 (E_RNA)
where:
Base-Base interactions energy: -391.633
where: short stacking energy: -150.763
Base-Backbone interact. energy: -0.487
local terms energy: -139.374146
where:
bonds (distance) C4'-P energy: -16.581
bonds (distance) P-C4' energy: -25.841
flat angles C4'-P-C4' energy: -32.653
flat angles P-C4'-P energy: -21.637
tors. eta vs tors. theta energy: -42.662
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 334
Temperature: 1.350000
Total energy: -416.508713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.508713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.642393 (E_RNA)
where:
Base-Base interactions energy: -311.805
where: short stacking energy: -122.237
Base-Backbone interact. energy: -1.860
local terms energy: -107.976915
where:
bonds (distance) C4'-P energy: -16.020
bonds (distance) P-C4' energy: -18.380
flat angles C4'-P-C4' energy: -29.275
flat angles P-C4'-P energy: -17.956
tors. eta vs tors. theta energy: -26.346
Dist. restrs. and SS energy: 5.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 335
Temperature: 0.900000
Total energy: -588.814179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.814179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.056040 (E_RNA)
where:
Base-Base interactions energy: -423.919
where: short stacking energy: -174.418
Base-Backbone interact. energy: -0.404
local terms energy: -164.732935
where:
bonds (distance) C4'-P energy: -33.233
bonds (distance) P-C4' energy: -25.684
flat angles C4'-P-C4' energy: -29.079
flat angles P-C4'-P energy: -28.078
tors. eta vs tors. theta energy: -48.659
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 335
Temperature: 0.950000
Total energy: -585.312675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.312675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.420558 (E_RNA)
where:
Base-Base interactions energy: -427.213
where: short stacking energy: -174.750
Base-Backbone interact. energy: -0.042
local terms energy: -158.406551
where:
bonds (distance) C4'-P energy: -28.694
bonds (distance) P-C4' energy: -25.340
flat angles C4'-P-C4' energy: -32.773
flat angles P-C4'-P energy: -21.660
tors. eta vs tors. theta energy: -49.939
Dist. restrs. and SS energy: 0.108 (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: 2
=====================================
Write number: 335
Temperature: 1.000000
Total energy: -583.018332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.018332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.224471 (E_RNA)
where:
Base-Base interactions energy: -424.155
where: short stacking energy: -170.253
Base-Backbone interact. energy: -0.005
local terms energy: -159.065127
where:
bonds (distance) C4'-P energy: -27.242
bonds (distance) P-C4' energy: -25.726
flat angles C4'-P-C4' energy: -32.051
flat angles P-C4'-P energy: -24.606
tors. eta vs tors. theta energy: -49.440
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: 4
=====================================
Write number: 335
Temperature: 1.050000
Total energy: -568.651941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.651941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.872102 (E_RNA)
where:
Base-Base interactions energy: -411.630
where: short stacking energy: -164.286
Base-Backbone interact. energy: -0.001
local terms energy: -157.240793
where:
bonds (distance) C4'-P energy: -22.807
bonds (distance) P-C4' energy: -29.460
flat angles C4'-P-C4' energy: -28.707
flat angles P-C4'-P energy: -26.165
tors. eta vs tors. theta energy: -50.102
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: 1
=====================================
Write number: 335
Temperature: 1.100000
Total energy: -565.443227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.443227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.758681 (E_RNA)
where:
Base-Base interactions energy: -412.808
where: short stacking energy: -164.324
Base-Backbone interact. energy: -0.175
local terms energy: -153.598407
where:
bonds (distance) C4'-P energy: -21.326
bonds (distance) P-C4' energy: -27.901
flat angles C4'-P-C4' energy: -34.147
flat angles P-C4'-P energy: -24.614
tors. eta vs tors. theta energy: -45.610
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.822 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 335
Temperature: 1.150000
Total energy: -540.527712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.527712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.818861 (E_RNA)
where:
Base-Base interactions energy: -395.639
where: short stacking energy: -157.723
Base-Backbone interact. energy: -0.043
local terms energy: -146.682759
where:
bonds (distance) C4'-P energy: -26.654
bonds (distance) P-C4' energy: -26.637
flat angles C4'-P-C4' energy: -22.415
flat angles P-C4'-P energy: -23.149
tors. eta vs tors. theta energy: -47.828
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.546 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 335
Temperature: 1.200000
Total energy: -544.201094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.201094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.730098 (E_RNA)
where:
Base-Base interactions energy: -395.868
where: short stacking energy: -151.929
Base-Backbone interact. energy: -0.004
local terms energy: -148.857715
where:
bonds (distance) C4'-P energy: -27.860
bonds (distance) P-C4' energy: -26.979
flat angles C4'-P-C4' energy: -30.201
flat angles P-C4'-P energy: -18.232
tors. eta vs tors. theta energy: -45.585
Dist. restrs. and SS energy: 0.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 335
Temperature: 1.250000
Total energy: -544.296556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.296556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.694198 (E_RNA)
where:
Base-Base interactions energy: -400.818
where: short stacking energy: -159.671
Base-Backbone interact. energy: -0.697
local terms energy: -143.178628
where:
bonds (distance) C4'-P energy: -23.183
bonds (distance) P-C4' energy: -18.241
flat angles C4'-P-C4' energy: -30.077
flat angles P-C4'-P energy: -24.356
tors. eta vs tors. theta energy: -47.323
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 335
Temperature: 1.300000
Total energy: -521.257085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.257085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.705727 (E_RNA)
where:
Base-Base interactions energy: -388.004
where: short stacking energy: -154.897
Base-Backbone interact. energy: -0.515
local terms energy: -133.186288
where:
bonds (distance) C4'-P energy: -24.569
bonds (distance) P-C4' energy: -20.094
flat angles C4'-P-C4' energy: -27.921
flat angles P-C4'-P energy: -15.955
tors. eta vs tors. theta energy: -44.648
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 335
Temperature: 1.350000
Total energy: -425.645972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.645972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.064940 (E_RNA)
where:
Base-Base interactions energy: -320.686
where: short stacking energy: -118.462
Base-Backbone interact. energy: -0.527
local terms energy: -105.852268
where:
bonds (distance) C4'-P energy: -23.677
bonds (distance) P-C4' energy: -12.966
flat angles C4'-P-C4' energy: -27.023
flat angles P-C4'-P energy: -11.331
tors. eta vs tors. theta energy: -30.856
Dist. restrs. and SS energy: 1.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 336
Temperature: 0.900000
Total energy: -579.071424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.071424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.272920 (E_RNA)
where:
Base-Base interactions energy: -422.559
where: short stacking energy: -175.556
Base-Backbone interact. energy: -0.716
local terms energy: -155.998215
where:
bonds (distance) C4'-P energy: -27.268
bonds (distance) P-C4' energy: -28.794
flat angles C4'-P-C4' energy: -33.114
flat angles P-C4'-P energy: -18.781
tors. eta vs tors. theta energy: -48.041
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: 8
=====================================
Write number: 336
Temperature: 0.950000
Total energy: -569.767310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.767310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.023590 (E_RNA)
where:
Base-Base interactions energy: -417.654
where: short stacking energy: -164.636
Base-Backbone interact. energy: -0.031
local terms energy: -157.293015
where:
bonds (distance) C4'-P energy: -28.527
bonds (distance) P-C4' energy: -28.103
flat angles C4'-P-C4' energy: -34.490
flat angles P-C4'-P energy: -21.935
tors. eta vs tors. theta energy: -44.238
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.955 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 336
Temperature: 1.000000
Total energy: -577.619925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.619925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.404974 (E_RNA)
where:
Base-Base interactions energy: -422.209
where: short stacking energy: -171.139
Base-Backbone interact. energy: -0.002
local terms energy: -156.193061
where:
bonds (distance) C4'-P energy: -23.495
bonds (distance) P-C4' energy: -28.993
flat angles C4'-P-C4' energy: -29.861
flat angles P-C4'-P energy: -23.755
tors. eta vs tors. theta energy: -50.089
Dist. restrs. and SS energy: 0.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 336
Temperature: 1.050000
Total energy: -573.706468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.706468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.123323 (E_RNA)
where:
Base-Base interactions energy: -409.721
where: short stacking energy: -163.115
Base-Backbone interact. energy: -0.000
local terms energy: -165.091929
where:
bonds (distance) C4'-P energy: -22.733
bonds (distance) P-C4' energy: -34.863
flat angles C4'-P-C4' energy: -31.789
flat angles P-C4'-P energy: -25.507
tors. eta vs tors. theta energy: -50.200
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.690 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 336
Temperature: 1.100000
Total energy: -561.980133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.980133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.082824 (E_RNA)
where:
Base-Base interactions energy: -407.227
where: short stacking energy: -160.837
Base-Backbone interact. energy: -0.424
local terms energy: -154.431955
where:
bonds (distance) C4'-P energy: -29.646
bonds (distance) P-C4' energy: -22.258
flat angles C4'-P-C4' energy: -32.957
flat angles P-C4'-P energy: -21.785
tors. eta vs tors. theta energy: -47.785
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: 6, replica: 1
=====================================
Write number: 336
Temperature: 1.150000
Total energy: -541.365692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.365692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.756842 (E_RNA)
where:
Base-Base interactions energy: -399.880
where: short stacking energy: -155.346
Base-Backbone interact. energy: -0.062
local terms energy: -142.982906
where:
bonds (distance) C4'-P energy: -20.285
bonds (distance) P-C4' energy: -23.798
flat angles C4'-P-C4' energy: -32.678
flat angles P-C4'-P energy: -21.931
tors. eta vs tors. theta energy: -44.291
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.168 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 336
Temperature: 1.200000
Total energy: -550.282188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.282188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.547599 (E_RNA)
where:
Base-Base interactions energy: -399.504
where: short stacking energy: -156.069
Base-Backbone interact. energy: -0.001
local terms energy: -151.042319
where:
bonds (distance) C4'-P energy: -25.622
bonds (distance) P-C4' energy: -31.742
flat angles C4'-P-C4' energy: -29.719
flat angles P-C4'-P energy: -18.466
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: 8, replica: 9
=====================================
Write number: 336
Temperature: 1.250000
Total energy: -533.176063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.176063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.879705 (E_RNA)
where:
Base-Base interactions energy: -385.715
where: short stacking energy: -147.696
Base-Backbone interact. energy: -0.002
local terms energy: -148.162889
where:
bonds (distance) C4'-P energy: -25.834
bonds (distance) P-C4' energy: -27.429
flat angles C4'-P-C4' energy: -26.973
flat angles P-C4'-P energy: -21.847
tors. eta vs tors. theta energy: -46.081
Dist. restrs. and SS energy: 0.704 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 336
Temperature: 1.300000
Total energy: -523.604247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.604247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.172842 (E_RNA)
where:
Base-Base interactions energy: -383.214
where: short stacking energy: -141.082
Base-Backbone interact. energy: -0.009
local terms energy: -140.949322
where:
bonds (distance) C4'-P energy: -20.481
bonds (distance) P-C4' energy: -27.082
flat angles C4'-P-C4' energy: -28.050
flat angles P-C4'-P energy: -21.650
tors. eta vs tors. theta energy: -43.687
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: 10, replica: 10
=====================================
Write number: 336
Temperature: 1.350000
Total energy: -406.678090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.678090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.322809 (E_RNA)
where:
Base-Base interactions energy: -300.630
where: short stacking energy: -115.277
Base-Backbone interact. energy: -0.273
local terms energy: -110.419859
where:
bonds (distance) C4'-P energy: -10.780
bonds (distance) P-C4' energy: -23.942
flat angles C4'-P-C4' energy: -24.858
flat angles P-C4'-P energy: -23.385
tors. eta vs tors. theta energy: -27.456
Dist. restrs. and SS energy: 4.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 337
Temperature: 0.900000
Total energy: -587.119138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.119138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.276750 (E_RNA)
where:
Base-Base interactions energy: -425.873
where: short stacking energy: -167.942
Base-Backbone interact. energy: -0.041
local terms energy: -161.363182
where:
bonds (distance) C4'-P energy: -31.438
bonds (distance) P-C4' energy: -25.010
flat angles C4'-P-C4' energy: -31.940
flat angles P-C4'-P energy: -25.148
tors. eta vs tors. theta energy: -47.827
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 337
Temperature: 0.950000
Total energy: -586.073788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.073788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.419084 (E_RNA)
where:
Base-Base interactions energy: -422.458
where: short stacking energy: -168.906
Base-Backbone interact. energy: -0.001
local terms energy: -163.961553
where:
bonds (distance) C4'-P energy: -25.344
bonds (distance) P-C4' energy: -32.457
flat angles C4'-P-C4' energy: -32.003
flat angles P-C4'-P energy: -25.917
tors. eta vs tors. theta energy: -48.240
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 337
Temperature: 1.000000
Total energy: -582.829271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.829271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.077256 (E_RNA)
where:
Base-Base interactions energy: -428.410
where: short stacking energy: -171.102
Base-Backbone interact. energy: -0.006
local terms energy: -154.660722
where:
bonds (distance) C4'-P energy: -21.163
bonds (distance) P-C4' energy: -28.818
flat angles C4'-P-C4' energy: -32.294
flat angles P-C4'-P energy: -21.623
tors. eta vs tors. theta energy: -50.764
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: 3
=====================================
Write number: 337
Temperature: 1.050000
Total energy: -567.709523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.709523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.085779 (E_RNA)
where:
Base-Base interactions energy: -415.291
where: short stacking energy: -166.793
Base-Backbone interact. energy: -0.280
local terms energy: -152.997244
where:
bonds (distance) C4'-P energy: -28.229
bonds (distance) P-C4' energy: -28.252
flat angles C4'-P-C4' energy: -29.141
flat angles P-C4'-P energy: -17.388
tors. eta vs tors. theta energy: -49.987
Dist. restrs. and SS energy: 0.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 337
Temperature: 1.100000
Total energy: -577.126401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.126401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.392418 (E_RNA)
where:
Base-Base interactions energy: -414.237
where: short stacking energy: -162.929
Base-Backbone interact. energy: -0.294
local terms energy: -163.009259
where:
bonds (distance) C4'-P energy: -26.723
bonds (distance) P-C4' energy: -29.413
flat angles C4'-P-C4' energy: -35.350
flat angles P-C4'-P energy: -23.570
tors. eta vs tors. theta energy: -47.953
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 337
Temperature: 1.150000
Total energy: -558.259845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.259845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.556441 (E_RNA)
where:
Base-Base interactions energy: -401.502
where: short stacking energy: -163.866
Base-Backbone interact. energy: -0.000
local terms energy: -157.054608
where:
bonds (distance) C4'-P energy: -26.004
bonds (distance) P-C4' energy: -26.494
flat angles C4'-P-C4' energy: -32.444
flat angles P-C4'-P energy: -23.711
tors. eta vs tors. theta energy: -48.402
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: 1
=====================================
Write number: 337
Temperature: 1.200000
Total energy: -541.253461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.253461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.481960 (E_RNA)
where:
Base-Base interactions energy: -400.322
where: short stacking energy: -163.387
Base-Backbone interact. energy: -0.001
local terms energy: -141.158964
where:
bonds (distance) C4'-P energy: -22.489
bonds (distance) P-C4' energy: -24.798
flat angles C4'-P-C4' energy: -30.817
flat angles P-C4'-P energy: -16.624
tors. eta vs tors. theta energy: -46.432
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: 8, replica: 9
=====================================
Write number: 337
Temperature: 1.250000
Total energy: -529.129829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.129829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.258814 (E_RNA)
where:
Base-Base interactions energy: -395.912
where: short stacking energy: -154.873
Base-Backbone interact. energy: 1.800
local terms energy: -135.146881
where:
bonds (distance) C4'-P energy: -23.767
bonds (distance) P-C4' energy: -20.780
flat angles C4'-P-C4' energy: -27.181
flat angles P-C4'-P energy: -20.393
tors. eta vs tors. theta energy: -43.026
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: 9, replica: 5
=====================================
Write number: 337
Temperature: 1.300000
Total energy: -527.387994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.387994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.628233 (E_RNA)
where:
Base-Base interactions energy: -391.577
where: short stacking energy: -155.085
Base-Backbone interact. energy: -0.045
local terms energy: -136.006162
where:
bonds (distance) C4'-P energy: -15.318
bonds (distance) P-C4' energy: -29.894
flat angles C4'-P-C4' energy: -22.972
flat angles P-C4'-P energy: -22.065
tors. eta vs tors. theta energy: -45.757
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: 10, replica: 10
=====================================
Write number: 337
Temperature: 1.350000
Total energy: -440.454110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.454110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.608406 (E_RNA)
where:
Base-Base interactions energy: -325.957
where: short stacking energy: -113.251
Base-Backbone interact. energy: -0.502
local terms energy: -118.149016
where:
bonds (distance) C4'-P energy: -20.700
bonds (distance) P-C4' energy: -19.897
flat angles C4'-P-C4' energy: -28.873
flat angles P-C4'-P energy: -18.045
tors. eta vs tors. theta energy: -30.635
Dist. restrs. and SS energy: 4.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 338
Temperature: 0.900000
Total energy: -597.990136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.990136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.032522 (E_RNA)
where:
Base-Base interactions energy: -429.791
where: short stacking energy: -172.217
Base-Backbone interact. energy: -0.001
local terms energy: -168.240732
where:
bonds (distance) C4'-P energy: -30.668
bonds (distance) P-C4' energy: -28.715
flat angles C4'-P-C4' energy: -32.853
flat angles P-C4'-P energy: -25.453
tors. eta vs tors. theta energy: -50.553
Dist. restrs. and SS energy: 0.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 338
Temperature: 0.950000
Total energy: -581.015759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.015759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.102159 (E_RNA)
where:
Base-Base interactions energy: -427.013
where: short stacking energy: -172.042
Base-Backbone interact. energy: -0.122
local terms energy: -153.966386
where:
bonds (distance) C4'-P energy: -22.427
bonds (distance) P-C4' energy: -25.456
flat angles C4'-P-C4' energy: -32.037
flat angles P-C4'-P energy: -24.099
tors. eta vs tors. theta energy: -49.947
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 338
Temperature: 1.000000
Total energy: -574.360983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.360983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.473825 (E_RNA)
where:
Base-Base interactions energy: -418.325
where: short stacking energy: -158.453
Base-Backbone interact. energy: -0.016
local terms energy: -156.133584
where:
bonds (distance) C4'-P energy: -28.119
bonds (distance) P-C4' energy: -28.396
flat angles C4'-P-C4' energy: -30.387
flat angles P-C4'-P energy: -21.208
tors. eta vs tors. theta energy: -48.023
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 338
Temperature: 1.050000
Total energy: -572.429650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.429650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.554765 (E_RNA)
where:
Base-Base interactions energy: -412.762
where: short stacking energy: -166.715
Base-Backbone interact. energy: -0.004
local terms energy: -160.766363
where:
bonds (distance) C4'-P energy: -29.064
bonds (distance) P-C4' energy: -27.966
flat angles C4'-P-C4' energy: -31.620
flat angles P-C4'-P energy: -24.736
tors. eta vs tors. theta energy: -47.380
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.977 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 338
Temperature: 1.100000
Total energy: -565.777990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.777990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.048568 (E_RNA)
where:
Base-Base interactions energy: -417.926
where: short stacking energy: -163.725
Base-Backbone interact. energy: -0.007
local terms energy: -148.116084
where:
bonds (distance) C4'-P energy: -24.762
bonds (distance) P-C4' energy: -31.399
flat angles C4'-P-C4' energy: -27.388
flat angles P-C4'-P energy: -20.912
tors. eta vs tors. theta energy: -43.655
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 338
Temperature: 1.150000
Total energy: -553.294069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.294069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.389243 (E_RNA)
where:
Base-Base interactions energy: -404.808
where: short stacking energy: -164.834
Base-Backbone interact. energy: -0.005
local terms energy: -152.896396
where:
bonds (distance) C4'-P energy: -28.921
bonds (distance) P-C4' energy: -22.494
flat angles C4'-P-C4' energy: -28.569
flat angles P-C4'-P energy: -25.079
tors. eta vs tors. theta energy: -47.833
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.321 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 338
Temperature: 1.200000
Total energy: -549.333632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.333632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.919632 (E_RNA)
where:
Base-Base interactions energy: -404.466
where: short stacking energy: -168.099
Base-Backbone interact. energy: -0.027
local terms energy: -145.426538
where:
bonds (distance) C4'-P energy: -21.594
bonds (distance) P-C4' energy: -23.244
flat angles C4'-P-C4' energy: -32.055
flat angles P-C4'-P energy: -21.929
tors. eta vs tors. theta energy: -46.604
Dist. restrs. and SS energy: 0.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 338
Temperature: 1.250000
Total energy: -522.875966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.875966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.116049 (E_RNA)
where:
Base-Base interactions energy: -385.988
where: short stacking energy: -151.600
Base-Backbone interact. energy: -0.010
local terms energy: -137.117731
where:
bonds (distance) C4'-P energy: -28.407
bonds (distance) P-C4' energy: -25.714
flat angles C4'-P-C4' energy: -20.631
flat angles P-C4'-P energy: -21.599
tors. eta vs tors. theta energy: -40.766
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: 5
=====================================
Write number: 338
Temperature: 1.300000
Total energy: -527.733742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.733742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.048827 (E_RNA)
where:
Base-Base interactions energy: -392.125
where: short stacking energy: -153.019
Base-Backbone interact. energy: -0.894
local terms energy: -136.438578
where:
bonds (distance) C4'-P energy: -21.855
bonds (distance) P-C4' energy: -22.155
flat angles C4'-P-C4' energy: -31.243
flat angles P-C4'-P energy: -18.662
tors. eta vs tors. theta energy: -42.523
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.409 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 338
Temperature: 1.350000
Total energy: -452.471257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.471257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.746468 (E_RNA)
where:
Base-Base interactions energy: -343.150
where: short stacking energy: -126.621
Base-Backbone interact. energy: -0.725
local terms energy: -109.871337
where:
bonds (distance) C4'-P energy: -18.017
bonds (distance) P-C4' energy: -12.706
flat angles C4'-P-C4' energy: -28.669
flat angles P-C4'-P energy: -21.095
tors. eta vs tors. theta energy: -29.384
Dist. restrs. and SS energy: 1.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 339
Temperature: 0.900000
Total energy: -583.699491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.699491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.939099 (E_RNA)
where:
Base-Base interactions energy: -421.218
where: short stacking energy: -172.127
Base-Backbone interact. energy: -0.001
local terms energy: -163.217094
where:
bonds (distance) C4'-P energy: -28.740
bonds (distance) P-C4' energy: -28.170
flat angles C4'-P-C4' energy: -35.396
flat angles P-C4'-P energy: -24.612
tors. eta vs tors. theta energy: -46.299
Dist. restrs. and SS energy: 0.240 (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: 7
=====================================
Write number: 339
Temperature: 0.950000
Total energy: -580.533043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.533043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.845090 (E_RNA)
where:
Base-Base interactions energy: -428.426
where: short stacking energy: -174.631
Base-Backbone interact. energy: -0.001
local terms energy: -152.417405
where:
bonds (distance) C4'-P energy: -25.009
bonds (distance) P-C4' energy: -26.312
flat angles C4'-P-C4' energy: -31.791
flat angles P-C4'-P energy: -20.146
tors. eta vs tors. theta energy: -49.160
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: 8
=====================================
Write number: 339
Temperature: 1.000000
Total energy: -575.409083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.409083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.644137 (E_RNA)
where:
Base-Base interactions energy: -430.286
where: short stacking energy: -168.324
Base-Backbone interact. energy: -0.292
local terms energy: -145.066058
where:
bonds (distance) C4'-P energy: -25.184
bonds (distance) P-C4' energy: -20.279
flat angles C4'-P-C4' energy: -33.806
flat angles P-C4'-P energy: -19.596
tors. eta vs tors. theta energy: -46.200
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: 339
Temperature: 1.050000
Total energy: -562.830892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.830892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.199550 (E_RNA)
where:
Base-Base interactions energy: -415.293
where: short stacking energy: -163.487
Base-Backbone interact. energy: 0.533
local terms energy: -148.438895
where:
bonds (distance) C4'-P energy: -26.683
bonds (distance) P-C4' energy: -23.624
flat angles C4'-P-C4' energy: -31.414
flat angles P-C4'-P energy: -19.992
tors. eta vs tors. theta energy: -46.725
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: 6
=====================================
Write number: 339
Temperature: 1.100000
Total energy: -555.821369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.821369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.041263 (E_RNA)
where:
Base-Base interactions energy: -413.670
where: short stacking energy: -164.700
Base-Backbone interact. energy: -0.073
local terms energy: -142.298962
where:
bonds (distance) C4'-P energy: -23.966
bonds (distance) P-C4' energy: -25.440
flat angles C4'-P-C4' energy: -28.917
flat angles P-C4'-P energy: -14.610
tors. eta vs tors. theta energy: -49.367
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 339
Temperature: 1.150000
Total energy: -557.896160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.896160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.255876 (E_RNA)
where:
Base-Base interactions energy: -405.743
where: short stacking energy: -164.519
Base-Backbone interact. energy: -0.158
local terms energy: -152.752634
where:
bonds (distance) C4'-P energy: -29.942
bonds (distance) P-C4' energy: -23.710
flat angles C4'-P-C4' energy: -28.957
flat angles P-C4'-P energy: -22.255
tors. eta vs tors. theta energy: -47.888
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 339
Temperature: 1.200000
Total energy: -541.978382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.978382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.325162 (E_RNA)
where:
Base-Base interactions energy: -398.809
where: short stacking energy: -157.711
Base-Backbone interact. energy: -0.023
local terms energy: -145.086514
where:
bonds (distance) C4'-P energy: -27.080
bonds (distance) P-C4' energy: -19.841
flat angles C4'-P-C4' energy: -30.399
flat angles P-C4'-P energy: -20.643
tors. eta vs tors. theta energy: -47.124
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.593 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 339
Temperature: 1.250000
Total energy: -543.334528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.334528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.593256 (E_RNA)
where:
Base-Base interactions energy: -410.830
where: short stacking energy: -160.102
Base-Backbone interact. energy: -0.240
local terms energy: -132.524065
where:
bonds (distance) C4'-P energy: -22.704
bonds (distance) P-C4' energy: -26.484
flat angles C4'-P-C4' energy: -25.932
flat angles P-C4'-P energy: -14.908
tors. eta vs tors. theta energy: -42.497
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: 339
Temperature: 1.300000
Total energy: -518.353823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.353823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.256706 (E_RNA)
where:
Base-Base interactions energy: -377.965
where: short stacking energy: -148.273
Base-Backbone interact. energy: -0.298
local terms energy: -140.994506
where:
bonds (distance) C4'-P energy: -26.110
bonds (distance) P-C4' energy: -20.715
flat angles C4'-P-C4' energy: -26.308
flat angles P-C4'-P energy: -23.454
tors. eta vs tors. theta energy: -44.408
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: 10
=====================================
Write number: 339
Temperature: 1.350000
Total energy: -452.899069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.899069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.998193 (E_RNA)
where:
Base-Base interactions energy: -336.014
where: short stacking energy: -115.817
Base-Backbone interact. energy: -0.888
local terms energy: -120.095772
where:
bonds (distance) C4'-P energy: -20.725
bonds (distance) P-C4' energy: -29.245
flat angles C4'-P-C4' energy: -19.400
flat angles P-C4'-P energy: -19.426
tors. eta vs tors. theta energy: -31.300
Dist. restrs. and SS energy: 4.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 340
Temperature: 0.900000
Total energy: -588.352281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.352281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.485781 (E_RNA)
where:
Base-Base interactions energy: -418.569
where: short stacking energy: -167.765
Base-Backbone interact. energy: -0.153
local terms energy: -169.763746
where:
bonds (distance) C4'-P energy: -30.903
bonds (distance) P-C4' energy: -32.111
flat angles C4'-P-C4' energy: -34.815
flat angles P-C4'-P energy: -24.441
tors. eta vs tors. theta energy: -47.494
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 340
Temperature: 0.950000
Total energy: -578.970958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.970958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.107503 (E_RNA)
where:
Base-Base interactions energy: -417.239
where: short stacking energy: -171.010
Base-Backbone interact. energy: -0.053
local terms energy: -161.815601
where:
bonds (distance) C4'-P energy: -23.361
bonds (distance) P-C4' energy: -30.247
flat angles C4'-P-C4' energy: -31.266
flat angles P-C4'-P energy: -24.828
tors. eta vs tors. theta energy: -52.114
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: 3, replica: 8
=====================================
Write number: 340
Temperature: 1.000000
Total energy: -578.157703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.157703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.270084 (E_RNA)
where:
Base-Base interactions energy: -417.549
where: short stacking energy: -176.253
Base-Backbone interact. energy: -0.993
local terms energy: -161.834571
where:
bonds (distance) C4'-P energy: -29.167
bonds (distance) P-C4' energy: -25.459
flat angles C4'-P-C4' energy: -35.123
flat angles P-C4'-P energy: -23.087
tors. eta vs tors. theta energy: -48.999
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.107 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 340
Temperature: 1.050000
Total energy: -566.249379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.249379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.272230 (E_RNA)
where:
Base-Base interactions energy: -419.710
where: short stacking energy: -169.401
Base-Backbone interact. energy: 0.279
local terms energy: -147.140256
where:
bonds (distance) C4'-P energy: -28.342
bonds (distance) P-C4' energy: -26.363
flat angles C4'-P-C4' energy: -30.543
flat angles P-C4'-P energy: -18.098
tors. eta vs tors. theta energy: -43.794
Dist. restrs. and SS energy: 0.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 340
Temperature: 1.100000
Total energy: -563.410962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.410962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.694776 (E_RNA)
where:
Base-Base interactions energy: -416.754
where: short stacking energy: -161.965
Base-Backbone interact. energy: -0.008
local terms energy: -146.933047
where:
bonds (distance) C4'-P energy: -24.246
bonds (distance) P-C4' energy: -25.752
flat angles C4'-P-C4' energy: -28.269
flat angles P-C4'-P energy: -21.195
tors. eta vs tors. theta energy: -47.472
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: 6, replica: 2
=====================================
Write number: 340
Temperature: 1.150000
Total energy: -546.390472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.390472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.617253 (E_RNA)
where:
Base-Base interactions energy: -401.510
where: short stacking energy: -158.337
Base-Backbone interact. energy: -0.092
local terms energy: -145.015633
where:
bonds (distance) C4'-P energy: -25.659
bonds (distance) P-C4' energy: -26.932
flat angles C4'-P-C4' energy: -29.576
flat angles P-C4'-P energy: -14.242
tors. eta vs tors. theta energy: -48.607
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: 7, replica: 5
=====================================
Write number: 340
Temperature: 1.200000
Total energy: -544.144080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.144080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.441858 (E_RNA)
where:
Base-Base interactions energy: -396.451
where: short stacking energy: -158.908
Base-Backbone interact. energy: -0.002
local terms energy: -147.989340
where:
bonds (distance) C4'-P energy: -15.579
bonds (distance) P-C4' energy: -29.689
flat angles C4'-P-C4' energy: -32.788
flat angles P-C4'-P energy: -21.812
tors. eta vs tors. theta energy: -48.121
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: 8, replica: 1
=====================================
Write number: 340
Temperature: 1.250000
Total energy: -519.785029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.785029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.420115 (E_RNA)
where:
Base-Base interactions energy: -379.422
where: short stacking energy: -155.158
Base-Backbone interact. energy: -0.003
local terms energy: -141.115374
where:
bonds (distance) C4'-P energy: -18.207
bonds (distance) P-C4' energy: -24.041
flat angles C4'-P-C4' energy: -34.029
flat angles P-C4'-P energy: -19.792
tors. eta vs tors. theta energy: -45.046
Dist. restrs. and SS energy: 0.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 340
Temperature: 1.300000
Total energy: -517.882149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.882149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.348614 (E_RNA)
where:
Base-Base interactions energy: -379.483
where: short stacking energy: -140.857
Base-Backbone interact. energy: -0.333
local terms energy: -138.532643
where:
bonds (distance) C4'-P energy: -22.147
bonds (distance) P-C4' energy: -21.344
flat angles C4'-P-C4' energy: -31.798
flat angles P-C4'-P energy: -19.934
tors. eta vs tors. theta energy: -43.310
Dist. restrs. and SS energy: 0.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 340
Temperature: 1.350000
Total energy: -466.845339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.845339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.384487 (E_RNA)
where:
Base-Base interactions energy: -330.240
where: short stacking energy: -120.669
Base-Backbone interact. energy: 0.095
local terms energy: -137.239851
where:
bonds (distance) C4'-P energy: -25.714
bonds (distance) P-C4' energy: -29.391
flat angles C4'-P-C4' energy: -27.417
flat angles P-C4'-P energy: -20.060
tors. eta vs tors. theta energy: -34.658
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: 1, replica: 7
=====================================
Write number: 341
Temperature: 0.900000
Total energy: -595.389138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.389138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.626334 (E_RNA)
where:
Base-Base interactions energy: -431.400
where: short stacking energy: -177.912
Base-Backbone interact. energy: -0.000
local terms energy: -164.304173
where:
bonds (distance) C4'-P energy: -29.476
bonds (distance) P-C4' energy: -23.333
flat angles C4'-P-C4' energy: -37.054
flat angles P-C4'-P energy: -24.721
tors. eta vs tors. theta energy: -49.721
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 341
Temperature: 0.950000
Total energy: -577.416534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.416534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.560655 (E_RNA)
where:
Base-Base interactions energy: -424.245
where: short stacking energy: -171.453
Base-Backbone interact. energy: -0.249
local terms energy: -155.236040
where:
bonds (distance) C4'-P energy: -30.849
bonds (distance) P-C4' energy: -21.169
flat angles C4'-P-C4' energy: -34.833
flat angles P-C4'-P energy: -21.962
tors. eta vs tors. theta energy: -46.423
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.169 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 341
Temperature: 1.000000
Total energy: -580.405365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.405365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.602735 (E_RNA)
where:
Base-Base interactions energy: -422.919
where: short stacking energy: -169.302
Base-Backbone interact. energy: -0.014
local terms energy: -157.669147
where:
bonds (distance) C4'-P energy: -33.352
bonds (distance) P-C4' energy: -23.743
flat angles C4'-P-C4' energy: -27.715
flat angles P-C4'-P energy: -26.057
tors. eta vs tors. theta energy: -46.802
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 341
Temperature: 1.050000
Total energy: -564.502889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.502889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.896527 (E_RNA)
where:
Base-Base interactions energy: -410.868
where: short stacking energy: -163.582
Base-Backbone interact. energy: -1.075
local terms energy: -152.953073
where:
bonds (distance) C4'-P energy: -24.658
bonds (distance) P-C4' energy: -23.139
flat angles C4'-P-C4' energy: -30.393
flat angles P-C4'-P energy: -29.115
tors. eta vs tors. theta energy: -45.648
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 341
Temperature: 1.100000
Total energy: -562.773165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.773165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.318102 (E_RNA)
where:
Base-Base interactions energy: -413.079
where: short stacking energy: -168.110
Base-Backbone interact. energy: -0.292
local terms energy: -151.190315
where:
bonds (distance) C4'-P energy: -22.808
bonds (distance) P-C4' energy: -26.887
flat angles C4'-P-C4' energy: -31.946
flat angles P-C4'-P energy: -20.736
tors. eta vs tors. theta energy: -48.813
Dist. restrs. and SS energy: 0.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.243 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 341
Temperature: 1.150000
Total energy: -557.468579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.468579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.858211 (E_RNA)
where:
Base-Base interactions energy: -406.190
where: short stacking energy: -161.905
Base-Backbone interact. energy: -0.028
local terms energy: -151.640856
where:
bonds (distance) C4'-P energy: -28.885
bonds (distance) P-C4' energy: -25.963
flat angles C4'-P-C4' energy: -28.263
flat angles P-C4'-P energy: -21.299
tors. eta vs tors. theta energy: -47.232
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: 2
=====================================
Write number: 341
Temperature: 1.200000
Total energy: -549.757741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.757741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.825729 (E_RNA)
where:
Base-Base interactions energy: -410.221
where: short stacking energy: -162.723
Base-Backbone interact. energy: -0.002
local terms energy: -139.603583
where:
bonds (distance) C4'-P energy: -27.868
bonds (distance) P-C4' energy: -16.779
flat angles C4'-P-C4' energy: -27.694
flat angles P-C4'-P energy: -21.530
tors. eta vs tors. theta energy: -45.732
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: 8, replica: 9
=====================================
Write number: 341
Temperature: 1.250000
Total energy: -538.737437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.737437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.889311 (E_RNA)
where:
Base-Base interactions energy: -390.236
where: short stacking energy: -153.405
Base-Backbone interact. energy: -0.001
local terms energy: -148.652301
where:
bonds (distance) C4'-P energy: -27.033
bonds (distance) P-C4' energy: -28.053
flat angles C4'-P-C4' energy: -26.354
flat angles P-C4'-P energy: -19.826
tors. eta vs tors. theta energy: -47.387
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 341
Temperature: 1.300000
Total energy: -515.540563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.540563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.131412 (E_RNA)
where:
Base-Base interactions energy: -380.800
where: short stacking energy: -147.644
Base-Backbone interact. energy: -0.001
local terms energy: -139.079514
where:
bonds (distance) C4'-P energy: -19.025
bonds (distance) P-C4' energy: -29.131
flat angles C4'-P-C4' energy: -28.628
flat angles P-C4'-P energy: -20.710
tors. eta vs tors. theta energy: -41.585
Dist. restrs. and SS energy: 0.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.750 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 341
Temperature: 1.350000
Total energy: -464.188862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.188862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.589159 (E_RNA)
where:
Base-Base interactions energy: -340.386
where: short stacking energy: -129.157
Base-Backbone interact. energy: -1.158
local terms energy: -129.044972
where:
bonds (distance) C4'-P energy: -24.925
bonds (distance) P-C4' energy: -19.026
flat angles C4'-P-C4' energy: -28.873
flat angles P-C4'-P energy: -16.370
tors. eta vs tors. theta energy: -39.851
Dist. restrs. and SS energy: 6.400 (S_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: 342
Temperature: 0.900000
Total energy: -591.144838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.144838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.167317 (E_RNA)
where:
Base-Base interactions energy: -427.449
where: short stacking energy: -173.415
Base-Backbone interact. energy: -0.001
local terms energy: -163.717092
where:
bonds (distance) C4'-P energy: -28.798
bonds (distance) P-C4' energy: -31.334
flat angles C4'-P-C4' energy: -32.822
flat angles P-C4'-P energy: -23.773
tors. eta vs tors. theta energy: -46.990
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: 2, replica: 4
=====================================
Write number: 342
Temperature: 0.950000
Total energy: -581.051334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.051334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.166963 (E_RNA)
where:
Base-Base interactions energy: -430.722
where: short stacking energy: -174.321
Base-Backbone interact. energy: -0.003
local terms energy: -151.620994
where:
bonds (distance) C4'-P energy: -26.922
bonds (distance) P-C4' energy: -24.332
flat angles C4'-P-C4' energy: -30.781
flat angles P-C4'-P energy: -20.346
tors. eta vs tors. theta energy: -49.240
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.180 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 342
Temperature: 1.000000
Total energy: -570.592523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.592523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.212053 (E_RNA)
where:
Base-Base interactions energy: -407.308
where: short stacking energy: -168.164
Base-Backbone interact. energy: -0.004
local terms energy: -163.900468
where:
bonds (distance) C4'-P energy: -27.233
bonds (distance) P-C4' energy: -29.624
flat angles C4'-P-C4' energy: -31.919
flat angles P-C4'-P energy: -23.996
tors. eta vs tors. theta energy: -51.128
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: 4, replica: 6
=====================================
Write number: 342
Temperature: 1.050000
Total energy: -560.874414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.874414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.508380 (E_RNA)
where:
Base-Base interactions energy: -407.054
where: short stacking energy: -162.325
Base-Backbone interact. energy: -0.003
local terms energy: -154.451202
where:
bonds (distance) C4'-P energy: -23.747
bonds (distance) P-C4' energy: -26.777
flat angles C4'-P-C4' energy: -35.558
flat angles P-C4'-P energy: -21.844
tors. eta vs tors. theta energy: -46.525
Dist. restrs. and SS energy: 0.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 342
Temperature: 1.100000
Total energy: -554.567334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.567334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.951952 (E_RNA)
where:
Base-Base interactions energy: -408.348
where: short stacking energy: -163.896
Base-Backbone interact. energy: -0.201
local terms energy: -146.939421
where:
bonds (distance) C4'-P energy: -21.793
bonds (distance) P-C4' energy: -29.465
flat angles C4'-P-C4' energy: -26.216
flat angles P-C4'-P energy: -24.598
tors. eta vs tors. theta energy: -44.866
Dist. restrs. and SS energy: 0.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 342
Temperature: 1.150000
Total energy: -541.144601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.144601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.238749 (E_RNA)
where:
Base-Base interactions energy: -393.466
where: short stacking energy: -157.046
Base-Backbone interact. energy: 0.954
local terms energy: -148.726934
where:
bonds (distance) C4'-P energy: -24.703
bonds (distance) P-C4' energy: -29.429
flat angles C4'-P-C4' energy: -28.369
flat angles P-C4'-P energy: -21.806
tors. eta vs tors. theta energy: -44.420
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 342
Temperature: 1.200000
Total energy: -535.486200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.486200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.524060 (E_RNA)
where:
Base-Base interactions energy: -397.631
where: short stacking energy: -153.015
Base-Backbone interact. energy: -0.007
local terms energy: -137.921620
where:
bonds (distance) C4'-P energy: -24.338
bonds (distance) P-C4' energy: -29.410
flat angles C4'-P-C4' energy: -25.636
flat angles P-C4'-P energy: -16.556
tors. eta vs tors. theta energy: -41.980
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 342
Temperature: 1.250000
Total energy: -532.737723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.737723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.221879 (E_RNA)
where:
Base-Base interactions energy: -394.055
where: short stacking energy: -157.548
Base-Backbone interact. energy: -0.737
local terms energy: -138.429104
where:
bonds (distance) C4'-P energy: -13.031
bonds (distance) P-C4' energy: -28.820
flat angles C4'-P-C4' energy: -29.764
flat angles P-C4'-P energy: -23.773
tors. eta vs tors. theta energy: -43.041
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: 9, replica: 1
=====================================
Write number: 342
Temperature: 1.300000
Total energy: -529.198224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.198224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.658170 (E_RNA)
where:
Base-Base interactions energy: -396.616
where: short stacking energy: -157.694
Base-Backbone interact. energy: -0.310
local terms energy: -135.344381
where:
bonds (distance) C4'-P energy: -20.206
bonds (distance) P-C4' energy: -19.450
flat angles C4'-P-C4' energy: -30.746
flat angles P-C4'-P energy: -22.249
tors. eta vs tors. theta energy: -42.693
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.612 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 342
Temperature: 1.350000
Total energy: -455.263006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.263006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.745355 (E_RNA)
where:
Base-Base interactions energy: -343.630
where: short stacking energy: -128.459
Base-Backbone interact. energy: 1.774
local terms energy: -115.889580
where:
bonds (distance) C4'-P energy: -18.748
bonds (distance) P-C4' energy: -17.953
flat angles C4'-P-C4' energy: -29.574
flat angles P-C4'-P energy: -17.111
tors. eta vs tors. theta energy: -32.503
Dist. restrs. and SS energy: 2.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 343
Temperature: 0.900000
Total energy: -595.347415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.347415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.607403 (E_RNA)
where:
Base-Base interactions energy: -431.074
where: short stacking energy: -177.369
Base-Backbone interact. energy: -0.330
local terms energy: -166.618616
where:
bonds (distance) C4'-P energy: -30.725
bonds (distance) P-C4' energy: -32.102
flat angles C4'-P-C4' energy: -31.723
flat angles P-C4'-P energy: -22.396
tors. eta vs tors. theta energy: -49.673
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.415 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 343
Temperature: 0.950000
Total energy: -585.768020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.768020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.903121 (E_RNA)
where:
Base-Base interactions energy: -428.717
where: short stacking energy: -172.239
Base-Backbone interact. energy: -0.012
local terms energy: -157.647252
where:
bonds (distance) C4'-P energy: -21.782
bonds (distance) P-C4' energy: -23.557
flat angles C4'-P-C4' energy: -36.279
flat angles P-C4'-P energy: -27.076
tors. eta vs tors. theta energy: -48.953
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 343
Temperature: 1.000000
Total energy: -569.511561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.511561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.756595 (E_RNA)
where:
Base-Base interactions energy: -420.195
where: short stacking energy: -165.555
Base-Backbone interact. energy: -0.333
local terms energy: -149.227933
where:
bonds (distance) C4'-P energy: -18.070
bonds (distance) P-C4' energy: -31.629
flat angles C4'-P-C4' energy: -32.350
flat angles P-C4'-P energy: -18.813
tors. eta vs tors. theta energy: -48.368
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: 4, replica: 5
=====================================
Write number: 343
Temperature: 1.050000
Total energy: -558.114396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.114396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.209013 (E_RNA)
where:
Base-Base interactions energy: -407.303
where: short stacking energy: -158.432
Base-Backbone interact. energy: -0.044
local terms energy: -153.252043
where:
bonds (distance) C4'-P energy: -27.506
bonds (distance) P-C4' energy: -25.506
flat angles C4'-P-C4' energy: -31.372
flat angles P-C4'-P energy: -22.006
tors. eta vs tors. theta energy: -46.862
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.391 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 343
Temperature: 1.100000
Total energy: -546.730962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.730962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.857436 (E_RNA)
where:
Base-Base interactions energy: -403.355
where: short stacking energy: -151.257
Base-Backbone interact. energy: -0.059
local terms energy: -143.444331
where:
bonds (distance) C4'-P energy: -14.337
bonds (distance) P-C4' energy: -28.103
flat angles C4'-P-C4' energy: -32.884
flat angles P-C4'-P energy: -23.649
tors. eta vs tors. theta energy: -44.473
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 343
Temperature: 1.150000
Total energy: -558.961712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.961712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.135809 (E_RNA)
where:
Base-Base interactions energy: -410.150
where: short stacking energy: -162.675
Base-Backbone interact. energy: -0.028
local terms energy: -148.958356
where:
bonds (distance) C4'-P energy: -26.142
bonds (distance) P-C4' energy: -25.101
flat angles C4'-P-C4' energy: -27.724
flat angles P-C4'-P energy: -21.002
tors. eta vs tors. theta energy: -48.989
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 343
Temperature: 1.200000
Total energy: -542.147471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.147471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.333033 (E_RNA)
where:
Base-Base interactions energy: -395.451
where: short stacking energy: -153.242
Base-Backbone interact. energy: -0.002
local terms energy: -147.494939
where:
bonds (distance) C4'-P energy: -23.276
bonds (distance) P-C4' energy: -28.307
flat angles C4'-P-C4' energy: -31.141
flat angles P-C4'-P energy: -19.685
tors. eta vs tors. theta energy: -45.087
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 343
Temperature: 1.250000
Total energy: -536.100212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.100212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.275606 (E_RNA)
where:
Base-Base interactions energy: -394.046
where: short stacking energy: -155.391
Base-Backbone interact. energy: -0.034
local terms energy: -142.195296
where:
bonds (distance) C4'-P energy: -22.289
bonds (distance) P-C4' energy: -25.536
flat angles C4'-P-C4' energy: -29.075
flat angles P-C4'-P energy: -20.102
tors. eta vs tors. theta energy: -45.194
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 343
Temperature: 1.300000
Total energy: -524.573773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.573773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.640374 (E_RNA)
where:
Base-Base interactions energy: -393.137
where: short stacking energy: -154.764
Base-Backbone interact. energy: 0.346
local terms energy: -132.073266
where:
bonds (distance) C4'-P energy: -20.561
bonds (distance) P-C4' energy: -22.607
flat angles C4'-P-C4' energy: -28.121
flat angles P-C4'-P energy: -17.441
tors. eta vs tors. theta energy: -43.343
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 343
Temperature: 1.350000
Total energy: -451.283754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.283754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.096842 (E_RNA)
where:
Base-Base interactions energy: -329.448
where: short stacking energy: -121.179
Base-Backbone interact. energy: -0.294
local terms energy: -122.355011
where:
bonds (distance) C4'-P energy: -23.253
bonds (distance) P-C4' energy: -17.339
flat angles C4'-P-C4' energy: -30.614
flat angles P-C4'-P energy: -18.347
tors. eta vs tors. theta energy: -32.801
Dist. restrs. and SS energy: 0.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 344
Temperature: 0.900000
Total energy: -595.294989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.294989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.656107 (E_RNA)
where:
Base-Base interactions energy: -429.785
where: short stacking energy: -172.129
Base-Backbone interact. energy: -0.338
local terms energy: -165.532629
where:
bonds (distance) C4'-P energy: -29.578
bonds (distance) P-C4' energy: -30.535
flat angles C4'-P-C4' energy: -32.506
flat angles P-C4'-P energy: -24.685
tors. eta vs tors. theta energy: -48.228
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 344
Temperature: 0.950000
Total energy: -585.501637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.501637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.788199 (E_RNA)
where:
Base-Base interactions energy: -423.116
where: short stacking energy: -172.956
Base-Backbone interact. energy: -0.000
local terms energy: -162.672231
where:
bonds (distance) C4'-P energy: -28.706
bonds (distance) P-C4' energy: -26.661
flat angles C4'-P-C4' energy: -31.278
flat angles P-C4'-P energy: -24.036
tors. eta vs tors. theta energy: -51.990
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 344
Temperature: 1.000000
Total energy: -573.889676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.889676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.083378 (E_RNA)
where:
Base-Base interactions energy: -415.178
where: short stacking energy: -164.475
Base-Backbone interact. energy: -0.241
local terms energy: -158.733301
where:
bonds (distance) C4'-P energy: -26.563
bonds (distance) P-C4' energy: -30.529
flat angles C4'-P-C4' energy: -32.750
flat angles P-C4'-P energy: -20.010
tors. eta vs tors. theta energy: -48.882
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 344
Temperature: 1.050000
Total energy: -570.071065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.071065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.120330 (E_RNA)
where:
Base-Base interactions energy: -422.326
where: short stacking energy: -167.163
Base-Backbone interact. energy: -0.004
local terms energy: -147.790316
where:
bonds (distance) C4'-P energy: -17.752
bonds (distance) P-C4' energy: -32.186
flat angles C4'-P-C4' energy: -28.238
flat angles P-C4'-P energy: -20.810
tors. eta vs tors. theta energy: -48.805
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 344
Temperature: 1.100000
Total energy: -572.234273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.234273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.792227 (E_RNA)
where:
Base-Base interactions energy: -411.781
where: short stacking energy: -163.804
Base-Backbone interact. energy: -0.123
local terms energy: -161.063305
where:
bonds (distance) C4'-P energy: -26.772
bonds (distance) P-C4' energy: -29.554
flat angles C4'-P-C4' energy: -31.777
flat angles P-C4'-P energy: -25.891
tors. eta vs tors. theta energy: -47.070
Dist. restrs. and SS energy: 0.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 344
Temperature: 1.150000
Total energy: -541.614195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.614195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.166087 (E_RNA)
where:
Base-Base interactions energy: -393.919
where: short stacking energy: -157.262
Base-Backbone interact. energy: -0.007
local terms energy: -148.240422
where:
bonds (distance) C4'-P energy: -27.618
bonds (distance) P-C4' energy: -33.386
flat angles C4'-P-C4' energy: -25.321
flat angles P-C4'-P energy: -17.931
tors. eta vs tors. theta energy: -43.984
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: 7, replica: 2
=====================================
Write number: 344
Temperature: 1.200000
Total energy: -536.520753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.520753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.867933 (E_RNA)
where:
Base-Base interactions energy: -394.215
where: short stacking energy: -149.754
Base-Backbone interact. energy: -0.006
local terms energy: -143.435571
where:
bonds (distance) C4'-P energy: -24.918
bonds (distance) P-C4' energy: -24.879
flat angles C4'-P-C4' energy: -27.766
flat angles P-C4'-P energy: -21.195
tors. eta vs tors. theta energy: -44.678
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.788 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 344
Temperature: 1.250000
Total energy: -526.250647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.250647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.458303 (E_RNA)
where:
Base-Base interactions energy: -375.246
where: short stacking energy: -149.294
Base-Backbone interact. energy: -0.049
local terms energy: -151.163161
where:
bonds (distance) C4'-P energy: -23.064
bonds (distance) P-C4' energy: -26.673
flat angles C4'-P-C4' energy: -33.820
flat angles P-C4'-P energy: -23.543
tors. eta vs tors. theta energy: -44.064
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: 10
=====================================
Write number: 344
Temperature: 1.300000
Total energy: -481.789934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.789934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.230322 (E_RNA)
where:
Base-Base interactions energy: -364.892
where: short stacking energy: -141.061
Base-Backbone interact. energy: -0.545
local terms energy: -117.792705
where:
bonds (distance) C4'-P energy: -23.575
bonds (distance) P-C4' energy: -18.988
flat angles C4'-P-C4' energy: -23.704
flat angles P-C4'-P energy: -20.795
tors. eta vs tors. theta energy: -30.730
Dist. restrs. and SS energy: 1.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 344
Temperature: 1.350000
Total energy: -507.345509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.345509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.728803 (E_RNA)
where:
Base-Base interactions energy: -383.498
where: short stacking energy: -151.272
Base-Backbone interact. energy: -0.334
local terms energy: -123.896287
where:
bonds (distance) C4'-P energy: -17.822
bonds (distance) P-C4' energy: -15.141
flat angles C4'-P-C4' energy: -30.980
flat angles P-C4'-P energy: -15.582
tors. eta vs tors. theta energy: -44.371
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: 1, replica: 4
=====================================
Write number: 345
Temperature: 0.900000
Total energy: -587.659770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.659770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.853996 (E_RNA)
where:
Base-Base interactions energy: -431.602
where: short stacking energy: -171.969
Base-Backbone interact. energy: -0.003
local terms energy: -156.248799
where:
bonds (distance) C4'-P energy: -27.701
bonds (distance) P-C4' energy: -30.201
flat angles C4'-P-C4' energy: -28.527
flat angles P-C4'-P energy: -22.601
tors. eta vs tors. theta energy: -47.219
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 345
Temperature: 0.950000
Total energy: -595.074648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.074648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.234149 (E_RNA)
where:
Base-Base interactions energy: -426.866
where: short stacking energy: -167.175
Base-Backbone interact. energy: -0.010
local terms energy: -168.693740
where:
bonds (distance) C4'-P energy: -28.818
bonds (distance) P-C4' energy: -31.355
flat angles C4'-P-C4' energy: -35.125
flat angles P-C4'-P energy: -23.162
tors. eta vs tors. theta energy: -50.234
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 345
Temperature: 1.000000
Total energy: -571.487030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.487030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.530510 (E_RNA)
where:
Base-Base interactions energy: -413.623
where: short stacking energy: -160.051
Base-Backbone interact. energy: -0.079
local terms energy: -158.261047
where:
bonds (distance) C4'-P energy: -29.456
bonds (distance) P-C4' energy: -31.093
flat angles C4'-P-C4' energy: -28.116
flat angles P-C4'-P energy: -24.441
tors. eta vs tors. theta energy: -45.154
Dist. restrs. and SS energy: 0.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 345
Temperature: 1.050000
Total energy: -573.719514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.719514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.775903 (E_RNA)
where:
Base-Base interactions energy: -412.010
where: short stacking energy: -162.748
Base-Backbone interact. energy: -0.001
local terms energy: -161.764870
where:
bonds (distance) C4'-P energy: -28.319
bonds (distance) P-C4' energy: -25.103
flat angles C4'-P-C4' energy: -32.168
flat angles P-C4'-P energy: -25.784
tors. eta vs tors. theta energy: -50.390
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 345
Temperature: 1.100000
Total energy: -561.445831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.445831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.509558 (E_RNA)
where:
Base-Base interactions energy: -411.279
where: short stacking energy: -158.037
Base-Backbone interact. energy: -0.006
local terms energy: -150.224879
where:
bonds (distance) C4'-P energy: -28.632
bonds (distance) P-C4' energy: -25.743
flat angles C4'-P-C4' energy: -30.127
flat angles P-C4'-P energy: -20.022
tors. eta vs tors. theta energy: -45.701
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: 6, replica: 2
=====================================
Write number: 345
Temperature: 1.150000
Total energy: -551.490948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.490948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.268326 (E_RNA)
where:
Base-Base interactions energy: -400.496
where: short stacking energy: -153.813
Base-Backbone interact. energy: -0.001
local terms energy: -152.026252
where:
bonds (distance) C4'-P energy: -21.824
bonds (distance) P-C4' energy: -24.350
flat angles C4'-P-C4' energy: -36.801
flat angles P-C4'-P energy: -22.664
tors. eta vs tors. theta energy: -46.388
Dist. restrs. and SS energy: 0.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 345
Temperature: 1.200000
Total energy: -542.237995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.237995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.501208 (E_RNA)
where:
Base-Base interactions energy: -399.421
where: short stacking energy: -159.442
Base-Backbone interact. energy: -0.172
local terms energy: -142.908459
where:
bonds (distance) C4'-P energy: -19.938
bonds (distance) P-C4' energy: -24.838
flat angles C4'-P-C4' energy: -29.272
flat angles P-C4'-P energy: -22.631
tors. eta vs tors. theta energy: -46.229
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: 3
=====================================
Write number: 345
Temperature: 1.250000
Total energy: -539.023677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.023677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.542837 (E_RNA)
where:
Base-Base interactions energy: -400.204
where: short stacking energy: -159.721
Base-Backbone interact. energy: 1.823
local terms energy: -141.162353
where:
bonds (distance) C4'-P energy: -22.702
bonds (distance) P-C4' energy: -31.298
flat angles C4'-P-C4' energy: -26.893
flat angles P-C4'-P energy: -12.847
tors. eta vs tors. theta energy: -47.422
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: 9, replica: 10
=====================================
Write number: 345
Temperature: 1.300000
Total energy: -488.816994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.816994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.017397 (E_RNA)
where:
Base-Base interactions energy: -364.840
where: short stacking energy: -141.737
Base-Backbone interact. energy: 0.601
local terms energy: -126.778850
where:
bonds (distance) C4'-P energy: -30.818
bonds (distance) P-C4' energy: -21.989
flat angles C4'-P-C4' energy: -22.850
flat angles P-C4'-P energy: -14.477
tors. eta vs tors. theta energy: -36.644
Dist. restrs. and SS energy: 2.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 345
Temperature: 1.350000
Total energy: -513.876140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.876140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.103870 (E_RNA)
where:
Base-Base interactions energy: -380.647
where: short stacking energy: -142.810
Base-Backbone interact. energy: -0.190
local terms energy: -134.514062
where:
bonds (distance) C4'-P energy: -20.246
bonds (distance) P-C4' energy: -25.251
flat angles C4'-P-C4' energy: -30.796
flat angles P-C4'-P energy: -13.021
tors. eta vs tors. theta energy: -45.200
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.247 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 346
Temperature: 0.900000
Total energy: -594.071824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.071824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.194672 (E_RNA)
where:
Base-Base interactions energy: -432.083
where: short stacking energy: -177.156
Base-Backbone interact. energy: -0.123
local terms energy: -162.773662
where:
bonds (distance) C4'-P energy: -25.541
bonds (distance) P-C4' energy: -21.819
flat angles C4'-P-C4' energy: -35.704
flat angles P-C4'-P energy: -27.998
tors. eta vs tors. theta energy: -51.712
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.785 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 346
Temperature: 0.950000
Total energy: -583.489302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.489302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.740497 (E_RNA)
where:
Base-Base interactions energy: -412.702
where: short stacking energy: -163.115
Base-Backbone interact. energy: -0.289
local terms energy: -172.056802
where:
bonds (distance) C4'-P energy: -31.790
bonds (distance) P-C4' energy: -29.714
flat angles C4'-P-C4' energy: -36.495
flat angles P-C4'-P energy: -25.520
tors. eta vs tors. theta energy: -48.538
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.308 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 346
Temperature: 1.000000
Total energy: -577.860280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.860280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.996714 (E_RNA)
where:
Base-Base interactions energy: -419.664
where: short stacking energy: -168.783
Base-Backbone interact. energy: -0.002
local terms energy: -158.330865
where:
bonds (distance) C4'-P energy: -23.917
bonds (distance) P-C4' energy: -29.303
flat angles C4'-P-C4' energy: -33.608
flat angles P-C4'-P energy: -22.207
tors. eta vs tors. theta energy: -49.296
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 346
Temperature: 1.050000
Total energy: -560.670899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.670899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.829927 (E_RNA)
where:
Base-Base interactions energy: -413.455
where: short stacking energy: -166.156
Base-Backbone interact. energy: -0.165
local terms energy: -148.516527
where:
bonds (distance) C4'-P energy: -25.753
bonds (distance) P-C4' energy: -23.631
flat angles C4'-P-C4' energy: -29.736
flat angles P-C4'-P energy: -19.027
tors. eta vs tors. theta energy: -50.370
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.307 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 346
Temperature: 1.100000
Total energy: -558.874040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.874040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.030232 (E_RNA)
where:
Base-Base interactions energy: -415.170
where: short stacking energy: -162.635
Base-Backbone interact. energy: -0.013
local terms energy: -143.847041
where:
bonds (distance) C4'-P energy: -23.572
bonds (distance) P-C4' energy: -23.790
flat angles C4'-P-C4' energy: -29.457
flat angles P-C4'-P energy: -19.506
tors. eta vs tors. theta energy: -47.523
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: 6, replica: 2
=====================================
Write number: 346
Temperature: 1.150000
Total energy: -560.276822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.276822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.466148 (E_RNA)
where:
Base-Base interactions energy: -406.297
where: short stacking energy: -155.451
Base-Backbone interact. energy: 0.007
local terms energy: -154.175711
where:
bonds (distance) C4'-P energy: -25.922
bonds (distance) P-C4' energy: -25.247
flat angles C4'-P-C4' energy: -29.657
flat angles P-C4'-P energy: -25.267
tors. eta vs tors. theta energy: -48.082
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 346
Temperature: 1.200000
Total energy: -548.062154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.062154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.438010 (E_RNA)
where:
Base-Base interactions energy: -400.586
where: short stacking energy: -156.045
Base-Backbone interact. energy: -0.306
local terms energy: -147.545977
where:
bonds (distance) C4'-P energy: -27.560
bonds (distance) P-C4' energy: -28.702
flat angles C4'-P-C4' energy: -27.253
flat angles P-C4'-P energy: -19.000
tors. eta vs tors. theta energy: -45.031
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: 8, replica: 3
=====================================
Write number: 346
Temperature: 1.250000
Total energy: -536.351016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.351016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.880300 (E_RNA)
where:
Base-Base interactions energy: -405.432
where: short stacking energy: -157.824
Base-Backbone interact. energy: -0.063
local terms energy: -131.384876
where:
bonds (distance) C4'-P energy: -15.370
bonds (distance) P-C4' energy: -23.504
flat angles C4'-P-C4' energy: -25.395
flat angles P-C4'-P energy: -18.545
tors. eta vs tors. theta energy: -48.570
Dist. restrs. and SS energy: 0.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 346
Temperature: 1.300000
Total energy: -524.167525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.167525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.587434 (E_RNA)
where:
Base-Base interactions energy: -386.270
where: short stacking energy: -152.639
Base-Backbone interact. energy: -0.531
local terms energy: -139.104901
where:
bonds (distance) C4'-P energy: -22.617
bonds (distance) P-C4' energy: -25.365
flat angles C4'-P-C4' energy: -27.088
flat angles P-C4'-P energy: -17.877
tors. eta vs tors. theta energy: -46.158
Dist. restrs. and SS energy: 0.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.318 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 346
Temperature: 1.350000
Total energy: -448.652912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.652912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.700791 (E_RNA)
where:
Base-Base interactions energy: -324.915
where: short stacking energy: -128.956
Base-Backbone interact. energy: -0.185
local terms energy: -126.600621
where:
bonds (distance) C4'-P energy: -25.633
bonds (distance) P-C4' energy: -23.422
flat angles C4'-P-C4' energy: -27.935
flat angles P-C4'-P energy: -16.910
tors. eta vs tors. theta energy: -32.700
Dist. restrs. and SS energy: 3.048 (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: 7
=====================================
Write number: 347
Temperature: 0.900000
Total energy: -591.176701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.176701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.216602 (E_RNA)
where:
Base-Base interactions energy: -435.466
where: short stacking energy: -169.089
Base-Backbone interact. energy: -0.126
local terms energy: -158.488930
where:
bonds (distance) C4'-P energy: -28.477
bonds (distance) P-C4' energy: -24.919
flat angles C4'-P-C4' energy: -31.684
flat angles P-C4'-P energy: -26.021
tors. eta vs tors. theta energy: -47.389
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.865 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 347
Temperature: 0.950000
Total energy: -587.924611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.924611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.222782 (E_RNA)
where:
Base-Base interactions energy: -425.528
where: short stacking energy: -172.031
Base-Backbone interact. energy: -0.122
local terms energy: -162.572500
where:
bonds (distance) C4'-P energy: -23.325
bonds (distance) P-C4' energy: -26.452
flat angles C4'-P-C4' energy: -33.979
flat angles P-C4'-P energy: -28.768
tors. eta vs tors. theta energy: -50.049
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 347
Temperature: 1.000000
Total energy: -574.343527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.343527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.381560 (E_RNA)
where:
Base-Base interactions energy: -419.076
where: short stacking energy: -161.402
Base-Backbone interact. energy: 0.283
local terms energy: -155.795400
where:
bonds (distance) C4'-P energy: -21.259
bonds (distance) P-C4' energy: -26.541
flat angles C4'-P-C4' energy: -34.717
flat angles P-C4'-P energy: -23.906
tors. eta vs tors. theta energy: -49.372
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 347
Temperature: 1.050000
Total energy: -573.501002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.501002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.806586 (E_RNA)
where:
Base-Base interactions energy: -414.328
where: short stacking energy: -165.274
Base-Backbone interact. energy: -1.155
local terms energy: -158.323415
where:
bonds (distance) C4'-P energy: -28.186
bonds (distance) P-C4' energy: -25.490
flat angles C4'-P-C4' energy: -31.416
flat angles P-C4'-P energy: -24.111
tors. eta vs tors. theta energy: -49.121
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 347
Temperature: 1.100000
Total energy: -563.380085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.380085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.579839 (E_RNA)
where:
Base-Base interactions energy: -404.431
where: short stacking energy: -158.823
Base-Backbone interact. energy: -0.007
local terms energy: -159.847779
where:
bonds (distance) C4'-P energy: -23.730
bonds (distance) P-C4' energy: -31.310
flat angles C4'-P-C4' energy: -31.538
flat angles P-C4'-P energy: -24.026
tors. eta vs tors. theta energy: -49.244
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.706 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 347
Temperature: 1.150000
Total energy: -553.729374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.729374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.860508 (E_RNA)
where:
Base-Base interactions energy: -406.089
where: short stacking energy: -155.108
Base-Backbone interact. energy: -0.221
local terms energy: -147.550218
where:
bonds (distance) C4'-P energy: -29.246
bonds (distance) P-C4' energy: -22.352
flat angles C4'-P-C4' energy: -26.713
flat angles P-C4'-P energy: -25.008
tors. eta vs tors. theta energy: -44.232
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: 7, replica: 2
=====================================
Write number: 347
Temperature: 1.200000
Total energy: -548.990643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.990643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.054824 (E_RNA)
where:
Base-Base interactions energy: -402.516
where: short stacking energy: -161.141
Base-Backbone interact. energy: -0.044
local terms energy: -146.495205
where:
bonds (distance) C4'-P energy: -19.297
bonds (distance) P-C4' energy: -31.818
flat angles C4'-P-C4' energy: -28.605
flat angles P-C4'-P energy: -16.653
tors. eta vs tors. theta energy: -50.121
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: 8, replica: 1
=====================================
Write number: 347
Temperature: 1.250000
Total energy: -526.920973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.920973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.168512 (E_RNA)
where:
Base-Base interactions energy: -383.478
where: short stacking energy: -143.949
Base-Backbone interact. energy: 1.860
local terms energy: -145.599356
where:
bonds (distance) C4'-P energy: -27.209
bonds (distance) P-C4' energy: -26.813
flat angles C4'-P-C4' energy: -27.504
flat angles P-C4'-P energy: -22.742
tors. eta vs tors. theta energy: -41.331
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 347
Temperature: 1.300000
Total energy: -524.961680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.961680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.251721 (E_RNA)
where:
Base-Base interactions energy: -389.664
where: short stacking energy: -156.177
Base-Backbone interact. energy: -0.009
local terms energy: -135.578197
where:
bonds (distance) C4'-P energy: -21.370
bonds (distance) P-C4' energy: -21.809
flat angles C4'-P-C4' energy: -27.675
flat angles P-C4'-P energy: -18.790
tors. eta vs tors. theta energy: -45.933
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 347
Temperature: 1.350000
Total energy: -452.828024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.828024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.417606 (E_RNA)
where:
Base-Base interactions energy: -336.416
where: short stacking energy: -127.865
Base-Backbone interact. energy: -0.726
local terms energy: -117.275707
where:
bonds (distance) C4'-P energy: -27.769
bonds (distance) P-C4' energy: -16.566
flat angles C4'-P-C4' energy: -27.131
flat angles P-C4'-P energy: -15.895
tors. eta vs tors. theta energy: -29.913
Dist. restrs. and SS energy: 1.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 348
Temperature: 0.900000
Total energy: -592.175372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.175372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.198212 (E_RNA)
where:
Base-Base interactions energy: -434.427
where: short stacking energy: -173.912
Base-Backbone interact. energy: -0.004
local terms energy: -157.766982
where:
bonds (distance) C4'-P energy: -26.336
bonds (distance) P-C4' energy: -25.445
flat angles C4'-P-C4' energy: -32.107
flat angles P-C4'-P energy: -24.396
tors. eta vs tors. theta energy: -49.483
Dist. restrs. and SS energy: 0.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 348
Temperature: 0.950000
Total energy: -583.749370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.749370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.008983 (E_RNA)
where:
Base-Base interactions energy: -419.499
where: short stacking energy: -167.774
Base-Backbone interact. energy: -0.035
local terms energy: -165.090387
where:
bonds (distance) C4'-P energy: -28.697
bonds (distance) P-C4' energy: -29.184
flat angles C4'-P-C4' energy: -31.782
flat angles P-C4'-P energy: -27.340
tors. eta vs tors. theta energy: -48.088
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 348
Temperature: 1.000000
Total energy: -581.385991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.385991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.657575 (E_RNA)
where:
Base-Base interactions energy: -419.421
where: short stacking energy: -170.579
Base-Backbone interact. energy: -0.801
local terms energy: -161.477552
where:
bonds (distance) C4'-P energy: -25.747
bonds (distance) P-C4' energy: -26.171
flat angles C4'-P-C4' energy: -38.260
flat angles P-C4'-P energy: -22.405
tors. eta vs tors. theta energy: -48.895
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 348
Temperature: 1.050000
Total energy: -567.399838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.399838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.558801 (E_RNA)
where:
Base-Base interactions energy: -416.227
where: short stacking energy: -163.248
Base-Backbone interact. energy: 0.065
local terms energy: -151.396841
where:
bonds (distance) C4'-P energy: -22.426
bonds (distance) P-C4' energy: -27.554
flat angles C4'-P-C4' energy: -29.079
flat angles P-C4'-P energy: -23.749
tors. eta vs tors. theta energy: -48.589
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 348
Temperature: 1.100000
Total energy: -554.225095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.225095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.790202 (E_RNA)
where:
Base-Base interactions energy: -401.981
where: short stacking energy: -158.936
Base-Backbone interact. energy: -0.125
local terms energy: -152.871276
where:
bonds (distance) C4'-P energy: -24.624
bonds (distance) P-C4' energy: -25.782
flat angles C4'-P-C4' energy: -30.765
flat angles P-C4'-P energy: -23.222
tors. eta vs tors. theta energy: -48.479
Dist. restrs. and SS energy: 0.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 348
Temperature: 1.150000
Total energy: -554.065250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.065250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.744255 (E_RNA)
where:
Base-Base interactions energy: -399.535
where: short stacking energy: -160.576
Base-Backbone interact. energy: -0.001
local terms energy: -155.208664
where:
bonds (distance) C4'-P energy: -25.431
bonds (distance) P-C4' energy: -27.651
flat angles C4'-P-C4' energy: -33.025
flat angles P-C4'-P energy: -24.344
tors. eta vs tors. theta energy: -44.757
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: 7, replica: 1
=====================================
Write number: 348
Temperature: 1.200000
Total energy: -528.766854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.766854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.053218 (E_RNA)
where:
Base-Base interactions energy: -398.008
where: short stacking energy: -150.504
Base-Backbone interact. energy: -0.162
local terms energy: -130.883292
where:
bonds (distance) C4'-P energy: -15.284
bonds (distance) P-C4' energy: -19.332
flat angles C4'-P-C4' energy: -34.131
flat angles P-C4'-P energy: -22.119
tors. eta vs tors. theta energy: -40.017
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 348
Temperature: 1.250000
Total energy: -531.155649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.155649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.452295 (E_RNA)
where:
Base-Base interactions energy: -396.186
where: short stacking energy: -156.143
Base-Backbone interact. energy: -0.043
local terms energy: -135.222640
where:
bonds (distance) C4'-P energy: -18.195
bonds (distance) P-C4' energy: -25.018
flat angles C4'-P-C4' energy: -23.711
flat angles P-C4'-P energy: -24.036
tors. eta vs tors. theta energy: -44.262
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: 3
=====================================
Write number: 348
Temperature: 1.300000
Total energy: -530.778858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.778858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.245354 (E_RNA)
where:
Base-Base interactions energy: -394.803
where: short stacking energy: -164.234
Base-Backbone interact. energy: -0.467
local terms energy: -135.975367
where:
bonds (distance) C4'-P energy: -28.072
bonds (distance) P-C4' energy: -20.973
flat angles C4'-P-C4' energy: -23.336
flat angles P-C4'-P energy: -19.046
tors. eta vs tors. theta energy: -44.548
Dist. restrs. and SS energy: 0.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 348
Temperature: 1.350000
Total energy: -451.142966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.142966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.913247 (E_RNA)
where:
Base-Base interactions energy: -335.965
where: short stacking energy: -127.598
Base-Backbone interact. energy: 2.235
local terms energy: -118.183515
where:
bonds (distance) C4'-P energy: -16.736
bonds (distance) P-C4' energy: -22.160
flat angles C4'-P-C4' energy: -26.086
flat angles P-C4'-P energy: -22.504
tors. eta vs tors. theta energy: -30.698
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: 1, replica: 9
=====================================
Write number: 349
Temperature: 0.900000
Total energy: -589.081013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.081013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.211283 (E_RNA)
where:
Base-Base interactions energy: -426.692
where: short stacking energy: -171.865
Base-Backbone interact. energy: -0.001
local terms energy: -162.588918
where:
bonds (distance) C4'-P energy: -30.960
bonds (distance) P-C4' energy: -28.178
flat angles C4'-P-C4' energy: -31.022
flat angles P-C4'-P energy: -21.538
tors. eta vs tors. theta energy: -50.891
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 349
Temperature: 0.950000
Total energy: -589.026184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.026184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.223605 (E_RNA)
where:
Base-Base interactions energy: -422.686
where: short stacking energy: -173.591
Base-Backbone interact. energy: -0.002
local terms energy: -166.638375
where:
bonds (distance) C4'-P energy: -28.830
bonds (distance) P-C4' energy: -29.095
flat angles C4'-P-C4' energy: -33.515
flat angles P-C4'-P energy: -27.094
tors. eta vs tors. theta energy: -48.105
Dist. restrs. and SS energy: 0.197 (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: 5
=====================================
Write number: 349
Temperature: 1.000000
Total energy: -598.134119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.134119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.284352 (E_RNA)
where:
Base-Base interactions energy: -424.902
where: short stacking energy: -170.554
Base-Backbone interact. energy: -0.001
local terms energy: -173.381324
where:
bonds (distance) C4'-P energy: -32.921
bonds (distance) P-C4' energy: -31.724
flat angles C4'-P-C4' energy: -32.882
flat angles P-C4'-P energy: -26.727
tors. eta vs tors. theta energy: -49.128
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 349
Temperature: 1.050000
Total energy: -561.275967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.275967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.357293 (E_RNA)
where:
Base-Base interactions energy: -415.732
where: short stacking energy: -160.875
Base-Backbone interact. energy: -0.349
local terms energy: -145.276622
where:
bonds (distance) C4'-P energy: -21.884
bonds (distance) P-C4' energy: -27.783
flat angles C4'-P-C4' energy: -31.218
flat angles P-C4'-P energy: -20.986
tors. eta vs tors. theta energy: -43.405
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: 5, replica: 8
=====================================
Write number: 349
Temperature: 1.100000
Total energy: -546.434452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.434452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.577727 (E_RNA)
where:
Base-Base interactions energy: -414.451
where: short stacking energy: -161.221
Base-Backbone interact. energy: -0.280
local terms energy: -134.497331
where:
bonds (distance) C4'-P energy: -16.495
bonds (distance) P-C4' energy: -22.569
flat angles C4'-P-C4' energy: -29.842
flat angles P-C4'-P energy: -19.016
tors. eta vs tors. theta energy: -46.575
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.651 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 349
Temperature: 1.150000
Total energy: -534.565049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.565049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.761496 (E_RNA)
where:
Base-Base interactions energy: -388.993
where: short stacking energy: -153.562
Base-Backbone interact. energy: 1.380
local terms energy: -148.196140
where:
bonds (distance) C4'-P energy: -27.221
bonds (distance) P-C4' energy: -26.851
flat angles C4'-P-C4' energy: -26.851
flat angles P-C4'-P energy: -23.080
tors. eta vs tors. theta energy: -44.193
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.048 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 349
Temperature: 1.200000
Total energy: -542.789079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.789079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.119134 (E_RNA)
where:
Base-Base interactions energy: -394.288
where: short stacking energy: -160.178
Base-Backbone interact. energy: -0.833
local terms energy: -147.998124
where:
bonds (distance) C4'-P energy: -27.468
bonds (distance) P-C4' energy: -21.410
flat angles C4'-P-C4' energy: -30.479
flat angles P-C4'-P energy: -22.352
tors. eta vs tors. theta energy: -46.289
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 349
Temperature: 1.250000
Total energy: -525.582433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.582433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.740724 (E_RNA)
where:
Base-Base interactions energy: -391.210
where: short stacking energy: -153.128
Base-Backbone interact. energy: -0.048
local terms energy: -135.131531
where:
bonds (distance) C4'-P energy: -17.806
bonds (distance) P-C4' energy: -25.910
flat angles C4'-P-C4' energy: -26.716
flat angles P-C4'-P energy: -17.838
tors. eta vs tors. theta energy: -46.861
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 349
Temperature: 1.300000
Total energy: -527.142360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.142360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.598575 (E_RNA)
where:
Base-Base interactions energy: -377.240
where: short stacking energy: -142.975
Base-Backbone interact. energy: -0.027
local terms energy: -150.331366
where:
bonds (distance) C4'-P energy: -22.155
bonds (distance) P-C4' energy: -31.574
flat angles C4'-P-C4' energy: -30.044
flat angles P-C4'-P energy: -20.955
tors. eta vs tors. theta energy: -45.603
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: 10, replica: 10
=====================================
Write number: 349
Temperature: 1.350000
Total energy: -429.831685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.831685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.198703 (E_RNA)
where:
Base-Base interactions energy: -323.016
where: short stacking energy: -118.744
Base-Backbone interact. energy: 1.028
local terms energy: -109.210965
where:
bonds (distance) C4'-P energy: -17.318
bonds (distance) P-C4' energy: -17.143
flat angles C4'-P-C4' energy: -26.045
flat angles P-C4'-P energy: -18.807
tors. eta vs tors. theta energy: -29.897
Dist. restrs. and SS energy: 1.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 350
Temperature: 0.900000
Total energy: -584.703602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.703602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.028086 (E_RNA)
where:
Base-Base interactions energy: -420.864
where: short stacking energy: -170.552
Base-Backbone interact. energy: -0.161
local terms energy: -166.328189
where:
bonds (distance) C4'-P energy: -27.016
bonds (distance) P-C4' energy: -31.413
flat angles C4'-P-C4' energy: -32.327
flat angles P-C4'-P energy: -25.940
tors. eta vs tors. theta energy: -49.632
Dist. restrs. and SS energy: 0.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.325 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 350
Temperature: 0.950000
Total energy: -576.789796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.789796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.049123 (E_RNA)
where:
Base-Base interactions energy: -422.087
where: short stacking energy: -172.477
Base-Backbone interact. energy: -0.002
local terms energy: -154.959303
where:
bonds (distance) C4'-P energy: -24.284
bonds (distance) P-C4' energy: -21.498
flat angles C4'-P-C4' energy: -34.395
flat angles P-C4'-P energy: -25.866
tors. eta vs tors. theta energy: -48.916
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: 4
=====================================
Write number: 350
Temperature: 1.000000
Total energy: -578.757913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.757913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.888239 (E_RNA)
where:
Base-Base interactions energy: -422.236
where: short stacking energy: -167.250
Base-Backbone interact. energy: -0.043
local terms energy: -156.609426
where:
bonds (distance) C4'-P energy: -27.468
bonds (distance) P-C4' energy: -30.485
flat angles C4'-P-C4' energy: -30.125
flat angles P-C4'-P energy: -22.177
tors. eta vs tors. theta energy: -46.353
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 350
Temperature: 1.050000
Total energy: -565.753354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.753354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.860920 (E_RNA)
where:
Base-Base interactions energy: -407.017
where: short stacking energy: -158.160
Base-Backbone interact. energy: -0.007
local terms energy: -158.837220
where:
bonds (distance) C4'-P energy: -29.203
bonds (distance) P-C4' energy: -28.035
flat angles C4'-P-C4' energy: -29.435
flat angles P-C4'-P energy: -26.487
tors. eta vs tors. theta energy: -45.678
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: 1
=====================================
Write number: 350
Temperature: 1.100000
Total energy: -544.896702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.896702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.151181 (E_RNA)
where:
Base-Base interactions energy: -404.550
where: short stacking energy: -159.325
Base-Backbone interact. energy: 0.008
local terms energy: -140.608676
where:
bonds (distance) C4'-P energy: -23.087
bonds (distance) P-C4' energy: -27.332
flat angles C4'-P-C4' energy: -25.677
flat angles P-C4'-P energy: -21.220
tors. eta vs tors. theta energy: -43.293
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: 6, replica: 8
=====================================
Write number: 350
Temperature: 1.150000
Total energy: -541.160964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.160964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.424874 (E_RNA)
where:
Base-Base interactions energy: -393.582
where: short stacking energy: -147.816
Base-Backbone interact. energy: -0.002
local terms energy: -148.613593
where:
bonds (distance) C4'-P energy: -20.413
bonds (distance) P-C4' energy: -31.790
flat angles C4'-P-C4' energy: -32.037
flat angles P-C4'-P energy: -20.319
tors. eta vs tors. theta energy: -44.054
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.773 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 350
Temperature: 1.200000
Total energy: -549.154307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.154307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.439927 (E_RNA)
where:
Base-Base interactions energy: -401.338
where: short stacking energy: -156.791
Base-Backbone interact. energy: -0.029
local terms energy: -148.073225
where:
bonds (distance) C4'-P energy: -25.351
bonds (distance) P-C4' energy: -24.831
flat angles C4'-P-C4' energy: -33.090
flat angles P-C4'-P energy: -17.265
tors. eta vs tors. theta energy: -47.535
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 350
Temperature: 1.250000
Total energy: -545.114295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.114295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.376190 (E_RNA)
where:
Base-Base interactions energy: -399.366
where: short stacking energy: -153.160
Base-Backbone interact. energy: -0.001
local terms energy: -146.009214
where:
bonds (distance) C4'-P energy: -25.947
bonds (distance) P-C4' energy: -21.613
flat angles C4'-P-C4' energy: -32.959
flat angles P-C4'-P energy: -19.613
tors. eta vs tors. theta energy: -45.877
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 350
Temperature: 1.300000
Total energy: -537.467513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.467513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.945830 (E_RNA)
where:
Base-Base interactions energy: -400.928
where: short stacking energy: -160.532
Base-Backbone interact. energy: -0.149
local terms energy: -137.511137
where:
bonds (distance) C4'-P energy: -22.463
bonds (distance) P-C4' energy: -25.496
flat angles C4'-P-C4' energy: -25.429
flat angles P-C4'-P energy: -17.118
tors. eta vs tors. theta energy: -47.005
Dist. restrs. and SS energy: 0.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.643 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 350
Temperature: 1.350000
Total energy: -447.207404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.207404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.880772 (E_RNA)
where:
Base-Base interactions energy: -335.291
where: short stacking energy: -124.697
Base-Backbone interact. energy: -0.483
local terms energy: -113.593759
where:
bonds (distance) C4'-P energy: -16.402
bonds (distance) P-C4' energy: -24.003
flat angles C4'-P-C4' energy: -26.982
flat angles P-C4'-P energy: -13.876
tors. eta vs tors. theta energy: -32.330
Dist. restrs. and SS energy: 1.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 351
Temperature: 0.900000
Total energy: -591.964412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.964412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.023144 (E_RNA)
where:
Base-Base interactions energy: -436.261
where: short stacking energy: -176.266
Base-Backbone interact. energy: -0.238
local terms energy: -161.279896
where:
bonds (distance) C4'-P energy: -22.301
bonds (distance) P-C4' energy: -27.289
flat angles C4'-P-C4' energy: -35.469
flat angles P-C4'-P energy: -24.971
tors. eta vs tors. theta energy: -51.249
Dist. restrs. and SS energy: 0.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.756 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 351
Temperature: 0.950000
Total energy: -582.922835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.922835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.174428 (E_RNA)
where:
Base-Base interactions energy: -416.243
where: short stacking energy: -162.753
Base-Backbone interact. energy: -0.016
local terms energy: -166.915477
where:
bonds (distance) C4'-P energy: -34.011
bonds (distance) P-C4' energy: -29.263
flat angles C4'-P-C4' energy: -31.903
flat angles P-C4'-P energy: -22.974
tors. eta vs tors. theta energy: -48.765
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: 9
=====================================
Write number: 351
Temperature: 1.000000
Total energy: -570.116712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.116712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.161999 (E_RNA)
where:
Base-Base interactions energy: -417.799
where: short stacking energy: -164.387
Base-Backbone interact. energy: -0.000
local terms energy: -152.363000
where:
bonds (distance) C4'-P energy: -21.454
bonds (distance) P-C4' energy: -26.650
flat angles C4'-P-C4' energy: -31.434
flat angles P-C4'-P energy: -24.925
tors. eta vs tors. theta energy: -47.900
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 351
Temperature: 1.050000
Total energy: -549.590528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.590528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.795774 (E_RNA)
where:
Base-Base interactions energy: -402.086
where: short stacking energy: -162.032
Base-Backbone interact. energy: -0.333
local terms energy: -147.409021
where:
bonds (distance) C4'-P energy: -23.953
bonds (distance) P-C4' energy: -24.802
flat angles C4'-P-C4' energy: -32.649
flat angles P-C4'-P energy: -17.802
tors. eta vs tors. theta energy: -48.203
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 351
Temperature: 1.100000
Total energy: -561.151721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.151721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.303976 (E_RNA)
where:
Base-Base interactions energy: -408.996
where: short stacking energy: -164.072
Base-Backbone interact. energy: -0.374
local terms energy: -151.933850
where:
bonds (distance) C4'-P energy: -26.606
bonds (distance) P-C4' energy: -24.860
flat angles C4'-P-C4' energy: -32.761
flat angles P-C4'-P energy: -22.192
tors. eta vs tors. theta energy: -45.514
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: 6, replica: 6
=====================================
Write number: 351
Temperature: 1.150000
Total energy: -554.884216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.884216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.178441 (E_RNA)
where:
Base-Base interactions energy: -400.076
where: short stacking energy: -156.165
Base-Backbone interact. energy: 0.236
local terms energy: -155.337928
where:
bonds (distance) C4'-P energy: -25.882
bonds (distance) P-C4' energy: -28.201
flat angles C4'-P-C4' energy: -30.252
flat angles P-C4'-P energy: -22.089
tors. eta vs tors. theta energy: -48.913
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: 8
=====================================
Write number: 351
Temperature: 1.200000
Total energy: -539.192192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.192192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.431282 (E_RNA)
where:
Base-Base interactions energy: -391.660
where: short stacking energy: -152.358
Base-Backbone interact. energy: -0.004
local terms energy: -147.767938
where:
bonds (distance) C4'-P energy: -20.261
bonds (distance) P-C4' energy: -30.791
flat angles C4'-P-C4' energy: -30.001
flat angles P-C4'-P energy: -19.909
tors. eta vs tors. theta energy: -46.806
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 351
Temperature: 1.250000
Total energy: -524.528174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.528174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.787236 (E_RNA)
where:
Base-Base interactions energy: -380.520
where: short stacking energy: -143.627
Base-Backbone interact. energy: -0.100
local terms energy: -144.167575
where:
bonds (distance) C4'-P energy: -19.935
bonds (distance) P-C4' energy: -23.577
flat angles C4'-P-C4' energy: -33.034
flat angles P-C4'-P energy: -22.400
tors. eta vs tors. theta energy: -45.222
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: 3
=====================================
Write number: 351
Temperature: 1.300000
Total energy: -530.492915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.492915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.044192 (E_RNA)
where:
Base-Base interactions energy: -386.970
where: short stacking energy: -151.899
Base-Backbone interact. energy: -0.000
local terms energy: -146.059275
where:
bonds (distance) C4'-P energy: -24.997
bonds (distance) P-C4' energy: -17.111
flat angles C4'-P-C4' energy: -35.760
flat angles P-C4'-P energy: -22.841
tors. eta vs tors. theta energy: -45.350
Dist. restrs. and SS energy: 0.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.985 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 351
Temperature: 1.350000
Total energy: -458.985923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.985923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.509930 (E_RNA)
where:
Base-Base interactions energy: -334.479
where: short stacking energy: -132.310
Base-Backbone interact. energy: -0.105
local terms energy: -125.925623
where:
bonds (distance) C4'-P energy: -13.135
bonds (distance) P-C4' energy: -27.786
flat angles C4'-P-C4' energy: -28.013
flat angles P-C4'-P energy: -23.632
tors. eta vs tors. theta energy: -33.359
Dist. restrs. and SS energy: 1.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 352
Temperature: 0.900000
Total energy: -589.851561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.851561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.018309 (E_RNA)
where:
Base-Base interactions energy: -431.808
where: short stacking energy: -172.962
Base-Backbone interact. energy: -0.156
local terms energy: -158.053913
where:
bonds (distance) C4'-P energy: -28.288
bonds (distance) P-C4' energy: -20.785
flat angles C4'-P-C4' energy: -34.459
flat angles P-C4'-P energy: -26.299
tors. eta vs tors. theta energy: -48.222
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: 2, replica: 7
=====================================
Write number: 352
Temperature: 0.950000
Total energy: -589.043199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.043199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.306010 (E_RNA)
where:
Base-Base interactions energy: -426.856
where: short stacking energy: -167.678
Base-Backbone interact. energy: -0.127
local terms energy: -162.322996
where:
bonds (distance) C4'-P energy: -29.098
bonds (distance) P-C4' energy: -26.413
flat angles C4'-P-C4' energy: -33.756
flat angles P-C4'-P energy: -22.870
tors. eta vs tors. theta energy: -50.185
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: 9
=====================================
Write number: 352
Temperature: 1.000000
Total energy: -578.969118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.969118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.101900 (E_RNA)
where:
Base-Base interactions energy: -421.220
where: short stacking energy: -169.965
Base-Backbone interact. energy: -0.052
local terms energy: -157.829841
where:
bonds (distance) C4'-P energy: -25.405
bonds (distance) P-C4' energy: -26.573
flat angles C4'-P-C4' energy: -35.246
flat angles P-C4'-P energy: -23.065
tors. eta vs tors. theta energy: -47.540
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: 1
=====================================
Write number: 352
Temperature: 1.050000
Total energy: -545.431636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.431636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.474489 (E_RNA)
where:
Base-Base interactions energy: -408.976
where: short stacking energy: -160.697
Base-Backbone interact. energy: -0.011
local terms energy: -136.487315
where:
bonds (distance) C4'-P energy: -17.498
bonds (distance) P-C4' energy: -26.007
flat angles C4'-P-C4' energy: -27.827
flat angles P-C4'-P energy: -22.606
tors. eta vs tors. theta energy: -42.550
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: 5, replica: 6
=====================================
Write number: 352
Temperature: 1.100000
Total energy: -548.627063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.627063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.232051 (E_RNA)
where:
Base-Base interactions energy: -409.208
where: short stacking energy: -161.082
Base-Backbone interact. energy: -0.123
local terms energy: -139.901008
where:
bonds (distance) C4'-P energy: -19.938
bonds (distance) P-C4' energy: -19.099
flat angles C4'-P-C4' energy: -32.880
flat angles P-C4'-P energy: -21.816
tors. eta vs tors. theta energy: -46.168
Dist. restrs. and SS energy: 0.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 352
Temperature: 1.150000
Total energy: -542.805818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.805818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.255117 (E_RNA)
where:
Base-Base interactions energy: -397.894
where: short stacking energy: -153.590
Base-Backbone interact. energy: -0.062
local terms energy: -145.377017
where:
bonds (distance) C4'-P energy: -20.978
bonds (distance) P-C4' energy: -30.990
flat angles C4'-P-C4' energy: -32.284
flat angles P-C4'-P energy: -18.081
tors. eta vs tors. theta energy: -43.044
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 352
Temperature: 1.200000
Total energy: -548.492444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.492444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.683267 (E_RNA)
where:
Base-Base interactions energy: -393.825
where: short stacking energy: -155.022
Base-Backbone interact. energy: -0.001
local terms energy: -154.992946
where:
bonds (distance) C4'-P energy: -23.695
bonds (distance) P-C4' energy: -26.806
flat angles C4'-P-C4' energy: -33.726
flat angles P-C4'-P energy: -20.928
tors. eta vs tors. theta energy: -49.838
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 352
Temperature: 1.250000
Total energy: -520.194533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.194533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.409919 (E_RNA)
where:
Base-Base interactions energy: -389.509
where: short stacking energy: -152.096
Base-Backbone interact. energy: -0.110
local terms energy: -130.790519
where:
bonds (distance) C4'-P energy: -21.854
bonds (distance) P-C4' energy: -20.884
flat angles C4'-P-C4' energy: -26.873
flat angles P-C4'-P energy: -19.683
tors. eta vs tors. theta energy: -41.496
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 352
Temperature: 1.300000
Total energy: -525.497965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.497965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.883894 (E_RNA)
where:
Base-Base interactions energy: -390.897
where: short stacking energy: -151.256
Base-Backbone interact. energy: -0.004
local terms energy: -139.163219
where:
bonds (distance) C4'-P energy: -19.413
bonds (distance) P-C4' energy: -26.252
flat angles C4'-P-C4' energy: -29.973
flat angles P-C4'-P energy: -16.870
tors. eta vs tors. theta energy: -46.655
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.180 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 352
Temperature: 1.350000
Total energy: -461.134844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.134844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.739250 (E_RNA)
where:
Base-Base interactions energy: -346.332
where: short stacking energy: -128.184
Base-Backbone interact. energy: -0.045
local terms energy: -115.362554
where:
bonds (distance) C4'-P energy: -20.140
bonds (distance) P-C4' energy: -9.521
flat angles C4'-P-C4' energy: -32.288
flat angles P-C4'-P energy: -20.500
tors. eta vs tors. theta energy: -32.913
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: 1, replica: 4
=====================================
Write number: 353
Temperature: 0.900000
Total energy: -595.722417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.722417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.837731 (E_RNA)
where:
Base-Base interactions energy: -435.188
where: short stacking energy: -176.201
Base-Backbone interact. energy: -0.004
local terms energy: -160.645967
where:
bonds (distance) C4'-P energy: -29.920
bonds (distance) P-C4' energy: -23.227
flat angles C4'-P-C4' energy: -34.461
flat angles P-C4'-P energy: -23.293
tors. eta vs tors. theta energy: -49.745
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 353
Temperature: 0.950000
Total energy: -582.990960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.990960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.221451 (E_RNA)
where:
Base-Base interactions energy: -421.018
where: short stacking energy: -164.927
Base-Backbone interact. energy: -0.007
local terms energy: -162.197041
where:
bonds (distance) C4'-P energy: -29.808
bonds (distance) P-C4' energy: -24.413
flat angles C4'-P-C4' energy: -31.538
flat angles P-C4'-P energy: -27.199
tors. eta vs tors. theta energy: -49.239
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 353
Temperature: 1.000000
Total energy: -576.673647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.673647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.933121 (E_RNA)
where:
Base-Base interactions energy: -418.232
where: short stacking energy: -162.006
Base-Backbone interact. energy: -0.002
local terms energy: -158.699631
where:
bonds (distance) C4'-P energy: -30.074
bonds (distance) P-C4' energy: -26.725
flat angles C4'-P-C4' energy: -30.447
flat angles P-C4'-P energy: -24.245
tors. eta vs tors. theta energy: -47.209
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: 6
=====================================
Write number: 353
Temperature: 1.050000
Total energy: -552.384335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.384335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.576034 (E_RNA)
where:
Base-Base interactions energy: -409.614
where: short stacking energy: -159.899
Base-Backbone interact. energy: 0.250
local terms energy: -143.212074
where:
bonds (distance) C4'-P energy: -24.761
bonds (distance) P-C4' energy: -25.810
flat angles C4'-P-C4' energy: -30.459
flat angles P-C4'-P energy: -18.036
tors. eta vs tors. theta energy: -44.147
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 353
Temperature: 1.100000
Total energy: -547.120653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.120653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.348104 (E_RNA)
where:
Base-Base interactions energy: -406.921
where: short stacking energy: -160.296
Base-Backbone interact. energy: -0.340
local terms energy: -140.087776
where:
bonds (distance) C4'-P energy: -21.475
bonds (distance) P-C4' energy: -22.504
flat angles C4'-P-C4' energy: -31.825
flat angles P-C4'-P energy: -18.007
tors. eta vs tors. theta energy: -46.276
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 353
Temperature: 1.150000
Total energy: -544.678037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.678037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.943355 (E_RNA)
where:
Base-Base interactions energy: -395.083
where: short stacking energy: -161.576
Base-Backbone interact. energy: -0.146
local terms energy: -149.715038
where:
bonds (distance) C4'-P energy: -30.648
bonds (distance) P-C4' energy: -26.012
flat angles C4'-P-C4' energy: -29.799
flat angles P-C4'-P energy: -14.894
tors. eta vs tors. theta energy: -48.362
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 353
Temperature: 1.200000
Total energy: -548.856867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.856867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.051682 (E_RNA)
where:
Base-Base interactions energy: -399.292
where: short stacking energy: -160.312
Base-Backbone interact. energy: -0.088
local terms energy: -149.671806
where:
bonds (distance) C4'-P energy: -24.969
bonds (distance) P-C4' energy: -25.664
flat angles C4'-P-C4' energy: -31.633
flat angles P-C4'-P energy: -21.467
tors. eta vs tors. theta energy: -45.939
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: 8, replica: 8
=====================================
Write number: 353
Temperature: 1.250000
Total energy: -530.177076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.177076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.706519 (E_RNA)
where:
Base-Base interactions energy: -390.133
where: short stacking energy: -152.387
Base-Backbone interact. energy: -0.086
local terms energy: -142.152758
where:
bonds (distance) C4'-P energy: -20.695
bonds (distance) P-C4' energy: -29.257
flat angles C4'-P-C4' energy: -25.615
flat angles P-C4'-P energy: -23.733
tors. eta vs tors. theta energy: -42.853
Dist. restrs. and SS energy: 0.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.665 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 353
Temperature: 1.300000
Total energy: -521.262673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.262673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.790627 (E_RNA)
where:
Base-Base interactions energy: -384.040
where: short stacking energy: -142.711
Base-Backbone interact. energy: -0.560
local terms energy: -137.190207
where:
bonds (distance) C4'-P energy: -19.828
bonds (distance) P-C4' energy: -23.395
flat angles C4'-P-C4' energy: -28.546
flat angles P-C4'-P energy: -20.065
tors. eta vs tors. theta energy: -45.356
Dist. restrs. and SS energy: 0.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 353
Temperature: 1.350000
Total energy: -457.700089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.700089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.219033 (E_RNA)
where:
Base-Base interactions energy: -335.854
where: short stacking energy: -127.659
Base-Backbone interact. energy: -0.682
local terms energy: -123.683229
where:
bonds (distance) C4'-P energy: -21.409
bonds (distance) P-C4' energy: -26.391
flat angles C4'-P-C4' energy: -27.767
flat angles P-C4'-P energy: -13.981
tors. eta vs tors. theta energy: -34.136
Dist. restrs. and SS energy: 2.519 (S_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: 354
Temperature: 0.900000
Total energy: -593.917244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.917244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.917244 (E_RNA)
where:
Base-Base interactions energy: -431.603
where: short stacking energy: -174.172
Base-Backbone interact. energy: -0.042
local terms energy: -162.272009
where:
bonds (distance) C4'-P energy: -29.377
bonds (distance) P-C4' energy: -29.534
flat angles C4'-P-C4' energy: -30.166
flat angles P-C4'-P energy: -23.149
tors. eta vs tors. theta energy: -50.045
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: 2, replica: 4
=====================================
Write number: 354
Temperature: 0.950000
Total energy: -582.815898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.815898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.956976 (E_RNA)
where:
Base-Base interactions energy: -424.215
where: short stacking energy: -164.685
Base-Backbone interact. energy: -0.041
local terms energy: -161.724122
where:
bonds (distance) C4'-P energy: -28.814
bonds (distance) P-C4' energy: -30.386
flat angles C4'-P-C4' energy: -32.703
flat angles P-C4'-P energy: -20.491
tors. eta vs tors. theta energy: -49.330
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.023 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 354
Temperature: 1.000000
Total energy: -572.149360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.149360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.244081 (E_RNA)
where:
Base-Base interactions energy: -416.640
where: short stacking energy: -162.552
Base-Backbone interact. energy: -0.000
local terms energy: -156.664940
where:
bonds (distance) C4'-P energy: -31.942
bonds (distance) P-C4' energy: -25.072
flat angles C4'-P-C4' energy: -32.170
flat angles P-C4'-P energy: -19.628
tors. eta vs tors. theta energy: -47.852
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.061 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 354
Temperature: 1.050000
Total energy: -567.391088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.391088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.820673 (E_RNA)
where:
Base-Base interactions energy: -413.783
where: short stacking energy: -168.602
Base-Backbone interact. energy: -0.004
local terms energy: -154.033584
where:
bonds (distance) C4'-P energy: -32.540
bonds (distance) P-C4' energy: -29.005
flat angles C4'-P-C4' energy: -30.813
flat angles P-C4'-P energy: -14.271
tors. eta vs tors. theta energy: -47.405
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: 5, replica: 5
=====================================
Write number: 354
Temperature: 1.100000
Total energy: -560.089482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.089482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.328559 (E_RNA)
where:
Base-Base interactions energy: -403.030
where: short stacking energy: -157.146
Base-Backbone interact. energy: -0.235
local terms energy: -157.063610
where:
bonds (distance) C4'-P energy: -26.603
bonds (distance) P-C4' energy: -29.130
flat angles C4'-P-C4' energy: -33.838
flat angles P-C4'-P energy: -20.389
tors. eta vs tors. theta energy: -47.104
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: 1
=====================================
Write number: 354
Temperature: 1.150000
Total energy: -530.155519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.155519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.490362 (E_RNA)
where:
Base-Base interactions energy: -393.619
where: short stacking energy: -150.885
Base-Backbone interact. energy: -0.002
local terms energy: -140.867886
where:
bonds (distance) C4'-P energy: -18.737
bonds (distance) P-C4' energy: -27.022
flat angles C4'-P-C4' energy: -26.232
flat angles P-C4'-P energy: -24.575
tors. eta vs tors. theta energy: -44.303
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.998 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 354
Temperature: 1.200000
Total energy: -547.690840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.690840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.947236 (E_RNA)
where:
Base-Base interactions energy: -413.227
where: short stacking energy: -157.211
Base-Backbone interact. energy: -0.001
local terms energy: -134.718859
where:
bonds (distance) C4'-P energy: -20.812
bonds (distance) P-C4' energy: -17.258
flat angles C4'-P-C4' energy: -29.708
flat angles P-C4'-P energy: -20.475
tors. eta vs tors. theta energy: -46.466
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: 2
=====================================
Write number: 354
Temperature: 1.250000
Total energy: -526.762108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.762108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.295770 (E_RNA)
where:
Base-Base interactions energy: -390.366
where: short stacking energy: -155.774
Base-Backbone interact. energy: -0.007
local terms energy: -139.632961
where:
bonds (distance) C4'-P energy: -24.587
bonds (distance) P-C4' energy: -25.138
flat angles C4'-P-C4' energy: -27.340
flat angles P-C4'-P energy: -14.624
tors. eta vs tors. theta energy: -47.944
Dist. restrs. and SS energy: 0.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.710 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 354
Temperature: 1.300000
Total energy: -522.997683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.997683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.293175 (E_RNA)
where:
Base-Base interactions energy: -388.010
where: short stacking energy: -148.514
Base-Backbone interact. energy: -0.012
local terms energy: -135.271726
where:
bonds (distance) C4'-P energy: -16.192
bonds (distance) P-C4' energy: -24.427
flat angles C4'-P-C4' energy: -30.024
flat angles P-C4'-P energy: -20.204
tors. eta vs tors. theta energy: -44.425
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: 10
=====================================
Write number: 354
Temperature: 1.350000
Total energy: -459.040120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.040120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.200721 (E_RNA)
where:
Base-Base interactions energy: -337.021
where: short stacking energy: -133.514
Base-Backbone interact. energy: -0.192
local terms energy: -122.986755
where:
bonds (distance) C4'-P energy: -14.714
bonds (distance) P-C4' energy: -21.519
flat angles C4'-P-C4' energy: -23.390
flat angles P-C4'-P energy: -25.463
tors. eta vs tors. theta energy: -37.901
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: 1, replica: 9
=====================================
Write number: 355
Temperature: 0.900000
Total energy: -602.105299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.105299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.480444 (E_RNA)
where:
Base-Base interactions energy: -434.100
where: short stacking energy: -173.123
Base-Backbone interact. energy: -0.257
local terms energy: -168.123560
where:
bonds (distance) C4'-P energy: -27.440
bonds (distance) P-C4' energy: -27.550
flat angles C4'-P-C4' energy: -36.665
flat angles P-C4'-P energy: -26.926
tors. eta vs tors. theta energy: -49.542
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: 2, replica: 4
=====================================
Write number: 355
Temperature: 0.950000
Total energy: -583.140607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.140607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.578901 (E_RNA)
where:
Base-Base interactions energy: -419.370
where: short stacking energy: -170.822
Base-Backbone interact. energy: -0.330
local terms energy: -163.878439
where:
bonds (distance) C4'-P energy: -26.298
bonds (distance) P-C4' energy: -29.487
flat angles C4'-P-C4' energy: -34.049
flat angles P-C4'-P energy: -24.162
tors. eta vs tors. theta energy: -49.882
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: 355
Temperature: 1.000000
Total energy: -572.311684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.311684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.463834 (E_RNA)
where:
Base-Base interactions energy: -422.813
where: short stacking energy: -164.887
Base-Backbone interact. energy: -0.002
local terms energy: -149.649030
where:
bonds (distance) C4'-P energy: -21.621
bonds (distance) P-C4' energy: -20.200
flat angles C4'-P-C4' energy: -32.344
flat angles P-C4'-P energy: -26.817
tors. eta vs tors. theta energy: -48.667
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: 4, replica: 5
=====================================
Write number: 355
Temperature: 1.050000
Total energy: -569.576695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.576695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.638725 (E_RNA)
where:
Base-Base interactions energy: -417.799
where: short stacking energy: -159.537
Base-Backbone interact. energy: -0.045
local terms energy: -151.794764
where:
bonds (distance) C4'-P energy: -25.057
bonds (distance) P-C4' energy: -24.077
flat angles C4'-P-C4' energy: -35.013
flat angles P-C4'-P energy: -21.147
tors. eta vs tors. theta energy: -46.500
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 355
Temperature: 1.100000
Total energy: -555.239821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.239821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.400462 (E_RNA)
where:
Base-Base interactions energy: -410.742
where: short stacking energy: -162.588
Base-Backbone interact. energy: -0.575
local terms energy: -144.631902
where:
bonds (distance) C4'-P energy: -21.825
bonds (distance) P-C4' energy: -23.007
flat angles C4'-P-C4' energy: -32.336
flat angles P-C4'-P energy: -23.907
tors. eta vs tors. theta energy: -43.557
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 355
Temperature: 1.150000
Total energy: -562.561672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.561672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.987841 (E_RNA)
where:
Base-Base interactions energy: -405.256
where: short stacking energy: -159.805
Base-Backbone interact. energy: -0.000
local terms energy: -157.731315
where:
bonds (distance) C4'-P energy: -23.973
bonds (distance) P-C4' energy: -28.262
flat angles C4'-P-C4' energy: -33.659
flat angles P-C4'-P energy: -23.421
tors. eta vs tors. theta energy: -48.416
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: 1
=====================================
Write number: 355
Temperature: 1.200000
Total energy: -540.388286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.388286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.632733 (E_RNA)
where:
Base-Base interactions energy: -402.858
where: short stacking energy: -155.957
Base-Backbone interact. energy: -0.198
local terms energy: -137.748502
where:
bonds (distance) C4'-P energy: -23.609
bonds (distance) P-C4' energy: -24.868
flat angles C4'-P-C4' energy: -28.744
flat angles P-C4'-P energy: -19.311
tors. eta vs tors. theta energy: -41.217
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 355
Temperature: 1.250000
Total energy: -534.532732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.532732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.284083 (E_RNA)
where:
Base-Base interactions energy: -388.788
where: short stacking energy: -153.311
Base-Backbone interact. energy: -0.006
local terms energy: -146.490617
where:
bonds (distance) C4'-P energy: -29.153
bonds (distance) P-C4' energy: -23.006
flat angles C4'-P-C4' energy: -32.494
flat angles P-C4'-P energy: -16.184
tors. eta vs tors. theta energy: -45.654
Dist. restrs. and SS energy: 0.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 355
Temperature: 1.300000
Total energy: -518.117220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.117220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.487981 (E_RNA)
where:
Base-Base interactions energy: -398.670
where: short stacking energy: -160.751
Base-Backbone interact. energy: -0.260
local terms energy: -119.943114
where:
bonds (distance) C4'-P energy: -16.045
bonds (distance) P-C4' energy: -19.351
flat angles C4'-P-C4' energy: -28.553
flat angles P-C4'-P energy: -11.098
tors. eta vs tors. theta energy: -44.896
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 355
Temperature: 1.350000
Total energy: -450.782911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.782911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.494845 (E_RNA)
where:
Base-Base interactions energy: -320.162
where: short stacking energy: -123.799
Base-Backbone interact. energy: 0.789
local terms energy: -134.122078
where:
bonds (distance) C4'-P energy: -24.215
bonds (distance) P-C4' energy: -32.303
flat angles C4'-P-C4' energy: -24.751
flat angles P-C4'-P energy: -20.057
tors. eta vs tors. theta energy: -32.796
Dist. restrs. and SS energy: 2.712 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 356
Temperature: 0.900000
Total energy: -599.308866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.308866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.505109 (E_RNA)
where:
Base-Base interactions energy: -426.755
where: short stacking energy: -168.928
Base-Backbone interact. energy: -0.044
local terms energy: -172.705612
where:
bonds (distance) C4'-P energy: -28.989
bonds (distance) P-C4' energy: -34.005
flat angles C4'-P-C4' energy: -32.879
flat angles P-C4'-P energy: -26.612
tors. eta vs tors. theta energy: -50.221
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: 2, replica: 4
=====================================
Write number: 356
Temperature: 0.950000
Total energy: -583.861216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.861216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.309976 (E_RNA)
where:
Base-Base interactions energy: -423.166
where: short stacking energy: -164.938
Base-Backbone interact. energy: -0.002
local terms energy: -161.142397
where:
bonds (distance) C4'-P energy: -28.118
bonds (distance) P-C4' energy: -27.793
flat angles C4'-P-C4' energy: -29.625
flat angles P-C4'-P energy: -25.647
tors. eta vs tors. theta energy: -49.959
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: 3, replica: 6
=====================================
Write number: 356
Temperature: 1.000000
Total energy: -581.355660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.355660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.736171 (E_RNA)
where:
Base-Base interactions energy: -419.112
where: short stacking energy: -174.789
Base-Backbone interact. energy: -0.003
local terms energy: -162.621275
where:
bonds (distance) C4'-P energy: -27.568
bonds (distance) P-C4' energy: -32.678
flat angles C4'-P-C4' energy: -31.958
flat angles P-C4'-P energy: -22.498
tors. eta vs tors. theta energy: -47.920
Dist. restrs. and SS energy: 0.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 356
Temperature: 1.050000
Total energy: -564.437902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.437902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.585115 (E_RNA)
where:
Base-Base interactions energy: -403.864
where: short stacking energy: -160.663
Base-Backbone interact. energy: -0.242
local terms energy: -160.478592
where:
bonds (distance) C4'-P energy: -30.943
bonds (distance) P-C4' energy: -27.579
flat angles C4'-P-C4' energy: -34.153
flat angles P-C4'-P energy: -20.149
tors. eta vs tors. theta energy: -47.654
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 356
Temperature: 1.100000
Total energy: -566.318090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.318090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.636099 (E_RNA)
where:
Base-Base interactions energy: -410.312
where: short stacking energy: -157.108
Base-Backbone interact. energy: -0.001
local terms energy: -156.323727
where:
bonds (distance) C4'-P energy: -27.266
bonds (distance) P-C4' energy: -29.931
flat angles C4'-P-C4' energy: -30.095
flat angles P-C4'-P energy: -23.618
tors. eta vs tors. theta energy: -45.414
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: 7
=====================================
Write number: 356
Temperature: 1.150000
Total energy: -552.854045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.854045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.234247 (E_RNA)
where:
Base-Base interactions energy: -407.588
where: short stacking energy: -160.685
Base-Backbone interact. energy: -0.596
local terms energy: -146.048475
where:
bonds (distance) C4'-P energy: -24.606
bonds (distance) P-C4' energy: -28.315
flat angles C4'-P-C4' energy: -30.480
flat angles P-C4'-P energy: -16.647
tors. eta vs tors. theta energy: -46.001
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.997 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 356
Temperature: 1.200000
Total energy: -530.251317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.251317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.578724 (E_RNA)
where:
Base-Base interactions energy: -391.214
where: short stacking energy: -154.018
Base-Backbone interact. energy: -0.025
local terms energy: -139.340382
where:
bonds (distance) C4'-P energy: -26.787
bonds (distance) P-C4' energy: -23.975
flat angles C4'-P-C4' energy: -27.643
flat angles P-C4'-P energy: -16.846
tors. eta vs tors. theta energy: -44.089
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 356
Temperature: 1.250000
Total energy: -535.418750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.418750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.602307 (E_RNA)
where:
Base-Base interactions energy: -397.804
where: short stacking energy: -150.077
Base-Backbone interact. energy: -0.309
local terms energy: -139.131185
where:
bonds (distance) C4'-P energy: -22.424
bonds (distance) P-C4' energy: -29.532
flat angles C4'-P-C4' energy: -26.530
flat angles P-C4'-P energy: -15.857
tors. eta vs tors. theta energy: -44.788
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.641 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 356
Temperature: 1.300000
Total energy: -521.441998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.441998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.344401 (E_RNA)
where:
Base-Base interactions energy: -383.345
where: short stacking energy: -152.331
Base-Backbone interact. energy: -0.171
local terms energy: -139.566548
where:
bonds (distance) C4'-P energy: -25.871
bonds (distance) P-C4' energy: -22.669
flat angles C4'-P-C4' energy: -30.321
flat angles P-C4'-P energy: -15.149
tors. eta vs tors. theta energy: -45.557
Dist. restrs. and SS energy: 0.902 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.738 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 356
Temperature: 1.350000
Total energy: -458.419576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.419576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.054524 (E_RNA)
where:
Base-Base interactions energy: -342.948
where: short stacking energy: -130.884
Base-Backbone interact. energy: 0.275
local terms energy: -118.381502
where:
bonds (distance) C4'-P energy: -21.856
bonds (distance) P-C4' energy: -26.790
flat angles C4'-P-C4' energy: -17.240
flat angles P-C4'-P energy: -18.766
tors. eta vs tors. theta energy: -33.729
Dist. restrs. and SS energy: 2.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 357
Temperature: 0.900000
Total energy: -593.294058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.294058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.439441 (E_RNA)
where:
Base-Base interactions energy: -429.275
where: short stacking energy: -170.673
Base-Backbone interact. energy: -0.079
local terms energy: -164.086341
where:
bonds (distance) C4'-P energy: -28.422
bonds (distance) P-C4' energy: -28.820
flat angles C4'-P-C4' energy: -30.867
flat angles P-C4'-P energy: -25.299
tors. eta vs tors. theta energy: -50.677
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: 4
=====================================
Write number: 357
Temperature: 0.950000
Total energy: -582.153471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.153471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.502897 (E_RNA)
where:
Base-Base interactions energy: -428.484
where: short stacking energy: -174.654
Base-Backbone interact. energy: -0.002
local terms energy: -157.908069
where:
bonds (distance) C4'-P energy: -24.753
bonds (distance) P-C4' energy: -27.048
flat angles C4'-P-C4' energy: -35.503
flat angles P-C4'-P energy: -21.548
tors. eta vs tors. theta energy: -49.057
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.891 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 357
Temperature: 1.000000
Total energy: -569.353731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.353731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.556234 (E_RNA)
where:
Base-Base interactions energy: -412.337
where: short stacking energy: -162.787
Base-Backbone interact. energy: -0.003
local terms energy: -157.529271
where:
bonds (distance) C4'-P energy: -24.232
bonds (distance) P-C4' energy: -26.648
flat angles C4'-P-C4' energy: -33.035
flat angles P-C4'-P energy: -23.068
tors. eta vs tors. theta energy: -50.547
Dist. restrs. and SS energy: 0.203 (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: 5
=====================================
Write number: 357
Temperature: 1.050000
Total energy: -556.649424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.649424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.707134 (E_RNA)
where:
Base-Base interactions energy: -405.376
where: short stacking energy: -157.078
Base-Backbone interact. energy: -0.026
local terms energy: -151.305150
where:
bonds (distance) C4'-P energy: -24.735
bonds (distance) P-C4' energy: -26.030
flat angles C4'-P-C4' energy: -31.761
flat angles P-C4'-P energy: -20.216
tors. eta vs tors. theta energy: -48.564
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 357
Temperature: 1.100000
Total energy: -560.664640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.664640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.785445 (E_RNA)
where:
Base-Base interactions energy: -412.422
where: short stacking energy: -164.130
Base-Backbone interact. energy: -0.088
local terms energy: -148.275916
where:
bonds (distance) C4'-P energy: -24.752
bonds (distance) P-C4' energy: -29.433
flat angles C4'-P-C4' energy: -29.726
flat angles P-C4'-P energy: -21.901
tors. eta vs tors. theta energy: -42.464
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 357
Temperature: 1.150000
Total energy: -538.083699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.083699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.505762 (E_RNA)
where:
Base-Base interactions energy: -399.719
where: short stacking energy: -156.844
Base-Backbone interact. energy: -0.006
local terms energy: -138.780682
where:
bonds (distance) C4'-P energy: -19.605
bonds (distance) P-C4' energy: -27.340
flat angles C4'-P-C4' energy: -28.497
flat angles P-C4'-P energy: -18.411
tors. eta vs tors. theta energy: -44.928
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: 7, replica: 7
=====================================
Write number: 357
Temperature: 1.200000
Total energy: -533.877357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.877357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.746274 (E_RNA)
where:
Base-Base interactions energy: -385.952
where: short stacking energy: -156.440
Base-Backbone interact. energy: -0.019
local terms energy: -149.968032
where:
bonds (distance) C4'-P energy: -25.048
bonds (distance) P-C4' energy: -25.307
flat angles C4'-P-C4' energy: -32.674
flat angles P-C4'-P energy: -18.740
tors. eta vs tors. theta energy: -48.201
Dist. restrs. and SS energy: 0.869 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.193 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 357
Temperature: 1.250000
Total energy: -530.107015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.107015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.494546 (E_RNA)
where:
Base-Base interactions energy: -376.849
where: short stacking energy: -143.102
Base-Backbone interact. energy: -0.121
local terms energy: -153.524336
where:
bonds (distance) C4'-P energy: -24.179
bonds (distance) P-C4' energy: -29.728
flat angles C4'-P-C4' energy: -27.120
flat angles P-C4'-P energy: -25.435
tors. eta vs tors. theta energy: -47.063
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 357
Temperature: 1.300000
Total energy: -518.259414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.259414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.450966 (E_RNA)
where:
Base-Base interactions energy: -384.370
where: short stacking energy: -158.969
Base-Backbone interact. energy: -0.012
local terms energy: -134.069642
where:
bonds (distance) C4'-P energy: -22.850
bonds (distance) P-C4' energy: -22.728
flat angles C4'-P-C4' energy: -28.312
flat angles P-C4'-P energy: -15.990
tors. eta vs tors. theta energy: -44.189
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: 10, replica: 10
=====================================
Write number: 357
Temperature: 1.350000
Total energy: -444.060491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.060491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.509471 (E_RNA)
where:
Base-Base interactions energy: -325.253
where: short stacking energy: -126.489
Base-Backbone interact. energy: -0.778
local terms energy: -119.667560
where:
bonds (distance) C4'-P energy: -15.691
bonds (distance) P-C4' energy: -20.974
flat angles C4'-P-C4' energy: -29.153
flat angles P-C4'-P energy: -17.256
tors. eta vs tors. theta energy: -36.593
Dist. restrs. and SS energy: 1.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 358
Temperature: 0.900000
Total energy: -588.962221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.962221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.016140 (E_RNA)
where:
Base-Base interactions energy: -426.335
where: short stacking energy: -165.466
Base-Backbone interact. energy: -0.077
local terms energy: -162.604472
where:
bonds (distance) C4'-P energy: -28.111
bonds (distance) P-C4' energy: -29.247
flat angles C4'-P-C4' energy: -33.325
flat angles P-C4'-P energy: -22.053
tors. eta vs tors. theta energy: -49.869
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 358
Temperature: 0.950000
Total energy: -582.845333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.845333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.931336 (E_RNA)
where:
Base-Base interactions energy: -425.266
where: short stacking energy: -168.922
Base-Backbone interact. energy: -0.239
local terms energy: -157.426489
where:
bonds (distance) C4'-P energy: -27.805
bonds (distance) P-C4' energy: -24.893
flat angles C4'-P-C4' energy: -30.168
flat angles P-C4'-P energy: -25.280
tors. eta vs tors. theta energy: -49.280
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 358
Temperature: 1.000000
Total energy: -565.715741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.715741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.738599 (E_RNA)
where:
Base-Base interactions energy: -419.815
where: short stacking energy: -165.541
Base-Backbone interact. energy: 0.395
local terms energy: -146.318932
where:
bonds (distance) C4'-P energy: -25.536
bonds (distance) P-C4' energy: -24.598
flat angles C4'-P-C4' energy: -29.122
flat angles P-C4'-P energy: -21.145
tors. eta vs tors. theta energy: -45.918
Dist. restrs. and SS energy: 0.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 358
Temperature: 1.050000
Total energy: -560.085279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.085279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.410751 (E_RNA)
where:
Base-Base interactions energy: -411.476
where: short stacking energy: -164.528
Base-Backbone interact. energy: -0.001
local terms energy: -148.933953
where:
bonds (distance) C4'-P energy: -21.264
bonds (distance) P-C4' energy: -28.862
flat angles C4'-P-C4' energy: -32.335
flat angles P-C4'-P energy: -17.890
tors. eta vs tors. theta energy: -48.581
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: 358
Temperature: 1.100000
Total energy: -560.569856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.569856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.803324 (E_RNA)
where:
Base-Base interactions energy: -408.556
where: short stacking energy: -163.295
Base-Backbone interact. energy: -0.016
local terms energy: -152.231211
where:
bonds (distance) C4'-P energy: -22.053
bonds (distance) P-C4' energy: -30.642
flat angles C4'-P-C4' energy: -28.797
flat angles P-C4'-P energy: -25.489
tors. eta vs tors. theta energy: -45.250
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: 6, replica: 8
=====================================
Write number: 358
Temperature: 1.150000
Total energy: -543.677944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.677944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.911369 (E_RNA)
where:
Base-Base interactions energy: -394.960
where: short stacking energy: -158.034
Base-Backbone interact. energy: -0.087
local terms energy: -148.864441
where:
bonds (distance) C4'-P energy: -27.183
bonds (distance) P-C4' energy: -23.516
flat angles C4'-P-C4' energy: -32.849
flat angles P-C4'-P energy: -20.979
tors. eta vs tors. theta energy: -44.336
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 358
Temperature: 1.200000
Total energy: -522.695406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.695406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.868488 (E_RNA)
where:
Base-Base interactions energy: -383.371
where: short stacking energy: -150.861
Base-Backbone interact. energy: 2.855
local terms energy: -142.351727
where:
bonds (distance) C4'-P energy: -19.340
bonds (distance) P-C4' energy: -30.291
flat angles C4'-P-C4' energy: -25.878
flat angles P-C4'-P energy: -23.264
tors. eta vs tors. theta energy: -43.579
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 358
Temperature: 1.250000
Total energy: -534.020639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.020639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.226044 (E_RNA)
where:
Base-Base interactions energy: -393.341
where: short stacking energy: -155.494
Base-Backbone interact. energy: -0.021
local terms energy: -141.133700
where:
bonds (distance) C4'-P energy: -24.764
bonds (distance) P-C4' energy: -22.747
flat angles C4'-P-C4' energy: -30.716
flat angles P-C4'-P energy: -17.841
tors. eta vs tors. theta energy: -45.065
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 358
Temperature: 1.300000
Total energy: -468.450320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.450320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.306004 (E_RNA)
where:
Base-Base interactions energy: -346.848
where: short stacking energy: -137.567
Base-Backbone interact. energy: 1.290
local terms energy: -123.747717
where:
bonds (distance) C4'-P energy: -23.668
bonds (distance) P-C4' energy: -24.257
flat angles C4'-P-C4' energy: -23.039
flat angles P-C4'-P energy: -19.007
tors. eta vs tors. theta energy: -33.777
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: 2
=====================================
Write number: 358
Temperature: 1.350000
Total energy: -504.076544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.076544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.589549 (E_RNA)
where:
Base-Base interactions energy: -366.063
where: short stacking energy: -142.589
Base-Backbone interact. energy: -0.353
local terms energy: -138.173128
where:
bonds (distance) C4'-P energy: -28.044
bonds (distance) P-C4' energy: -28.169
flat angles C4'-P-C4' energy: -27.718
flat angles P-C4'-P energy: -12.811
tors. eta vs tors. theta energy: -41.430
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: 1, replica: 4
=====================================
Write number: 359
Temperature: 0.900000
Total energy: -592.816948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.816948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.870965 (E_RNA)
where:
Base-Base interactions energy: -432.576
where: short stacking energy: -175.076
Base-Backbone interact. energy: -0.525
local terms energy: -159.769405
where:
bonds (distance) C4'-P energy: -22.816
bonds (distance) P-C4' energy: -29.991
flat angles C4'-P-C4' energy: -34.104
flat angles P-C4'-P energy: -21.632
tors. eta vs tors. theta energy: -51.226
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 359
Temperature: 0.950000
Total energy: -578.365642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.365642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.495319 (E_RNA)
where:
Base-Base interactions energy: -417.136
where: short stacking energy: -160.665
Base-Backbone interact. energy: -0.466
local terms energy: -160.893842
where:
bonds (distance) C4'-P energy: -25.020
bonds (distance) P-C4' energy: -29.382
flat angles C4'-P-C4' energy: -31.396
flat angles P-C4'-P energy: -25.771
tors. eta vs tors. theta energy: -49.326
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: 5
=====================================
Write number: 359
Temperature: 1.000000
Total energy: -573.115091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.115091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.419032 (E_RNA)
where:
Base-Base interactions energy: -415.403
where: short stacking energy: -166.819
Base-Backbone interact. energy: -0.014
local terms energy: -158.002297
where:
bonds (distance) C4'-P energy: -25.860
bonds (distance) P-C4' energy: -25.361
flat angles C4'-P-C4' energy: -32.582
flat angles P-C4'-P energy: -24.379
tors. eta vs tors. theta energy: -49.819
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 359
Temperature: 1.050000
Total energy: -555.401787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.401787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.548260 (E_RNA)
where:
Base-Base interactions energy: -409.935
where: short stacking energy: -154.649
Base-Backbone interact. energy: -0.126
local terms energy: -145.487368
where:
bonds (distance) C4'-P energy: -22.513
bonds (distance) P-C4' energy: -26.783
flat angles C4'-P-C4' energy: -34.268
flat angles P-C4'-P energy: -18.051
tors. eta vs tors. theta energy: -43.872
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: 3
=====================================
Write number: 359
Temperature: 1.100000
Total energy: -567.345596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.345596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.673070 (E_RNA)
where:
Base-Base interactions energy: -414.321
where: short stacking energy: -163.920
Base-Backbone interact. energy: -0.098
local terms energy: -153.253721
where:
bonds (distance) C4'-P energy: -23.395
bonds (distance) P-C4' energy: -26.929
flat angles C4'-P-C4' energy: -31.151
flat angles P-C4'-P energy: -27.799
tors. eta vs tors. theta energy: -43.980
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: 6, replica: 8
=====================================
Write number: 359
Temperature: 1.150000
Total energy: -551.257030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.257030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.573210 (E_RNA)
where:
Base-Base interactions energy: -401.068
where: short stacking energy: -154.609
Base-Backbone interact. energy: -0.156
local terms energy: -150.349210
where:
bonds (distance) C4'-P energy: -24.643
bonds (distance) P-C4' energy: -27.664
flat angles C4'-P-C4' energy: -29.949
flat angles P-C4'-P energy: -24.265
tors. eta vs tors. theta energy: -43.828
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: 1
=====================================
Write number: 359
Temperature: 1.200000
Total energy: -518.606514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.606514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.915111 (E_RNA)
where:
Base-Base interactions energy: -382.142
where: short stacking energy: -146.836
Base-Backbone interact. energy: -0.011
local terms energy: -137.183042
where:
bonds (distance) C4'-P energy: -24.802
bonds (distance) P-C4' energy: -25.619
flat angles C4'-P-C4' energy: -30.053
flat angles P-C4'-P energy: -16.274
tors. eta vs tors. theta energy: -40.435
Dist. restrs. and SS energy: 0.309 (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: 7
=====================================
Write number: 359
Temperature: 1.250000
Total energy: -530.940433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.940433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.267721 (E_RNA)
where:
Base-Base interactions energy: -383.921
where: short stacking energy: -143.943
Base-Backbone interact. energy: -0.001
local terms energy: -147.345149
where:
bonds (distance) C4'-P energy: -20.555
bonds (distance) P-C4' energy: -24.857
flat angles C4'-P-C4' energy: -33.084
flat angles P-C4'-P energy: -23.980
tors. eta vs tors. theta energy: -44.869
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 359
Temperature: 1.300000
Total energy: -465.585966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.585966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.002983 (E_RNA)
where:
Base-Base interactions energy: -343.703
where: short stacking energy: -132.315
Base-Backbone interact. energy: 3.857
local terms energy: -129.157087
where:
bonds (distance) C4'-P energy: -26.890
bonds (distance) P-C4' energy: -22.795
flat angles C4'-P-C4' energy: -29.560
flat angles P-C4'-P energy: -19.020
tors. eta vs tors. theta energy: -30.892
Dist. restrs. and SS energy: 3.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 359
Temperature: 1.350000
Total energy: -520.947596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.947596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.390400 (E_RNA)
where:
Base-Base interactions energy: -395.248
where: short stacking energy: -160.144
Base-Backbone interact. energy: -0.162
local terms energy: -127.499360
where:
bonds (distance) C4'-P energy: -25.316
bonds (distance) P-C4' energy: -13.419
flat angles C4'-P-C4' energy: -24.343
flat angles P-C4'-P energy: -18.434
tors. eta vs tors. theta energy: -45.988
Dist. restrs. and SS energy: 0.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.519 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 360
Temperature: 0.900000
Total energy: -585.452251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.452251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.657279 (E_RNA)
where:
Base-Base interactions energy: -420.702
where: short stacking energy: -167.016
Base-Backbone interact. energy: -0.004
local terms energy: -164.951263
where:
bonds (distance) C4'-P energy: -27.528
bonds (distance) P-C4' energy: -31.848
flat angles C4'-P-C4' energy: -32.032
flat angles P-C4'-P energy: -27.647
tors. eta vs tors. theta energy: -45.897
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 360
Temperature: 0.950000
Total energy: -577.149859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.149859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.247389 (E_RNA)
where:
Base-Base interactions energy: -419.997
where: short stacking energy: -166.227
Base-Backbone interact. energy: -0.025
local terms energy: -157.224861
where:
bonds (distance) C4'-P energy: -25.366
bonds (distance) P-C4' energy: -24.673
flat angles C4'-P-C4' energy: -33.319
flat angles P-C4'-P energy: -23.074
tors. eta vs tors. theta energy: -50.792
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 360
Temperature: 1.000000
Total energy: -562.456157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.456157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.570733 (E_RNA)
where:
Base-Base interactions energy: -404.768
where: short stacking energy: -157.149
Base-Backbone interact. energy: -0.386
local terms energy: -157.416773
where:
bonds (distance) C4'-P energy: -28.739
bonds (distance) P-C4' energy: -28.034
flat angles C4'-P-C4' energy: -30.651
flat angles P-C4'-P energy: -23.410
tors. eta vs tors. theta energy: -46.582
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 360
Temperature: 1.050000
Total energy: -566.318989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.318989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.829851 (E_RNA)
where:
Base-Base interactions energy: -408.528
where: short stacking energy: -161.164
Base-Backbone interact. energy: -0.109
local terms energy: -158.192191
where:
bonds (distance) C4'-P energy: -23.763
bonds (distance) P-C4' energy: -24.972
flat angles C4'-P-C4' energy: -32.581
flat angles P-C4'-P energy: -27.921
tors. eta vs tors. theta energy: -48.955
Dist. restrs. and SS energy: 0.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 360
Temperature: 1.100000
Total energy: -559.048965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.048965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.460627 (E_RNA)
where:
Base-Base interactions energy: -411.760
where: short stacking energy: -170.281
Base-Backbone interact. energy: -0.013
local terms energy: -149.436369
where:
bonds (distance) C4'-P energy: -25.855
bonds (distance) P-C4' energy: -26.998
flat angles C4'-P-C4' energy: -28.936
flat angles P-C4'-P energy: -18.942
tors. eta vs tors. theta energy: -48.707
Dist. restrs. and SS energy: 0.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.749 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 360
Temperature: 1.150000
Total energy: -537.851486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.851486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.055253 (E_RNA)
where:
Base-Base interactions energy: -388.984
where: short stacking energy: -153.904
Base-Backbone interact. energy: -0.046
local terms energy: -149.025707
where:
bonds (distance) C4'-P energy: -25.066
bonds (distance) P-C4' energy: -28.363
flat angles C4'-P-C4' energy: -30.262
flat angles P-C4'-P energy: -25.096
tors. eta vs tors. theta energy: -40.239
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: 360
Temperature: 1.200000
Total energy: -534.504219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.504219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.613533 (E_RNA)
where:
Base-Base interactions energy: -390.646
where: short stacking energy: -150.948
Base-Backbone interact. energy: -0.092
local terms energy: -143.915956
where:
bonds (distance) C4'-P energy: -21.972
bonds (distance) P-C4' energy: -27.522
flat angles C4'-P-C4' energy: -26.266
flat angles P-C4'-P energy: -21.847
tors. eta vs tors. theta energy: -46.308
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 360
Temperature: 1.250000
Total energy: -538.432450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.432450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.987392 (E_RNA)
where:
Base-Base interactions energy: -387.038
where: short stacking energy: -146.332
Base-Backbone interact. energy: -0.048
local terms energy: -151.901735
where:
bonds (distance) C4'-P energy: -26.538
bonds (distance) P-C4' energy: -28.123
flat angles C4'-P-C4' energy: -29.221
flat angles P-C4'-P energy: -24.021
tors. eta vs tors. theta energy: -43.998
Dist. restrs. and SS energy: 0.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 360
Temperature: 1.300000
Total energy: -520.058134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.058134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.291928 (E_RNA)
where:
Base-Base interactions energy: -391.603
where: short stacking energy: -155.903
Base-Backbone interact. energy: 2.235
local terms energy: -132.464947
where:
bonds (distance) C4'-P energy: -25.484
bonds (distance) P-C4' energy: -20.719
flat angles C4'-P-C4' energy: -25.068
flat angles P-C4'-P energy: -16.676
tors. eta vs tors. theta energy: -44.517
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.542 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 360
Temperature: 1.350000
Total energy: -450.904862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.904862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.823084 (E_RNA)
where:
Base-Base interactions energy: -331.909
where: short stacking energy: -122.584
Base-Backbone interact. energy: -2.407
local terms energy: -118.506664
where:
bonds (distance) C4'-P energy: -21.651
bonds (distance) P-C4' energy: -22.012
flat angles C4'-P-C4' energy: -20.565
flat angles P-C4'-P energy: -20.206
tors. eta vs tors. theta energy: -34.073
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: 1, replica: 9
=====================================
Write number: 361
Temperature: 0.900000
Total energy: -592.538097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.538097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.696163 (E_RNA)
where:
Base-Base interactions energy: -428.158
where: short stacking energy: -173.060
Base-Backbone interact. energy: -0.004
local terms energy: -164.534914
where:
bonds (distance) C4'-P energy: -25.594
bonds (distance) P-C4' energy: -30.562
flat angles C4'-P-C4' energy: -32.134
flat angles P-C4'-P energy: -25.332
tors. eta vs tors. theta energy: -50.913
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 361
Temperature: 0.950000
Total energy: -585.691898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.691898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.136587 (E_RNA)
where:
Base-Base interactions energy: -427.254
where: short stacking energy: -167.984
Base-Backbone interact. energy: -0.004
local terms energy: -158.877604
where:
bonds (distance) C4'-P energy: -29.609
bonds (distance) P-C4' energy: -27.219
flat angles C4'-P-C4' energy: -28.572
flat angles P-C4'-P energy: -26.246
tors. eta vs tors. theta energy: -47.231
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: 361
Temperature: 1.000000
Total energy: -570.470759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.470759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.503395 (E_RNA)
where:
Base-Base interactions energy: -415.183
where: short stacking energy: -158.170
Base-Backbone interact. energy: -0.596
local terms energy: -154.724883
where:
bonds (distance) C4'-P energy: -24.756
bonds (distance) P-C4' energy: -27.795
flat angles C4'-P-C4' energy: -32.611
flat angles P-C4'-P energy: -22.200
tors. eta vs tors. theta energy: -47.363
Dist. restrs. and SS energy: 0.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 361
Temperature: 1.050000
Total energy: -570.189399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.189399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.618890 (E_RNA)
where:
Base-Base interactions energy: -418.157
where: short stacking energy: -170.079
Base-Backbone interact. energy: -0.019
local terms energy: -152.548041
where:
bonds (distance) C4'-P energy: -27.605
bonds (distance) P-C4' energy: -33.627
flat angles C4'-P-C4' energy: -30.840
flat angles P-C4'-P energy: -15.827
tors. eta vs tors. theta energy: -44.649
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 361
Temperature: 1.100000
Total energy: -561.155674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.155674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.362810 (E_RNA)
where:
Base-Base interactions energy: -410.674
where: short stacking energy: -160.564
Base-Backbone interact. energy: -0.012
local terms energy: -150.676424
where:
bonds (distance) C4'-P energy: -26.838
bonds (distance) P-C4' energy: -33.324
flat angles C4'-P-C4' energy: -24.739
flat angles P-C4'-P energy: -21.422
tors. eta vs tors. theta energy: -44.353
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: 7
=====================================
Write number: 361
Temperature: 1.150000
Total energy: -545.523093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.523093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.755621 (E_RNA)
where:
Base-Base interactions energy: -398.996
where: short stacking energy: -161.220
Base-Backbone interact. energy: -0.001
local terms energy: -146.758305
where:
bonds (distance) C4'-P energy: -27.204
bonds (distance) P-C4' energy: -31.130
flat angles C4'-P-C4' energy: -25.478
flat angles P-C4'-P energy: -18.783
tors. eta vs tors. theta energy: -44.164
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 361
Temperature: 1.200000
Total energy: -541.670581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.670581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.813512 (E_RNA)
where:
Base-Base interactions energy: -388.302
where: short stacking energy: -153.483
Base-Backbone interact. energy: -0.013
local terms energy: -153.498889
where:
bonds (distance) C4'-P energy: -23.642
bonds (distance) P-C4' energy: -31.008
flat angles C4'-P-C4' energy: -31.403
flat angles P-C4'-P energy: -23.779
tors. eta vs tors. theta energy: -43.666
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: 1
=====================================
Write number: 361
Temperature: 1.250000
Total energy: -517.865851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.865851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.483872 (E_RNA)
where:
Base-Base interactions energy: -386.141
where: short stacking energy: -152.452
Base-Backbone interact. energy: -0.965
local terms energy: -131.378479
where:
bonds (distance) C4'-P energy: -24.189
bonds (distance) P-C4' energy: -21.796
flat angles C4'-P-C4' energy: -25.475
flat angles P-C4'-P energy: -17.167
tors. eta vs tors. theta energy: -42.751
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: 9, replica: 2
=====================================
Write number: 361
Temperature: 1.300000
Total energy: -510.665790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.665790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.905371 (E_RNA)
where:
Base-Base interactions energy: -369.720
where: short stacking energy: -135.766
Base-Backbone interact. energy: -0.216
local terms energy: -140.968868
where:
bonds (distance) C4'-P energy: -19.727
bonds (distance) P-C4' energy: -28.531
flat angles C4'-P-C4' energy: -28.543
flat angles P-C4'-P energy: -19.746
tors. eta vs tors. theta energy: -44.422
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: 10, replica: 10
=====================================
Write number: 361
Temperature: 1.350000
Total energy: -447.658659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.658659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.745707 (E_RNA)
where:
Base-Base interactions energy: -338.590
where: short stacking energy: -116.145
Base-Backbone interact. energy: 0.657
local terms energy: -110.812255
where:
bonds (distance) C4'-P energy: -20.947
bonds (distance) P-C4' energy: -19.103
flat angles C4'-P-C4' energy: -21.787
flat angles P-C4'-P energy: -17.376
tors. eta vs tors. theta energy: -31.598
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: 1, replica: 9
=====================================
Write number: 362
Temperature: 0.900000
Total energy: -589.808207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.808207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.100148 (E_RNA)
where:
Base-Base interactions energy: -430.572
where: short stacking energy: -168.337
Base-Backbone interact. energy: -0.211
local terms energy: -159.316208
where:
bonds (distance) C4'-P energy: -27.539
bonds (distance) P-C4' energy: -27.511
flat angles C4'-P-C4' energy: -31.542
flat angles P-C4'-P energy: -26.221
tors. eta vs tors. theta energy: -46.503
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: 2, replica: 6
=====================================
Write number: 362
Temperature: 0.950000
Total energy: -571.953365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.953365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.119073 (E_RNA)
where:
Base-Base interactions energy: -410.544
where: short stacking energy: -160.126
Base-Backbone interact. energy: -0.009
local terms energy: -161.565796
where:
bonds (distance) C4'-P energy: -25.782
bonds (distance) P-C4' energy: -29.636
flat angles C4'-P-C4' energy: -31.392
flat angles P-C4'-P energy: -27.092
tors. eta vs tors. theta energy: -47.664
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: 4
=====================================
Write number: 362
Temperature: 1.000000
Total energy: -581.791580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.791580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.188639 (E_RNA)
where:
Base-Base interactions energy: -425.408
where: short stacking energy: -172.752
Base-Backbone interact. energy: -0.002
local terms energy: -156.779207
where:
bonds (distance) C4'-P energy: -29.343
bonds (distance) P-C4' energy: -26.442
flat angles C4'-P-C4' energy: -29.780
flat angles P-C4'-P energy: -24.108
tors. eta vs tors. theta energy: -47.106
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: 4, replica: 3
=====================================
Write number: 362
Temperature: 1.050000
Total energy: -564.570344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.570344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.284182 (E_RNA)
where:
Base-Base interactions energy: -409.670
where: short stacking energy: -156.671
Base-Backbone interact. energy: -0.075
local terms energy: -155.539404
where:
bonds (distance) C4'-P energy: -25.449
bonds (distance) P-C4' energy: -26.039
flat angles C4'-P-C4' energy: -33.292
flat angles P-C4'-P energy: -24.017
tors. eta vs tors. theta energy: -46.742
Dist. restrs. and SS energy: 0.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 362
Temperature: 1.100000
Total energy: -562.132121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.132121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.420908 (E_RNA)
where:
Base-Base interactions energy: -414.224
where: short stacking energy: -169.025
Base-Backbone interact. energy: -0.003
local terms energy: -148.194002
where:
bonds (distance) C4'-P energy: -23.868
bonds (distance) P-C4' energy: -21.657
flat angles C4'-P-C4' energy: -31.472
flat angles P-C4'-P energy: -24.759
tors. eta vs tors. theta energy: -46.438
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 362
Temperature: 1.150000
Total energy: -546.184801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.184801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.779929 (E_RNA)
where:
Base-Base interactions energy: -406.708
where: short stacking energy: -162.586
Base-Backbone interact. energy: -0.187
local terms energy: -139.884610
where:
bonds (distance) C4'-P energy: -27.776
bonds (distance) P-C4' energy: -26.590
flat angles C4'-P-C4' energy: -27.229
flat angles P-C4'-P energy: -14.397
tors. eta vs tors. theta energy: -43.894
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: 7, replica: 1
=====================================
Write number: 362
Temperature: 1.200000
Total energy: -538.032056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.032056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.239572 (E_RNA)
where:
Base-Base interactions energy: -395.952
where: short stacking energy: -150.119
Base-Backbone interact. energy: 0.004
local terms energy: -142.290791
where:
bonds (distance) C4'-P energy: -21.520
bonds (distance) P-C4' energy: -24.835
flat angles C4'-P-C4' energy: -28.207
flat angles P-C4'-P energy: -23.892
tors. eta vs tors. theta energy: -43.837
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 362
Temperature: 1.250000
Total energy: -546.111274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.111274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.356727 (E_RNA)
where:
Base-Base interactions energy: -411.964
where: short stacking energy: -163.032
Base-Backbone interact. energy: 0.248
local terms energy: -134.640733
where:
bonds (distance) C4'-P energy: -19.023
bonds (distance) P-C4' energy: -22.409
flat angles C4'-P-C4' energy: -25.787
flat angles P-C4'-P energy: -23.304
tors. eta vs tors. theta energy: -44.118
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: 9, replica: 2
=====================================
Write number: 362
Temperature: 1.300000
Total energy: -529.034735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.034735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.281024 (E_RNA)
where:
Base-Base interactions energy: -391.329
where: short stacking energy: -153.561
Base-Backbone interact. energy: -0.001
local terms energy: -137.951205
where:
bonds (distance) C4'-P energy: -19.829
bonds (distance) P-C4' energy: -23.999
flat angles C4'-P-C4' energy: -32.226
flat angles P-C4'-P energy: -18.408
tors. eta vs tors. theta energy: -43.491
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 362
Temperature: 1.350000
Total energy: -456.455611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.455611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.012815 (E_RNA)
where:
Base-Base interactions energy: -334.391
where: short stacking energy: -124.839
Base-Backbone interact. energy: 1.102
local terms energy: -124.724096
where:
bonds (distance) C4'-P energy: -17.629
bonds (distance) P-C4' energy: -25.988
flat angles C4'-P-C4' energy: -26.881
flat angles P-C4'-P energy: -20.666
tors. eta vs tors. theta energy: -33.560
Dist. restrs. and SS energy: 1.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 363
Temperature: 0.900000
Total energy: -596.899017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.899017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.086686 (E_RNA)
where:
Base-Base interactions energy: -434.775
where: short stacking energy: -176.502
Base-Backbone interact. energy: -0.001
local terms energy: -162.310224
where:
bonds (distance) C4'-P energy: -29.825
bonds (distance) P-C4' energy: -25.860
flat angles C4'-P-C4' energy: -32.923
flat angles P-C4'-P energy: -23.895
tors. eta vs tors. theta energy: -49.808
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 363
Temperature: 0.950000
Total energy: -589.175382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.175382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.414112 (E_RNA)
where:
Base-Base interactions energy: -416.597
where: short stacking energy: -167.126
Base-Backbone interact. energy: -0.043
local terms energy: -172.774218
where:
bonds (distance) C4'-P energy: -32.561
bonds (distance) P-C4' energy: -33.996
flat angles C4'-P-C4' energy: -34.030
flat angles P-C4'-P energy: -22.244
tors. eta vs tors. theta energy: -49.943
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 363
Temperature: 1.000000
Total energy: -570.948205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.948205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.996556 (E_RNA)
where:
Base-Base interactions energy: -404.741
where: short stacking energy: -158.683
Base-Backbone interact. energy: -0.003
local terms energy: -166.253228
where:
bonds (distance) C4'-P energy: -32.006
bonds (distance) P-C4' energy: -31.143
flat angles C4'-P-C4' energy: -31.639
flat angles P-C4'-P energy: -25.902
tors. eta vs tors. theta energy: -45.563
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 363
Temperature: 1.050000
Total energy: -561.208842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.208842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.795661 (E_RNA)
where:
Base-Base interactions energy: -404.201
where: short stacking energy: -159.473
Base-Backbone interact. energy: -1.048
local terms energy: -156.546572
where:
bonds (distance) C4'-P energy: -20.460
bonds (distance) P-C4' energy: -27.269
flat angles C4'-P-C4' energy: -34.514
flat angles P-C4'-P energy: -25.133
tors. eta vs tors. theta energy: -49.170
Dist. restrs. and SS energy: 0.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 363
Temperature: 1.100000
Total energy: -549.346168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.346168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.565676 (E_RNA)
where:
Base-Base interactions energy: -394.845
where: short stacking energy: -157.397
Base-Backbone interact. energy: -0.002
local terms energy: -154.718415
where:
bonds (distance) C4'-P energy: -32.088
bonds (distance) P-C4' energy: -25.542
flat angles C4'-P-C4' energy: -31.672
flat angles P-C4'-P energy: -20.857
tors. eta vs tors. theta energy: -44.559
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 363
Temperature: 1.150000
Total energy: -548.307045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.307045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.524024 (E_RNA)
where:
Base-Base interactions energy: -390.554
where: short stacking energy: -159.686
Base-Backbone interact. energy: -0.001
local terms energy: -158.284313
where:
bonds (distance) C4'-P energy: -26.832
bonds (distance) P-C4' energy: -26.789
flat angles C4'-P-C4' energy: -35.421
flat angles P-C4'-P energy: -23.186
tors. eta vs tors. theta energy: -46.056
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 363
Temperature: 1.200000
Total energy: -548.284352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.284352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.622469 (E_RNA)
where:
Base-Base interactions energy: -400.140
where: short stacking energy: -155.560
Base-Backbone interact. energy: -0.004
local terms energy: -148.478433
where:
bonds (distance) C4'-P energy: -29.567
bonds (distance) P-C4' energy: -23.526
flat angles C4'-P-C4' energy: -30.381
flat angles P-C4'-P energy: -20.071
tors. eta vs tors. theta energy: -44.933
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 363
Temperature: 1.250000
Total energy: -533.174191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.174191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.505772 (E_RNA)
where:
Base-Base interactions energy: -395.924
where: short stacking energy: -152.945
Base-Backbone interact. energy: 0.293
local terms energy: -137.874591
where:
bonds (distance) C4'-P energy: -21.157
bonds (distance) P-C4' energy: -25.733
flat angles C4'-P-C4' energy: -27.831
flat angles P-C4'-P energy: -19.174
tors. eta vs tors. theta energy: -43.980
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: 9, replica: 2
=====================================
Write number: 363
Temperature: 1.300000
Total energy: -521.756808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.756808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.137482 (E_RNA)
where:
Base-Base interactions energy: -388.444
where: short stacking energy: -153.886
Base-Backbone interact. energy: -0.094
local terms energy: -133.653545
where:
bonds (distance) C4'-P energy: -21.718
bonds (distance) P-C4' energy: -19.772
flat angles C4'-P-C4' energy: -26.105
flat angles P-C4'-P energy: -21.836
tors. eta vs tors. theta energy: -44.223
Dist. restrs. and SS energy: 0.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 363
Temperature: 1.350000
Total energy: -449.173657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.173657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.333454 (E_RNA)
where:
Base-Base interactions energy: -332.075
where: short stacking energy: -121.433
Base-Backbone interact. energy: 0.007
local terms energy: -118.265608
where:
bonds (distance) C4'-P energy: -16.594
bonds (distance) P-C4' energy: -22.098
flat angles C4'-P-C4' energy: -26.691
flat angles P-C4'-P energy: -22.700
tors. eta vs tors. theta energy: -30.182
Dist. restrs. and SS energy: 1.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 364
Temperature: 0.900000
Total energy: -593.602316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.602316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.897195 (E_RNA)
where:
Base-Base interactions energy: -426.439
where: short stacking energy: -170.324
Base-Backbone interact. energy: -0.043
local terms energy: -167.415348
where:
bonds (distance) C4'-P energy: -28.229
bonds (distance) P-C4' energy: -30.227
flat angles C4'-P-C4' energy: -35.463
flat angles P-C4'-P energy: -23.502
tors. eta vs tors. theta energy: -49.994
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 364
Temperature: 0.950000
Total energy: -584.434588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.434588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.470241 (E_RNA)
where:
Base-Base interactions energy: -432.032
where: short stacking energy: -171.561
Base-Backbone interact. energy: -0.332
local terms energy: -152.539397
where:
bonds (distance) C4'-P energy: -21.315
bonds (distance) P-C4' energy: -26.302
flat angles C4'-P-C4' energy: -31.200
flat angles P-C4'-P energy: -23.711
tors. eta vs tors. theta energy: -50.012
Dist. restrs. and SS energy: 0.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 364
Temperature: 1.000000
Total energy: -562.361023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.361023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.475607 (E_RNA)
where:
Base-Base interactions energy: -405.765
where: short stacking energy: -163.701
Base-Backbone interact. energy: -0.001
local terms energy: -157.507612
where:
bonds (distance) C4'-P energy: -29.781
bonds (distance) P-C4' energy: -23.515
flat angles C4'-P-C4' energy: -33.222
flat angles P-C4'-P energy: -24.100
tors. eta vs tors. theta energy: -46.889
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.797 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 364
Temperature: 1.050000
Total energy: -567.047568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.047568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.335356 (E_RNA)
where:
Base-Base interactions energy: -407.305
where: short stacking energy: -163.039
Base-Backbone interact. energy: -0.051
local terms energy: -160.016158
where:
bonds (distance) C4'-P energy: -24.278
bonds (distance) P-C4' energy: -32.878
flat angles C4'-P-C4' energy: -30.403
flat angles P-C4'-P energy: -22.190
tors. eta vs tors. theta energy: -50.267
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 364
Temperature: 1.100000
Total energy: -556.370537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.370537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.706088 (E_RNA)
where:
Base-Base interactions energy: -406.617
where: short stacking energy: -162.133
Base-Backbone interact. energy: 1.244
local terms energy: -153.170109
where:
bonds (distance) C4'-P energy: -23.595
bonds (distance) P-C4' energy: -28.561
flat angles C4'-P-C4' energy: -30.974
flat angles P-C4'-P energy: -22.240
tors. eta vs tors. theta energy: -47.801
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.837 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 364
Temperature: 1.150000
Total energy: -546.595813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.595813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.843824 (E_RNA)
where:
Base-Base interactions energy: -396.812
where: short stacking energy: -155.765
Base-Backbone interact. energy: -0.010
local terms energy: -151.998966
where:
bonds (distance) C4'-P energy: -21.779
bonds (distance) P-C4' energy: -29.729
flat angles C4'-P-C4' energy: -29.945
flat angles P-C4'-P energy: -26.750
tors. eta vs tors. theta energy: -43.797
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.977 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 364
Temperature: 1.200000
Total energy: -534.106281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.106281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.022515 (E_RNA)
where:
Base-Base interactions energy: -395.837
where: short stacking energy: -157.630
Base-Backbone interact. energy: -0.172
local terms energy: -139.013337
where:
bonds (distance) C4'-P energy: -23.332
bonds (distance) P-C4' energy: -21.804
flat angles C4'-P-C4' energy: -27.333
flat angles P-C4'-P energy: -19.019
tors. eta vs tors. theta energy: -47.526
Dist. restrs. and SS energy: 0.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 364
Temperature: 1.250000
Total energy: -524.519478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.519478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.707042 (E_RNA)
where:
Base-Base interactions energy: -390.994
where: short stacking energy: -145.063
Base-Backbone interact. energy: -0.235
local terms energy: -133.477878
where:
bonds (distance) C4'-P energy: -17.454
bonds (distance) P-C4' energy: -24.968
flat angles C4'-P-C4' energy: -31.712
flat angles P-C4'-P energy: -19.800
tors. eta vs tors. theta energy: -39.543
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: 2
=====================================
Write number: 364
Temperature: 1.300000
Total energy: -523.978443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.978443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.995479 (E_RNA)
where:
Base-Base interactions energy: -385.900
where: short stacking energy: -152.397
Base-Backbone interact. energy: -0.005
local terms energy: -139.090477
where:
bonds (distance) C4'-P energy: -18.951
bonds (distance) P-C4' energy: -20.769
flat angles C4'-P-C4' energy: -32.848
flat angles P-C4'-P energy: -23.970
tors. eta vs tors. theta energy: -42.553
Dist. restrs. and SS energy: 1.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 364
Temperature: 1.350000
Total energy: -442.221817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.221817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.546828 (E_RNA)
where:
Base-Base interactions energy: -329.101
where: short stacking energy: -121.853
Base-Backbone interact. energy: 5.412
local terms energy: -121.857970
where:
bonds (distance) C4'-P energy: -20.381
bonds (distance) P-C4' energy: -22.291
flat angles C4'-P-C4' energy: -26.713
flat angles P-C4'-P energy: -20.004
tors. eta vs tors. theta energy: -32.470
Dist. restrs. and SS energy: 3.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 365
Temperature: 0.900000
Total energy: -594.647685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.647685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.857484 (E_RNA)
where:
Base-Base interactions energy: -432.137
where: short stacking energy: -170.492
Base-Backbone interact. energy: -0.004
local terms energy: -162.716755
where:
bonds (distance) C4'-P energy: -27.016
bonds (distance) P-C4' energy: -30.131
flat angles C4'-P-C4' energy: -33.142
flat angles P-C4'-P energy: -22.701
tors. eta vs tors. theta energy: -49.728
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: 6
=====================================
Write number: 365
Temperature: 0.950000
Total energy: -580.582841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.582841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.767962 (E_RNA)
where:
Base-Base interactions energy: -429.593
where: short stacking energy: -171.757
Base-Backbone interact. energy: -0.014
local terms energy: -151.409940
where:
bonds (distance) C4'-P energy: -22.139
bonds (distance) P-C4' energy: -24.944
flat angles C4'-P-C4' energy: -34.041
flat angles P-C4'-P energy: -22.615
tors. eta vs tors. theta energy: -47.671
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 365
Temperature: 1.000000
Total energy: -585.921302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.921302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.665776 (E_RNA)
where:
Base-Base interactions energy: -414.991
where: short stacking energy: -170.542
Base-Backbone interact. energy: -0.003
local terms energy: -171.672280
where:
bonds (distance) C4'-P energy: -29.872
bonds (distance) P-C4' energy: -29.486
flat angles C4'-P-C4' energy: -35.456
flat angles P-C4'-P energy: -26.277
tors. eta vs tors. theta energy: -50.580
Dist. restrs. and SS energy: 0.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 365
Temperature: 1.050000
Total energy: -554.930864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.930864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.055969 (E_RNA)
where:
Base-Base interactions energy: -401.420
where: short stacking energy: -158.301
Base-Backbone interact. energy: -0.050
local terms energy: -154.847996
where:
bonds (distance) C4'-P energy: -27.287
bonds (distance) P-C4' energy: -29.124
flat angles C4'-P-C4' energy: -30.475
flat angles P-C4'-P energy: -24.986
tors. eta vs tors. theta energy: -42.976
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.262 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 365
Temperature: 1.100000
Total energy: -557.941162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.941162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.217770 (E_RNA)
where:
Base-Base interactions energy: -402.970
where: short stacking energy: -161.393
Base-Backbone interact. energy: -0.629
local terms energy: -154.618175
where:
bonds (distance) C4'-P energy: -27.926
bonds (distance) P-C4' energy: -28.401
flat angles C4'-P-C4' energy: -32.951
flat angles P-C4'-P energy: -16.252
tors. eta vs tors. theta energy: -49.088
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: 6, replica: 8
=====================================
Write number: 365
Temperature: 1.150000
Total energy: -559.077397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.077397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.279449 (E_RNA)
where:
Base-Base interactions energy: -403.872
where: short stacking energy: -163.923
Base-Backbone interact. energy: -0.019
local terms energy: -155.389136
where:
bonds (distance) C4'-P energy: -25.031
bonds (distance) P-C4' energy: -30.478
flat angles C4'-P-C4' energy: -29.669
flat angles P-C4'-P energy: -24.965
tors. eta vs tors. theta energy: -45.247
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 365
Temperature: 1.200000
Total energy: -544.064801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.064801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.199891 (E_RNA)
where:
Base-Base interactions energy: -403.877
where: short stacking energy: -154.933
Base-Backbone interact. energy: -0.124
local terms energy: -140.198612
where:
bonds (distance) C4'-P energy: -24.109
bonds (distance) P-C4' energy: -25.076
flat angles C4'-P-C4' energy: -27.763
flat angles P-C4'-P energy: -22.803
tors. eta vs tors. theta energy: -40.447
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: 8, replica: 2
=====================================
Write number: 365
Temperature: 1.250000
Total energy: -540.499066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.499066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.050888 (E_RNA)
where:
Base-Base interactions energy: -406.043
where: short stacking energy: -160.569
Base-Backbone interact. energy: 1.954
local terms energy: -136.962079
where:
bonds (distance) C4'-P energy: -25.500
bonds (distance) P-C4' energy: -19.008
flat angles C4'-P-C4' energy: -28.716
flat angles P-C4'-P energy: -17.249
tors. eta vs tors. theta energy: -46.488
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: 9, replica: 5
=====================================
Write number: 365
Temperature: 1.300000
Total energy: -514.771315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.771315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.242472 (E_RNA)
where:
Base-Base interactions energy: -375.275
where: short stacking energy: -141.714
Base-Backbone interact. energy: -0.018
local terms energy: -140.307563
where:
bonds (distance) C4'-P energy: -24.912
bonds (distance) P-C4' energy: -27.167
flat angles C4'-P-C4' energy: -28.362
flat angles P-C4'-P energy: -18.251
tors. eta vs tors. theta energy: -41.615
Dist. restrs. and SS energy: 0.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 365
Temperature: 1.350000
Total energy: -467.913898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.913898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.298450 (E_RNA)
where:
Base-Base interactions energy: -353.085
where: short stacking energy: -135.245
Base-Backbone interact. energy: -0.710
local terms energy: -116.503949
where:
bonds (distance) C4'-P energy: -17.899
bonds (distance) P-C4' energy: -23.781
flat angles C4'-P-C4' energy: -26.569
flat angles P-C4'-P energy: -19.268
tors. eta vs tors. theta energy: -28.987
Dist. restrs. and SS energy: 2.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 366
Temperature: 0.900000
Total energy: -582.753103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.753103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.910256 (E_RNA)
where:
Base-Base interactions energy: -420.569
where: short stacking energy: -162.341
Base-Backbone interact. energy: 0.007
local terms energy: -162.348987
where:
bonds (distance) C4'-P energy: -27.320
bonds (distance) P-C4' energy: -30.677
flat angles C4'-P-C4' energy: -35.394
flat angles P-C4'-P energy: -23.360
tors. eta vs tors. theta energy: -45.599
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: 6
=====================================
Write number: 366
Temperature: 0.950000
Total energy: -578.274265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.274265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.427646 (E_RNA)
where:
Base-Base interactions energy: -426.920
where: short stacking energy: -169.654
Base-Backbone interact. energy: -0.284
local terms energy: -151.223677
where:
bonds (distance) C4'-P energy: -25.046
bonds (distance) P-C4' energy: -23.326
flat angles C4'-P-C4' energy: -29.331
flat angles P-C4'-P energy: -24.137
tors. eta vs tors. theta energy: -49.384
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: 3, replica: 7
=====================================
Write number: 366
Temperature: 1.000000
Total energy: -576.140665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.140665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.494963 (E_RNA)
where:
Base-Base interactions energy: -422.134
where: short stacking energy: -165.073
Base-Backbone interact. energy: -0.043
local terms energy: -154.318791
where:
bonds (distance) C4'-P energy: -25.568
bonds (distance) P-C4' energy: -28.228
flat angles C4'-P-C4' energy: -30.688
flat angles P-C4'-P energy: -20.905
tors. eta vs tors. theta energy: -48.930
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: 366
Temperature: 1.050000
Total energy: -574.720578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.720578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.313429 (E_RNA)
where:
Base-Base interactions energy: -425.307
where: short stacking energy: -169.416
Base-Backbone interact. energy: -0.002
local terms energy: -150.004715
where:
bonds (distance) C4'-P energy: -25.005
bonds (distance) P-C4' energy: -24.035
flat angles C4'-P-C4' energy: -27.870
flat angles P-C4'-P energy: -25.106
tors. eta vs tors. theta energy: -47.989
Dist. restrs. and SS energy: 0.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 366
Temperature: 1.100000
Total energy: -555.716217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.716217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.144138 (E_RNA)
where:
Base-Base interactions energy: -408.159
where: short stacking energy: -165.163
Base-Backbone interact. energy: -0.179
local terms energy: -148.566429
where:
bonds (distance) C4'-P energy: -22.794
bonds (distance) P-C4' energy: -23.719
flat angles C4'-P-C4' energy: -33.106
flat angles P-C4'-P energy: -22.256
tors. eta vs tors. theta energy: -46.691
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.760 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 366
Temperature: 1.150000
Total energy: -555.722988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.722988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.857836 (E_RNA)
where:
Base-Base interactions energy: -410.735
where: short stacking energy: -158.519
Base-Backbone interact. energy: -0.574
local terms energy: -144.548107
where:
bonds (distance) C4'-P energy: -17.887
bonds (distance) P-C4' energy: -24.880
flat angles C4'-P-C4' energy: -32.396
flat angles P-C4'-P energy: -22.402
tors. eta vs tors. theta energy: -46.982
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 366
Temperature: 1.200000
Total energy: -542.238359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.238359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.402810 (E_RNA)
where:
Base-Base interactions energy: -399.405
where: short stacking energy: -161.080
Base-Backbone interact. energy: -0.135
local terms energy: -144.634428
where:
bonds (distance) C4'-P energy: -18.115
bonds (distance) P-C4' energy: -23.410
flat angles C4'-P-C4' energy: -33.328
flat angles P-C4'-P energy: -21.361
tors. eta vs tors. theta energy: -48.421
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.771 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 366
Temperature: 1.250000
Total energy: -536.168410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.168410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.332651 (E_RNA)
where:
Base-Base interactions energy: -394.360
where: short stacking energy: -158.872
Base-Backbone interact. energy: -0.003
local terms energy: -143.208522
where:
bonds (distance) C4'-P energy: -17.460
bonds (distance) P-C4' energy: -27.526
flat angles C4'-P-C4' energy: -28.752
flat angles P-C4'-P energy: -21.176
tors. eta vs tors. theta energy: -48.295
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.239 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 366
Temperature: 1.300000
Total energy: -511.451976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.451976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.787547 (E_RNA)
where:
Base-Base interactions energy: -382.270
where: short stacking energy: -151.683
Base-Backbone interact. energy: -0.154
local terms energy: -129.363174
where:
bonds (distance) C4'-P energy: -24.908
bonds (distance) P-C4' energy: -23.138
flat angles C4'-P-C4' energy: -24.106
flat angles P-C4'-P energy: -11.486
tors. eta vs tors. theta energy: -45.726
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: 10, replica: 10
=====================================
Write number: 366
Temperature: 1.350000
Total energy: -442.291356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.291356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.183872 (E_RNA)
where:
Base-Base interactions energy: -327.997
where: short stacking energy: -124.592
Base-Backbone interact. energy: 1.905
local terms energy: -118.091810
where:
bonds (distance) C4'-P energy: -23.107
bonds (distance) P-C4' energy: -27.080
flat angles C4'-P-C4' energy: -21.967
flat angles P-C4'-P energy: -10.187
tors. eta vs tors. theta energy: -35.750
Dist. restrs. and SS energy: 1.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 367
Temperature: 0.900000
Total energy: -597.818142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.818142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.125459 (E_RNA)
where:
Base-Base interactions energy: -432.520
where: short stacking energy: -172.445
Base-Backbone interact. energy: -0.007
local terms energy: -165.598441
where:
bonds (distance) C4'-P energy: -25.178
bonds (distance) P-C4' energy: -28.749
flat angles C4'-P-C4' energy: -35.170
flat angles P-C4'-P energy: -26.139
tors. eta vs tors. theta energy: -50.362
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: 7
=====================================
Write number: 367
Temperature: 0.950000
Total energy: -583.419356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.419356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.556166 (E_RNA)
where:
Base-Base interactions energy: -425.817
where: short stacking energy: -170.137
Base-Backbone interact. energy: -0.157
local terms energy: -157.719442
where:
bonds (distance) C4'-P energy: -27.792
bonds (distance) P-C4' energy: -24.671
flat angles C4'-P-C4' energy: -30.109
flat angles P-C4'-P energy: -28.205
tors. eta vs tors. theta energy: -46.943
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 367
Temperature: 1.000000
Total energy: -580.466062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.466062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.786047 (E_RNA)
where:
Base-Base interactions energy: -416.965
where: short stacking energy: -168.232
Base-Backbone interact. energy: -0.156
local terms energy: -163.920979
where:
bonds (distance) C4'-P energy: -28.928
bonds (distance) P-C4' energy: -28.054
flat angles C4'-P-C4' energy: -30.901
flat angles P-C4'-P energy: -26.405
tors. eta vs tors. theta energy: -49.633
Dist. restrs. and SS energy: 0.320 (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: 3
=====================================
Write number: 367
Temperature: 1.050000
Total energy: -568.459575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.459575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.249854 (E_RNA)
where:
Base-Base interactions energy: -411.508
where: short stacking energy: -169.569
Base-Backbone interact. energy: -0.001
local terms energy: -157.740706
where:
bonds (distance) C4'-P energy: -27.846
bonds (distance) P-C4' energy: -29.063
flat angles C4'-P-C4' energy: -30.330
flat angles P-C4'-P energy: -19.858
tors. eta vs tors. theta energy: -50.644
Dist. restrs. and SS energy: 0.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 367
Temperature: 1.100000
Total energy: -557.497697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.497697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.686124 (E_RNA)
where:
Base-Base interactions energy: -403.050
where: short stacking energy: -160.532
Base-Backbone interact. energy: -0.002
local terms energy: -154.634460
where:
bonds (distance) C4'-P energy: -26.927
bonds (distance) P-C4' energy: -28.947
flat angles C4'-P-C4' energy: -27.801
flat angles P-C4'-P energy: -23.122
tors. eta vs tors. theta energy: -47.839
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 367
Temperature: 1.150000
Total energy: -551.367863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.367863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.735222 (E_RNA)
where:
Base-Base interactions energy: -415.131
where: short stacking energy: -159.143
Base-Backbone interact. energy: -0.122
local terms energy: -136.482497
where:
bonds (distance) C4'-P energy: -18.247
bonds (distance) P-C4' energy: -20.012
flat angles C4'-P-C4' energy: -31.450
flat angles P-C4'-P energy: -20.421
tors. eta vs tors. theta energy: -46.352
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: 7, replica: 2
=====================================
Write number: 367
Temperature: 1.200000
Total energy: -542.006832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.006832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.218139 (E_RNA)
where:
Base-Base interactions energy: -397.602
where: short stacking energy: -153.554
Base-Backbone interact. energy: -0.064
local terms energy: -144.552384
where:
bonds (distance) C4'-P energy: -26.869
bonds (distance) P-C4' energy: -24.865
flat angles C4'-P-C4' energy: -28.311
flat angles P-C4'-P energy: -17.738
tors. eta vs tors. theta energy: -46.769
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: 8, replica: 1
=====================================
Write number: 367
Temperature: 1.250000
Total energy: -550.412251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.412251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.652663 (E_RNA)
where:
Base-Base interactions energy: -400.044
where: short stacking energy: -155.879
Base-Backbone interact. energy: -0.598
local terms energy: -150.010854
where:
bonds (distance) C4'-P energy: -25.326
bonds (distance) P-C4' energy: -26.032
flat angles C4'-P-C4' energy: -32.414
flat angles P-C4'-P energy: -21.405
tors. eta vs tors. theta energy: -44.834
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: 5
=====================================
Write number: 367
Temperature: 1.300000
Total energy: -522.983390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.983390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.569190 (E_RNA)
where:
Base-Base interactions energy: -388.441
where: short stacking energy: -154.833
Base-Backbone interact. energy: -0.002
local terms energy: -135.126980
where:
bonds (distance) C4'-P energy: -13.894
bonds (distance) P-C4' energy: -26.167
flat angles C4'-P-C4' energy: -30.652
flat angles P-C4'-P energy: -20.676
tors. eta vs tors. theta energy: -43.738
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: 10, replica: 10
=====================================
Write number: 367
Temperature: 1.350000
Total energy: -462.708000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.708000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.032878 (E_RNA)
where:
Base-Base interactions energy: -336.013
where: short stacking energy: -126.979
Base-Backbone interact. energy: 1.355
local terms energy: -129.374427
where:
bonds (distance) C4'-P energy: -21.736
bonds (distance) P-C4' energy: -28.051
flat angles C4'-P-C4' energy: -27.427
flat angles P-C4'-P energy: -18.597
tors. eta vs tors. theta energy: -33.562
Dist. restrs. and SS energy: 1.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 368
Temperature: 0.900000
Total energy: -589.054984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.054984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.095376 (E_RNA)
where:
Base-Base interactions energy: -423.839
where: short stacking energy: -165.953
Base-Backbone interact. energy: -0.001
local terms energy: -165.255407
where:
bonds (distance) C4'-P energy: -28.926
bonds (distance) P-C4' energy: -28.404
flat angles C4'-P-C4' energy: -31.248
flat angles P-C4'-P energy: -24.718
tors. eta vs tors. theta energy: -51.960
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: 7
=====================================
Write number: 368
Temperature: 0.950000
Total energy: -579.101146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.101146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.248674 (E_RNA)
where:
Base-Base interactions energy: -415.783
where: short stacking energy: -164.222
Base-Backbone interact. energy: -0.041
local terms energy: -163.424719
where:
bonds (distance) C4'-P energy: -24.361
bonds (distance) P-C4' energy: -28.285
flat angles C4'-P-C4' energy: -33.133
flat angles P-C4'-P energy: -27.662
tors. eta vs tors. theta energy: -49.984
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: 6
=====================================
Write number: 368
Temperature: 1.000000
Total energy: -577.358953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.358953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.532739 (E_RNA)
where:
Base-Base interactions energy: -427.063
where: short stacking energy: -168.121
Base-Backbone interact. energy: -0.143
local terms energy: -151.617506
where:
bonds (distance) C4'-P energy: -24.685
bonds (distance) P-C4' energy: -23.164
flat angles C4'-P-C4' energy: -34.631
flat angles P-C4'-P energy: -22.892
tors. eta vs tors. theta energy: -46.245
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.291 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 368
Temperature: 1.050000
Total energy: -555.917773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.917773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.087750 (E_RNA)
where:
Base-Base interactions energy: -416.472
where: short stacking energy: -163.016
Base-Backbone interact. energy: -0.865
local terms energy: -140.388393
where:
bonds (distance) C4'-P energy: -21.806
bonds (distance) P-C4' energy: -26.258
flat angles C4'-P-C4' energy: -28.227
flat angles P-C4'-P energy: -16.347
tors. eta vs tors. theta energy: -47.750
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.638 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 368
Temperature: 1.100000
Total energy: -565.047695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.047695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.277621 (E_RNA)
where:
Base-Base interactions energy: -416.984
where: short stacking energy: -165.913
Base-Backbone interact. energy: -0.000
local terms energy: -148.293202
where:
bonds (distance) C4'-P energy: -23.713
bonds (distance) P-C4' energy: -25.097
flat angles C4'-P-C4' energy: -31.865
flat angles P-C4'-P energy: -20.415
tors. eta vs tors. theta energy: -47.203
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: 9
=====================================
Write number: 368
Temperature: 1.150000
Total energy: -553.989698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.989698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.135297 (E_RNA)
where:
Base-Base interactions energy: -411.825
where: short stacking energy: -166.819
Base-Backbone interact. energy: -0.004
local terms energy: -142.306961
where:
bonds (distance) C4'-P energy: -21.264
bonds (distance) P-C4' energy: -27.902
flat angles C4'-P-C4' energy: -27.350
flat angles P-C4'-P energy: -21.157
tors. eta vs tors. theta energy: -44.633
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: 7, replica: 2
=====================================
Write number: 368
Temperature: 1.200000
Total energy: -542.305567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.305567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.776376 (E_RNA)
where:
Base-Base interactions energy: -392.615
where: short stacking energy: -148.407
Base-Backbone interact. energy: -0.011
local terms energy: -150.708766
where:
bonds (distance) C4'-P energy: -24.257
bonds (distance) P-C4' energy: -28.606
flat angles C4'-P-C4' energy: -30.748
flat angles P-C4'-P energy: -20.816
tors. eta vs tors. theta energy: -46.282
Dist. restrs. and SS energy: 0.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 368
Temperature: 1.250000
Total energy: -535.801440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.801440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.232171 (E_RNA)
where:
Base-Base interactions energy: -391.277
where: short stacking energy: -149.929
Base-Backbone interact. energy: -0.303
local terms energy: -144.652201
where:
bonds (distance) C4'-P energy: -23.912
bonds (distance) P-C4' energy: -28.948
flat angles C4'-P-C4' energy: -33.190
flat angles P-C4'-P energy: -17.319
tors. eta vs tors. theta energy: -41.284
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 368
Temperature: 1.300000
Total energy: -539.263641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.263641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.027625 (E_RNA)
where:
Base-Base interactions energy: -394.109
where: short stacking energy: -154.245
Base-Backbone interact. energy: -0.001
local terms energy: -145.917305
where:
bonds (distance) C4'-P energy: -22.394
bonds (distance) P-C4' energy: -20.207
flat angles C4'-P-C4' energy: -30.186
flat angles P-C4'-P energy: -27.655
tors. eta vs tors. theta energy: -45.475
Dist. restrs. and SS energy: 0.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 368
Temperature: 1.350000
Total energy: -451.512510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.512510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.074483 (E_RNA)
where:
Base-Base interactions energy: -337.576
where: short stacking energy: -127.657
Base-Backbone interact. energy: -0.841
local terms energy: -117.391616
where:
bonds (distance) C4'-P energy: -18.746
bonds (distance) P-C4' energy: -24.007
flat angles C4'-P-C4' energy: -24.582
flat angles P-C4'-P energy: -18.700
tors. eta vs tors. theta energy: -31.357
Dist. restrs. and SS energy: 3.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.734 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 369
Temperature: 0.900000
Total energy: -585.982382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.982382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.227745 (E_RNA)
where:
Base-Base interactions energy: -421.759
where: short stacking energy: -165.109
Base-Backbone interact. energy: -0.006
local terms energy: -164.463044
where:
bonds (distance) C4'-P energy: -28.920
bonds (distance) P-C4' energy: -29.878
flat angles C4'-P-C4' energy: -29.096
flat angles P-C4'-P energy: -25.360
tors. eta vs tors. theta energy: -51.209
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: 6
=====================================
Write number: 369
Temperature: 0.950000
Total energy: -589.075123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.075123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.294053 (E_RNA)
where:
Base-Base interactions energy: -428.721
where: short stacking energy: -170.415
Base-Backbone interact. energy: -0.007
local terms energy: -160.566663
where:
bonds (distance) C4'-P energy: -22.973
bonds (distance) P-C4' energy: -29.505
flat angles C4'-P-C4' energy: -30.651
flat angles P-C4'-P energy: -25.218
tors. eta vs tors. theta energy: -52.221
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 369
Temperature: 1.000000
Total energy: -571.555198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.555198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.696864 (E_RNA)
where:
Base-Base interactions energy: -405.624
where: short stacking energy: -160.958
Base-Backbone interact. energy: -0.065
local terms energy: -166.007614
where:
bonds (distance) C4'-P energy: -28.016
bonds (distance) P-C4' energy: -34.613
flat angles C4'-P-C4' energy: -32.936
flat angles P-C4'-P energy: -23.176
tors. eta vs tors. theta energy: -47.266
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: 8
=====================================
Write number: 369
Temperature: 1.050000
Total energy: -576.657051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.657051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.822386 (E_RNA)
where:
Base-Base interactions energy: -424.973
where: short stacking energy: -170.904
Base-Backbone interact. energy: -0.003
local terms energy: -151.846517
where:
bonds (distance) C4'-P energy: -27.290
bonds (distance) P-C4' energy: -17.149
flat angles C4'-P-C4' energy: -31.582
flat angles P-C4'-P energy: -26.782
tors. eta vs tors. theta energy: -49.043
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: 3
=====================================
Write number: 369
Temperature: 1.100000
Total energy: -562.929717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.929717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.368197 (E_RNA)
where:
Base-Base interactions energy: -409.210
where: short stacking energy: -160.460
Base-Backbone interact. energy: -0.006
local terms energy: -154.151380
where:
bonds (distance) C4'-P energy: -24.853
bonds (distance) P-C4' energy: -24.965
flat angles C4'-P-C4' energy: -33.340
flat angles P-C4'-P energy: -25.313
tors. eta vs tors. theta energy: -45.680
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 369
Temperature: 1.150000
Total energy: -554.813137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.813137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.934714 (E_RNA)
where:
Base-Base interactions energy: -410.059
where: short stacking energy: -163.088
Base-Backbone interact. energy: -0.013
local terms energy: -144.863348
where:
bonds (distance) C4'-P energy: -22.669
bonds (distance) P-C4' energy: -19.480
flat angles C4'-P-C4' energy: -29.328
flat angles P-C4'-P energy: -22.147
tors. eta vs tors. theta energy: -51.239
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 369
Temperature: 1.200000
Total energy: -535.432215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.432215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.644729 (E_RNA)
where:
Base-Base interactions energy: -394.772
where: short stacking energy: -154.510
Base-Backbone interact. energy: -0.138
local terms energy: -140.734944
where:
bonds (distance) C4'-P energy: -25.050
bonds (distance) P-C4' energy: -25.492
flat angles C4'-P-C4' energy: -27.517
flat angles P-C4'-P energy: -21.185
tors. eta vs tors. theta energy: -41.491
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: 8, replica: 5
=====================================
Write number: 369
Temperature: 1.250000
Total energy: -547.980025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.980025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.080181 (E_RNA)
where:
Base-Base interactions energy: -414.457
where: short stacking energy: -168.121
Base-Backbone interact. energy: -0.045
local terms energy: -133.578719
where:
bonds (distance) C4'-P energy: -18.044
bonds (distance) P-C4' energy: -22.873
flat angles C4'-P-C4' energy: -27.069
flat angles P-C4'-P energy: -15.868
tors. eta vs tors. theta energy: -49.725
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: 9, replica: 1
=====================================
Write number: 369
Temperature: 1.300000
Total energy: -534.569228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.569228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.045370 (E_RNA)
where:
Base-Base interactions energy: -396.359
where: short stacking energy: -156.492
Base-Backbone interact. energy: -0.370
local terms energy: -138.316290
where:
bonds (distance) C4'-P energy: -15.958
bonds (distance) P-C4' energy: -22.599
flat angles C4'-P-C4' energy: -33.188
flat angles P-C4'-P energy: -22.473
tors. eta vs tors. theta energy: -44.099
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: 10
=====================================
Write number: 369
Temperature: 1.350000
Total energy: -451.990161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.990161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.151390 (E_RNA)
where:
Base-Base interactions energy: -331.262
where: short stacking energy: -125.004
Base-Backbone interact. energy: 0.175
local terms energy: -128.064896
where:
bonds (distance) C4'-P energy: -20.782
bonds (distance) P-C4' energy: -28.499
flat angles C4'-P-C4' energy: -22.740
flat angles P-C4'-P energy: -25.803
tors. eta vs tors. theta energy: -30.242
Dist. restrs. and SS energy: 7.161 (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: 6
=====================================
Write number: 370
Temperature: 0.900000
Total energy: -591.839146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.839146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.000030 (E_RNA)
where:
Base-Base interactions energy: -423.046
where: short stacking energy: -169.991
Base-Backbone interact. energy: -0.042
local terms energy: -168.912076
where:
bonds (distance) C4'-P energy: -28.685
bonds (distance) P-C4' energy: -27.876
flat angles C4'-P-C4' energy: -33.834
flat angles P-C4'-P energy: -28.529
tors. eta vs tors. theta energy: -49.988
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: 4
=====================================
Write number: 370
Temperature: 0.950000
Total energy: -584.677535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.677535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.035585 (E_RNA)
where:
Base-Base interactions energy: -422.246
where: short stacking energy: -169.921
Base-Backbone interact. energy: -0.292
local terms energy: -162.497240
where:
bonds (distance) C4'-P energy: -32.006
bonds (distance) P-C4' energy: -27.323
flat angles C4'-P-C4' energy: -30.869
flat angles P-C4'-P energy: -23.110
tors. eta vs tors. theta energy: -49.190
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 370
Temperature: 1.000000
Total energy: -573.376438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.376438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.795179 (E_RNA)
where:
Base-Base interactions energy: -421.325
where: short stacking energy: -166.029
Base-Backbone interact. energy: -0.002
local terms energy: -152.468097
where:
bonds (distance) C4'-P energy: -23.217
bonds (distance) P-C4' energy: -29.949
flat angles C4'-P-C4' energy: -30.794
flat angles P-C4'-P energy: -20.145
tors. eta vs tors. theta energy: -48.363
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: 7
=====================================
Write number: 370
Temperature: 1.050000
Total energy: -571.707121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.707121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.741040 (E_RNA)
where:
Base-Base interactions energy: -417.075
where: short stacking energy: -169.800
Base-Backbone interact. energy: -0.004
local terms energy: -155.812149
where:
bonds (distance) C4'-P energy: -25.848
bonds (distance) P-C4' energy: -26.993
flat angles C4'-P-C4' energy: -30.840
flat angles P-C4'-P energy: -22.399
tors. eta vs tors. theta energy: -49.733
Dist. restrs. and SS energy: 0.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.150 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 370
Temperature: 1.100000
Total energy: -557.031035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.031035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.688162 (E_RNA)
where:
Base-Base interactions energy: -408.421
where: short stacking energy: -161.236
Base-Backbone interact. energy: -0.203
local terms energy: -149.064354
where:
bonds (distance) C4'-P energy: -17.168
bonds (distance) P-C4' energy: -31.311
flat angles C4'-P-C4' energy: -31.319
flat angles P-C4'-P energy: -21.768
tors. eta vs tors. theta energy: -47.497
Dist. restrs. and SS energy: 0.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 370
Temperature: 1.150000
Total energy: -536.991219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.991219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.187668 (E_RNA)
where:
Base-Base interactions energy: -397.186
where: short stacking energy: -154.901
Base-Backbone interact. energy: -1.009
local terms energy: -138.992266
where:
bonds (distance) C4'-P energy: -23.618
bonds (distance) P-C4' energy: -21.897
flat angles C4'-P-C4' energy: -28.028
flat angles P-C4'-P energy: -21.951
tors. eta vs tors. theta energy: -43.499
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 370
Temperature: 1.200000
Total energy: -540.602743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.602743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.904910 (E_RNA)
where:
Base-Base interactions energy: -402.589
where: short stacking energy: -156.335
Base-Backbone interact. energy: 1.467
local terms energy: -139.783051
where:
bonds (distance) C4'-P energy: -18.662
bonds (distance) P-C4' energy: -18.638
flat angles C4'-P-C4' energy: -31.826
flat angles P-C4'-P energy: -21.970
tors. eta vs tors. theta energy: -48.687
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: 8, replica: 2
=====================================
Write number: 370
Temperature: 1.250000
Total energy: -513.886097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.886097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.536756 (E_RNA)
where:
Base-Base interactions energy: -382.513
where: short stacking energy: -147.843
Base-Backbone interact. energy: -0.158
local terms energy: -131.865767
where:
bonds (distance) C4'-P energy: -20.729
bonds (distance) P-C4' energy: -26.865
flat angles C4'-P-C4' energy: -32.234
flat angles P-C4'-P energy: -10.793
tors. eta vs tors. theta energy: -41.245
Dist. restrs. and SS energy: 0.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 370
Temperature: 1.300000
Total energy: -540.871333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.871333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.043253 (E_RNA)
where:
Base-Base interactions energy: -397.622
where: short stacking energy: -157.372
Base-Backbone interact. energy: -0.001
local terms energy: -143.720166
where:
bonds (distance) C4'-P energy: -22.352
bonds (distance) P-C4' energy: -22.845
flat angles C4'-P-C4' energy: -28.399
flat angles P-C4'-P energy: -23.554
tors. eta vs tors. theta energy: -46.570
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 370
Temperature: 1.350000
Total energy: -452.088240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.088240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.119950 (E_RNA)
where:
Base-Base interactions energy: -334.148
where: short stacking energy: -128.011
Base-Backbone interact. energy: 0.342
local terms energy: -120.314027
where:
bonds (distance) C4'-P energy: -18.859
bonds (distance) P-C4' energy: -21.007
flat angles C4'-P-C4' energy: -23.930
flat angles P-C4'-P energy: -23.876
tors. eta vs tors. theta energy: -32.643
Dist. restrs. and SS energy: 2.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 371
Temperature: 0.900000
Total energy: -589.545420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.545420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.766288 (E_RNA)
where:
Base-Base interactions energy: -430.909
where: short stacking energy: -174.739
Base-Backbone interact. energy: -0.005
local terms energy: -159.886309
where:
bonds (distance) C4'-P energy: -22.900
bonds (distance) P-C4' energy: -28.050
flat angles C4'-P-C4' energy: -35.029
flat angles P-C4'-P energy: -24.096
tors. eta vs tors. theta energy: -49.810
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.034 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 371
Temperature: 0.950000
Total energy: -586.806682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.806682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.936141 (E_RNA)
where:
Base-Base interactions energy: -420.635
where: short stacking energy: -169.768
Base-Backbone interact. energy: -0.197
local terms energy: -166.103965
where:
bonds (distance) C4'-P energy: -25.401
bonds (distance) P-C4' energy: -33.375
flat angles C4'-P-C4' energy: -31.247
flat angles P-C4'-P energy: -24.810
tors. eta vs tors. theta energy: -51.271
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: 8
=====================================
Write number: 371
Temperature: 1.000000
Total energy: -579.438146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.438146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.488661 (E_RNA)
where:
Base-Base interactions energy: -426.276
where: short stacking energy: -163.847
Base-Backbone interact. energy: -0.312
local terms energy: -152.900297
where:
bonds (distance) C4'-P energy: -27.589
bonds (distance) P-C4' energy: -24.332
flat angles C4'-P-C4' energy: -28.885
flat angles P-C4'-P energy: -24.924
tors. eta vs tors. theta energy: -47.171
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 371
Temperature: 1.050000
Total energy: -568.962055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.962055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.556186 (E_RNA)
where:
Base-Base interactions energy: -408.247
where: short stacking energy: -165.082
Base-Backbone interact. energy: -0.039
local terms energy: -161.269911
where:
bonds (distance) C4'-P energy: -28.996
bonds (distance) P-C4' energy: -26.392
flat angles C4'-P-C4' energy: -33.255
flat angles P-C4'-P energy: -25.858
tors. eta vs tors. theta energy: -46.768
Dist. restrs. and SS energy: 0.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 371
Temperature: 1.100000
Total energy: -556.817765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.817765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.013039 (E_RNA)
where:
Base-Base interactions energy: -413.926
where: short stacking energy: -163.001
Base-Backbone interact. energy: -0.215
local terms energy: -145.533557
where:
bonds (distance) C4'-P energy: -23.635
bonds (distance) P-C4' energy: -28.851
flat angles C4'-P-C4' energy: -25.489
flat angles P-C4'-P energy: -22.434
tors. eta vs tors. theta energy: -45.125
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.662 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 371
Temperature: 1.150000
Total energy: -564.775463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.775463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.368846 (E_RNA)
where:
Base-Base interactions energy: -406.709
where: short stacking energy: -164.087
Base-Backbone interact. energy: -0.085
local terms energy: -158.636440
where:
bonds (distance) C4'-P energy: -29.788
bonds (distance) P-C4' energy: -25.450
flat angles C4'-P-C4' energy: -31.968
flat angles P-C4'-P energy: -21.750
tors. eta vs tors. theta energy: -49.680
Dist. restrs. and SS energy: 0.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 371
Temperature: 1.200000
Total energy: -552.264509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.264509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.882868 (E_RNA)
where:
Base-Base interactions energy: -397.493
where: short stacking energy: -163.046
Base-Backbone interact. energy: -0.001
local terms energy: -155.388040
where:
bonds (distance) C4'-P energy: -27.265
bonds (distance) P-C4' energy: -22.820
flat angles C4'-P-C4' energy: -34.401
flat angles P-C4'-P energy: -21.197
tors. eta vs tors. theta energy: -49.706
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: 8, replica: 1
=====================================
Write number: 371
Temperature: 1.250000
Total energy: -550.661618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.661618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.910387 (E_RNA)
where:
Base-Base interactions energy: -397.501
where: short stacking energy: -154.220
Base-Backbone interact. energy: -0.022
local terms energy: -153.388050
where:
bonds (distance) C4'-P energy: -22.148
bonds (distance) P-C4' energy: -29.129
flat angles C4'-P-C4' energy: -29.718
flat angles P-C4'-P energy: -26.611
tors. eta vs tors. theta energy: -45.783
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: 9, replica: 2
=====================================
Write number: 371
Temperature: 1.300000
Total energy: -518.560985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.560985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.744077 (E_RNA)
where:
Base-Base interactions energy: -376.559
where: short stacking energy: -148.720
Base-Backbone interact. energy: -0.125
local terms energy: -142.735918
where:
bonds (distance) C4'-P energy: -24.487
bonds (distance) P-C4' energy: -31.798
flat angles C4'-P-C4' energy: -25.629
flat angles P-C4'-P energy: -17.737
tors. eta vs tors. theta energy: -43.085
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.676 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 371
Temperature: 1.350000
Total energy: -458.524511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.524511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.964037 (E_RNA)
where:
Base-Base interactions energy: -337.989
where: short stacking energy: -123.831
Base-Backbone interact. energy: -2.100
local terms energy: -124.875525
where:
bonds (distance) C4'-P energy: -23.516
bonds (distance) P-C4' energy: -28.692
flat angles C4'-P-C4' energy: -19.788
flat angles P-C4'-P energy: -16.043
tors. eta vs tors. theta energy: -36.836
Dist. restrs. and SS energy: 6.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 372
Temperature: 0.900000
Total energy: -589.417688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.417688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.435329 (E_RNA)
where:
Base-Base interactions energy: -424.447
where: short stacking energy: -170.679
Base-Backbone interact. energy: -0.045
local terms energy: -164.943408
where:
bonds (distance) C4'-P energy: -29.554
bonds (distance) P-C4' energy: -31.226
flat angles C4'-P-C4' energy: -32.489
flat angles P-C4'-P energy: -25.201
tors. eta vs tors. theta energy: -46.473
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 372
Temperature: 0.950000
Total energy: -592.078443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.078443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.172409 (E_RNA)
where:
Base-Base interactions energy: -427.472
where: short stacking energy: -168.630
Base-Backbone interact. energy: -0.124
local terms energy: -165.394644
where:
bonds (distance) C4'-P energy: -25.351
bonds (distance) P-C4' energy: -32.147
flat angles C4'-P-C4' energy: -33.950
flat angles P-C4'-P energy: -25.914
tors. eta vs tors. theta energy: -48.032
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.818 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 372
Temperature: 1.000000
Total energy: -583.319126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.319126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.685867 (E_RNA)
where:
Base-Base interactions energy: -427.456
where: short stacking energy: -174.407
Base-Backbone interact. energy: -0.004
local terms energy: -157.299804
where:
bonds (distance) C4'-P energy: -24.504
bonds (distance) P-C4' energy: -28.313
flat angles C4'-P-C4' energy: -32.973
flat angles P-C4'-P energy: -19.894
tors. eta vs tors. theta energy: -51.616
Dist. restrs. and SS energy: 0.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.074 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 372
Temperature: 1.050000
Total energy: -570.789217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.789217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.165551 (E_RNA)
where:
Base-Base interactions energy: -412.398
where: short stacking energy: -161.536
Base-Backbone interact. energy: 0.035
local terms energy: -158.801760
where:
bonds (distance) C4'-P energy: -31.882
bonds (distance) P-C4' energy: -31.227
flat angles C4'-P-C4' energy: -28.442
flat angles P-C4'-P energy: -19.040
tors. eta vs tors. theta energy: -48.211
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: 3
=====================================
Write number: 372
Temperature: 1.100000
Total energy: -569.389686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.389686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.693145 (E_RNA)
where:
Base-Base interactions energy: -409.156
where: short stacking energy: -163.246
Base-Backbone interact. energy: -0.358
local terms energy: -160.179064
where:
bonds (distance) C4'-P energy: -30.037
bonds (distance) P-C4' energy: -28.387
flat angles C4'-P-C4' energy: -32.772
flat angles P-C4'-P energy: -25.060
tors. eta vs tors. theta energy: -43.924
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: 7
=====================================
Write number: 372
Temperature: 1.150000
Total energy: -554.692389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.692389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.268911 (E_RNA)
where:
Base-Base interactions energy: -404.605
where: short stacking energy: -157.709
Base-Backbone interact. energy: -0.005
local terms energy: -150.768132
where:
bonds (distance) C4'-P energy: -24.935
bonds (distance) P-C4' energy: -23.340
flat angles C4'-P-C4' energy: -32.762
flat angles P-C4'-P energy: -24.797
tors. eta vs tors. theta energy: -44.934
Dist. restrs. and SS energy: 0.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 372
Temperature: 1.200000
Total energy: -561.560104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.560104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.771503 (E_RNA)
where:
Base-Base interactions energy: -399.514
where: short stacking energy: -164.680
Base-Backbone interact. energy: -0.046
local terms energy: -162.211119
where:
bonds (distance) C4'-P energy: -28.761
bonds (distance) P-C4' energy: -29.457
flat angles C4'-P-C4' energy: -29.936
flat angles P-C4'-P energy: -23.709
tors. eta vs tors. theta energy: -50.348
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: 8, replica: 5
=====================================
Write number: 372
Temperature: 1.250000
Total energy: -542.342888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.342888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.845976 (E_RNA)
where:
Base-Base interactions energy: -400.096
where: short stacking energy: -164.038
Base-Backbone interact. energy: -0.594
local terms energy: -142.560736
where:
bonds (distance) C4'-P energy: -26.331
bonds (distance) P-C4' energy: -20.397
flat angles C4'-P-C4' energy: -29.829
flat angles P-C4'-P energy: -17.507
tors. eta vs tors. theta energy: -48.496
Dist. restrs. and SS energy: 0.503 (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: 10
=====================================
Write number: 372
Temperature: 1.300000
Total energy: -452.253663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.253663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.955284 (E_RNA)
where:
Base-Base interactions energy: -330.813
where: short stacking energy: -121.900
Base-Backbone interact. energy: -1.142
local terms energy: -121.666983
where:
bonds (distance) C4'-P energy: -23.180
bonds (distance) P-C4' energy: -19.059
flat angles C4'-P-C4' energy: -26.975
flat angles P-C4'-P energy: -17.125
tors. eta vs tors. theta energy: -35.328
Dist. restrs. and SS energy: 0.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.666 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 372
Temperature: 1.350000
Total energy: -505.311973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.311973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.598285 (E_RNA)
where:
Base-Base interactions energy: -375.432
where: short stacking energy: -149.991
Base-Backbone interact. energy: -0.301
local terms energy: -131.041276
where:
bonds (distance) C4'-P energy: -26.630
bonds (distance) P-C4' energy: -22.162
flat angles C4'-P-C4' energy: -21.827
flat angles P-C4'-P energy: -15.535
tors. eta vs tors. theta energy: -44.886
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.176 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 373
Temperature: 0.900000
Total energy: -593.660919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.660919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.083138 (E_RNA)
where:
Base-Base interactions energy: -429.811
where: short stacking energy: -171.739
Base-Backbone interact. energy: 1.424
local terms energy: -165.695198
where:
bonds (distance) C4'-P energy: -25.430
bonds (distance) P-C4' energy: -32.756
flat angles C4'-P-C4' energy: -30.534
flat angles P-C4'-P energy: -25.042
tors. eta vs tors. theta energy: -51.933
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: 4
=====================================
Write number: 373
Temperature: 0.950000
Total energy: -584.571200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.571200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.733934 (E_RNA)
where:
Base-Base interactions energy: -430.541
where: short stacking energy: -170.462
Base-Backbone interact. energy: -0.128
local terms energy: -154.155614
where:
bonds (distance) C4'-P energy: -22.306
bonds (distance) P-C4' energy: -28.150
flat angles C4'-P-C4' energy: -32.658
flat angles P-C4'-P energy: -22.897
tors. eta vs tors. theta energy: -48.144
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 373
Temperature: 1.000000
Total energy: -579.253302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.253302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.382164 (E_RNA)
where:
Base-Base interactions energy: -415.565
where: short stacking energy: -171.872
Base-Backbone interact. energy: -0.611
local terms energy: -164.520227
where:
bonds (distance) C4'-P energy: -24.985
bonds (distance) P-C4' energy: -32.738
flat angles C4'-P-C4' energy: -32.196
flat angles P-C4'-P energy: -26.824
tors. eta vs tors. theta energy: -47.777
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.314 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 373
Temperature: 1.050000
Total energy: -569.544794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.544794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.737831 (E_RNA)
where:
Base-Base interactions energy: -421.245
where: short stacking energy: -168.911
Base-Backbone interact. energy: -0.043
local terms energy: -148.449617
where:
bonds (distance) C4'-P energy: -22.067
bonds (distance) P-C4' energy: -22.271
flat angles C4'-P-C4' energy: -34.055
flat angles P-C4'-P energy: -23.543
tors. eta vs tors. theta energy: -46.514
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 373
Temperature: 1.100000
Total energy: -564.558920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.558920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.649075 (E_RNA)
where:
Base-Base interactions energy: -405.982
where: short stacking energy: -155.744
Base-Backbone interact. energy: -0.027
local terms energy: -158.640143
where:
bonds (distance) C4'-P energy: -25.854
bonds (distance) P-C4' energy: -29.012
flat angles C4'-P-C4' energy: -35.347
flat angles P-C4'-P energy: -22.264
tors. eta vs tors. theta energy: -46.163
Dist. restrs. and SS energy: 0.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 373
Temperature: 1.150000
Total energy: -547.877584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.877584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.343317 (E_RNA)
where:
Base-Base interactions energy: -396.366
where: short stacking energy: -155.605
Base-Backbone interact. energy: -0.170
local terms energy: -151.856168
where:
bonds (distance) C4'-P energy: -24.782
bonds (distance) P-C4' energy: -27.368
flat angles C4'-P-C4' energy: -31.155
flat angles P-C4'-P energy: -23.493
tors. eta vs tors. theta energy: -45.058
Dist. restrs. and SS energy: 0.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 373
Temperature: 1.200000
Total energy: -540.458572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.458572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.758154 (E_RNA)
where:
Base-Base interactions energy: -394.032
where: short stacking energy: -153.689
Base-Backbone interact. energy: -0.007
local terms energy: -146.718446
where:
bonds (distance) C4'-P energy: -16.186
bonds (distance) P-C4' energy: -31.143
flat angles C4'-P-C4' energy: -30.063
flat angles P-C4'-P energy: -21.778
tors. eta vs tors. theta energy: -47.548
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: 8, replica: 10
=====================================
Write number: 373
Temperature: 1.250000
Total energy: -503.707953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.707953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.041775 (E_RNA)
where:
Base-Base interactions energy: -369.719
where: short stacking energy: -142.590
Base-Backbone interact. energy: 0.218
local terms energy: -134.541489
where:
bonds (distance) C4'-P energy: -20.070
bonds (distance) P-C4' energy: -23.703
flat angles C4'-P-C4' energy: -30.840
flat angles P-C4'-P energy: -20.238
tors. eta vs tors. theta energy: -39.691
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 373
Temperature: 1.300000
Total energy: -524.564108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.564108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.707679 (E_RNA)
where:
Base-Base interactions energy: -384.686
where: short stacking energy: -154.000
Base-Backbone interact. energy: -0.220
local terms energy: -140.981934
where:
bonds (distance) C4'-P energy: -25.189
bonds (distance) P-C4' energy: -27.449
flat angles C4'-P-C4' energy: -26.814
flat angles P-C4'-P energy: -17.871
tors. eta vs tors. theta energy: -43.658
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.181 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 373
Temperature: 1.350000
Total energy: -505.978507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.978507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.401854 (E_RNA)
where:
Base-Base interactions energy: -376.565
where: short stacking energy: -146.259
Base-Backbone interact. energy: -0.136
local terms energy: -129.700030
where:
bonds (distance) C4'-P energy: -23.258
bonds (distance) P-C4' energy: -17.997
flat angles C4'-P-C4' energy: -30.903
flat angles P-C4'-P energy: -14.888
tors. eta vs tors. theta energy: -42.655
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: 4
=====================================
Write number: 374
Temperature: 0.900000
Total energy: -588.640704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.640704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.771479 (E_RNA)
where:
Base-Base interactions energy: -422.434
where: short stacking energy: -164.872
Base-Backbone interact. energy: -0.003
local terms energy: -166.334122
where:
bonds (distance) C4'-P energy: -29.221
bonds (distance) P-C4' energy: -29.125
flat angles C4'-P-C4' energy: -34.310
flat angles P-C4'-P energy: -27.376
tors. eta vs tors. theta energy: -46.302
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 374
Temperature: 0.950000
Total energy: -591.879855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.879855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.076477 (E_RNA)
where:
Base-Base interactions energy: -426.549
where: short stacking energy: -167.498
Base-Backbone interact. energy: -0.213
local terms energy: -165.314579
where:
bonds (distance) C4'-P energy: -25.524
bonds (distance) P-C4' energy: -34.502
flat angles C4'-P-C4' energy: -32.036
flat angles P-C4'-P energy: -23.750
tors. eta vs tors. theta energy: -49.503
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 374
Temperature: 1.000000
Total energy: -565.713047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.713047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.084085 (E_RNA)
where:
Base-Base interactions energy: -412.192
where: short stacking energy: -166.864
Base-Backbone interact. energy: -0.186
local terms energy: -153.706130
where:
bonds (distance) C4'-P energy: -26.061
bonds (distance) P-C4' energy: -20.561
flat angles C4'-P-C4' energy: -33.155
flat angles P-C4'-P energy: -27.558
tors. eta vs tors. theta energy: -46.371
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: 8
=====================================
Write number: 374
Temperature: 1.050000
Total energy: -566.880684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.880684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.068344 (E_RNA)
where:
Base-Base interactions energy: -423.328
where: short stacking energy: -171.124
Base-Backbone interact. energy: -0.003
local terms energy: -143.737316
where:
bonds (distance) C4'-P energy: -19.666
bonds (distance) P-C4' energy: -30.112
flat angles C4'-P-C4' energy: -24.391
flat angles P-C4'-P energy: -22.923
tors. eta vs tors. theta energy: -46.646
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 374
Temperature: 1.100000
Total energy: -555.559212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.559212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.687016 (E_RNA)
where:
Base-Base interactions energy: -405.244
where: short stacking energy: -157.233
Base-Backbone interact. energy: -0.001
local terms energy: -150.969987
where:
bonds (distance) C4'-P energy: -26.961
bonds (distance) P-C4' energy: -25.227
flat angles C4'-P-C4' energy: -28.764
flat angles P-C4'-P energy: -24.664
tors. eta vs tors. theta energy: -45.354
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 374
Temperature: 1.150000
Total energy: -553.894423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.894423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.416201 (E_RNA)
where:
Base-Base interactions energy: -400.812
where: short stacking energy: -156.033
Base-Backbone interact. energy: -0.334
local terms energy: -153.772481
where:
bonds (distance) C4'-P energy: -20.377
bonds (distance) P-C4' energy: -27.939
flat angles C4'-P-C4' energy: -34.778
flat angles P-C4'-P energy: -23.850
tors. eta vs tors. theta energy: -46.829
Dist. restrs. and SS energy: 0.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 374
Temperature: 1.200000
Total energy: -534.844630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.844630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.149179 (E_RNA)
where:
Base-Base interactions energy: -391.372
where: short stacking energy: -151.129
Base-Backbone interact. energy: -0.261
local terms energy: -143.516353
where:
bonds (distance) C4'-P energy: -22.831
bonds (distance) P-C4' energy: -27.137
flat angles C4'-P-C4' energy: -28.644
flat angles P-C4'-P energy: -20.526
tors. eta vs tors. theta energy: -44.378
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: 10
=====================================
Write number: 374
Temperature: 1.250000
Total energy: -492.455040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.455040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.986794 (E_RNA)
where:
Base-Base interactions energy: -378.596
where: short stacking energy: -140.551
Base-Backbone interact. energy: 0.481
local terms energy: -114.872382
where:
bonds (distance) C4'-P energy: -22.584
bonds (distance) P-C4' energy: -11.967
flat angles C4'-P-C4' energy: -26.797
flat angles P-C4'-P energy: -18.930
tors. eta vs tors. theta energy: -34.594
Dist. restrs. and SS energy: 0.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 374
Temperature: 1.300000
Total energy: -512.867830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.867830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.181072 (E_RNA)
where:
Base-Base interactions energy: -387.083
where: short stacking energy: -143.085
Base-Backbone interact. energy: -0.078
local terms energy: -126.821107
where:
bonds (distance) C4'-P energy: -19.490
bonds (distance) P-C4' energy: -18.561
flat angles C4'-P-C4' energy: -27.874
flat angles P-C4'-P energy: -20.108
tors. eta vs tors. theta energy: -40.789
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.801 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 374
Temperature: 1.350000
Total energy: -509.691592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.691592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.030825 (E_RNA)
where:
Base-Base interactions energy: -388.027
where: short stacking energy: -147.917
Base-Backbone interact. energy: -0.062
local terms energy: -122.181873
where:
bonds (distance) C4'-P energy: -13.507
bonds (distance) P-C4' energy: -21.678
flat angles C4'-P-C4' energy: -26.749
flat angles P-C4'-P energy: -15.987
tors. eta vs tors. theta energy: -44.261
Dist. restrs. and SS energy: 0.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 375
Temperature: 0.900000
Total energy: -592.331861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.331861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.547102 (E_RNA)
where:
Base-Base interactions energy: -427.876
where: short stacking energy: -171.713
Base-Backbone interact. energy: -0.005
local terms energy: -164.666820
where:
bonds (distance) C4'-P energy: -27.511
bonds (distance) P-C4' energy: -28.968
flat angles C4'-P-C4' energy: -34.719
flat angles P-C4'-P energy: -24.887
tors. eta vs tors. theta energy: -48.582
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: 9
=====================================
Write number: 375
Temperature: 0.950000
Total energy: -584.195894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.195894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.318794 (E_RNA)
where:
Base-Base interactions energy: -421.587
where: short stacking energy: -162.613
Base-Backbone interact. energy: -0.177
local terms energy: -162.555004
where:
bonds (distance) C4'-P energy: -29.584
bonds (distance) P-C4' energy: -32.583
flat angles C4'-P-C4' energy: -32.843
flat angles P-C4'-P energy: -19.542
tors. eta vs tors. theta energy: -48.003
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: 375
Temperature: 1.000000
Total energy: -568.699863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.699863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.245428 (E_RNA)
where:
Base-Base interactions energy: -407.836
where: short stacking energy: -160.296
Base-Backbone interact. energy: -0.631
local terms energy: -160.790555
where:
bonds (distance) C4'-P energy: -28.543
bonds (distance) P-C4' energy: -26.950
flat angles C4'-P-C4' energy: -33.445
flat angles P-C4'-P energy: -26.544
tors. eta vs tors. theta energy: -45.309
Dist. restrs. and SS energy: 0.546 (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: 8
=====================================
Write number: 375
Temperature: 1.050000
Total energy: -566.529444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.529444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.781801 (E_RNA)
where:
Base-Base interactions energy: -417.540
where: short stacking energy: -160.324
Base-Backbone interact. energy: -0.281
local terms energy: -148.976622
where:
bonds (distance) C4'-P energy: -21.718
bonds (distance) P-C4' energy: -28.271
flat angles C4'-P-C4' energy: -31.149
flat angles P-C4'-P energy: -22.819
tors. eta vs tors. theta energy: -45.019
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 375
Temperature: 1.100000
Total energy: -563.916496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.916496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.272993 (E_RNA)
where:
Base-Base interactions energy: -419.959
where: short stacking energy: -168.229
Base-Backbone interact. energy: -0.006
local terms energy: -144.307640
where:
bonds (distance) C4'-P energy: -18.217
bonds (distance) P-C4' energy: -27.714
flat angles C4'-P-C4' energy: -27.833
flat angles P-C4'-P energy: -24.013
tors. eta vs tors. theta energy: -46.530
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 375
Temperature: 1.150000
Total energy: -550.346153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.346153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.972465 (E_RNA)
where:
Base-Base interactions energy: -398.899
where: short stacking energy: -153.644
Base-Backbone interact. energy: -0.001
local terms energy: -152.073036
where:
bonds (distance) C4'-P energy: -28.913
bonds (distance) P-C4' energy: -26.147
flat angles C4'-P-C4' energy: -28.368
flat angles P-C4'-P energy: -21.982
tors. eta vs tors. theta energy: -46.662
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: 3
=====================================
Write number: 375
Temperature: 1.200000
Total energy: -535.576687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.576687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.888044 (E_RNA)
where:
Base-Base interactions energy: -393.212
where: short stacking energy: -151.172
Base-Backbone interact. energy: -0.019
local terms energy: -142.657282
where:
bonds (distance) C4'-P energy: -22.145
bonds (distance) P-C4' energy: -27.119
flat angles C4'-P-C4' energy: -26.786
flat angles P-C4'-P energy: -21.698
tors. eta vs tors. theta energy: -44.909
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: 2
=====================================
Write number: 375
Temperature: 1.250000
Total energy: -516.999384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.999384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.269827 (E_RNA)
where:
Base-Base interactions energy: -384.422
where: short stacking energy: -151.925
Base-Backbone interact. energy: 0.168
local terms energy: -133.015513
where:
bonds (distance) C4'-P energy: -17.715
bonds (distance) P-C4' energy: -18.797
flat angles C4'-P-C4' energy: -27.763
flat angles P-C4'-P energy: -23.086
tors. eta vs tors. theta energy: -45.655
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 375
Temperature: 1.300000
Total energy: -477.331248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.331248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.915281 (E_RNA)
where:
Base-Base interactions energy: -350.618
where: short stacking energy: -137.605
Base-Backbone interact. energy: -0.596
local terms energy: -126.701658
where:
bonds (distance) C4'-P energy: -22.584
bonds (distance) P-C4' energy: -19.478
flat angles C4'-P-C4' energy: -26.921
flat angles P-C4'-P energy: -20.697
tors. eta vs tors. theta energy: -37.022
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: 10, replica: 5
=====================================
Write number: 375
Temperature: 1.350000
Total energy: -528.807098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.807098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.695060 (E_RNA)
where:
Base-Base interactions energy: -387.642
where: short stacking energy: -154.077
Base-Backbone interact. energy: -0.001
local terms energy: -142.052494
where:
bonds (distance) C4'-P energy: -17.586
bonds (distance) P-C4' energy: -25.101
flat angles C4'-P-C4' energy: -30.290
flat angles P-C4'-P energy: -22.183
tors. eta vs tors. theta energy: -46.892
Dist. restrs. and SS energy: 0.888 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 376
Temperature: 0.900000
Total energy: -584.547483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.547483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.058302 (E_RNA)
where:
Base-Base interactions energy: -424.411
where: short stacking energy: -172.714
Base-Backbone interact. energy: -0.474
local terms energy: -160.174135
where:
bonds (distance) C4'-P energy: -29.589
bonds (distance) P-C4' energy: -27.400
flat angles C4'-P-C4' energy: -29.526
flat angles P-C4'-P energy: -25.834
tors. eta vs tors. theta energy: -47.825
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: 2, replica: 4
=====================================
Write number: 376
Temperature: 0.950000
Total energy: -585.977455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.977455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.233879 (E_RNA)
where:
Base-Base interactions energy: -426.919
where: short stacking energy: -166.898
Base-Backbone interact. energy: -0.003
local terms energy: -159.312095
where:
bonds (distance) C4'-P energy: -24.569
bonds (distance) P-C4' energy: -31.848
flat angles C4'-P-C4' energy: -29.581
flat angles P-C4'-P energy: -25.244
tors. eta vs tors. theta energy: -48.069
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: 6
=====================================
Write number: 376
Temperature: 1.000000
Total energy: -563.388436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.388436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.757246 (E_RNA)
where:
Base-Base interactions energy: -407.306
where: short stacking energy: -162.471
Base-Backbone interact. energy: -0.005
local terms energy: -156.446786
where:
bonds (distance) C4'-P energy: -27.224
bonds (distance) P-C4' energy: -29.048
flat angles C4'-P-C4' energy: -31.331
flat angles P-C4'-P energy: -21.163
tors. eta vs tors. theta energy: -47.682
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: 8
=====================================
Write number: 376
Temperature: 1.050000
Total energy: -572.323896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.323896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.568575 (E_RNA)
where:
Base-Base interactions energy: -409.986
where: short stacking energy: -167.461
Base-Backbone interact. energy: -0.246
local terms energy: -162.336463
where:
bonds (distance) C4'-P energy: -25.861
bonds (distance) P-C4' energy: -32.100
flat angles C4'-P-C4' energy: -31.824
flat angles P-C4'-P energy: -23.747
tors. eta vs tors. theta energy: -48.805
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 376
Temperature: 1.100000
Total energy: -565.249480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.249480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.904692 (E_RNA)
where:
Base-Base interactions energy: -418.231
where: short stacking energy: -162.654
Base-Backbone interact. energy: -0.108
local terms energy: -147.566092
where:
bonds (distance) C4'-P energy: -17.223
bonds (distance) P-C4' energy: -26.259
flat angles C4'-P-C4' energy: -33.757
flat angles P-C4'-P energy: -24.070
tors. eta vs tors. theta energy: -46.257
Dist. restrs. and SS energy: 0.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 376
Temperature: 1.150000
Total energy: -566.963855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.963855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.223196 (E_RNA)
where:
Base-Base interactions energy: -411.820
where: short stacking energy: -164.392
Base-Backbone interact. energy: -0.072
local terms energy: -155.331613
where:
bonds (distance) C4'-P energy: -27.405
bonds (distance) P-C4' energy: -29.214
flat angles C4'-P-C4' energy: -31.110
flat angles P-C4'-P energy: -21.269
tors. eta vs tors. theta energy: -46.334
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: 3
=====================================
Write number: 376
Temperature: 1.200000
Total energy: -548.698530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.698530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.886391 (E_RNA)
where:
Base-Base interactions energy: -392.818
where: short stacking energy: -143.014
Base-Backbone interact. energy: -0.001
local terms energy: -156.067155
where:
bonds (distance) C4'-P energy: -25.669
bonds (distance) P-C4' energy: -30.626
flat angles C4'-P-C4' energy: -30.437
flat angles P-C4'-P energy: -24.335
tors. eta vs tors. theta energy: -45.000
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: 8, replica: 2
=====================================
Write number: 376
Temperature: 1.250000
Total energy: -546.316039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.316039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.704071 (E_RNA)
where:
Base-Base interactions energy: -401.550
where: short stacking energy: -158.267
Base-Backbone interact. energy: -0.603
local terms energy: -144.607575
where:
bonds (distance) C4'-P energy: -18.481
bonds (distance) P-C4' energy: -18.819
flat angles C4'-P-C4' energy: -33.561
flat angles P-C4'-P energy: -26.687
tors. eta vs tors. theta energy: -47.061
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 376
Temperature: 1.300000
Total energy: -537.085950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.085950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.573791 (E_RNA)
where:
Base-Base interactions energy: -393.277
where: short stacking energy: -159.240
Base-Backbone interact. energy: -0.003
local terms energy: -144.473900
where:
bonds (distance) C4'-P energy: -21.230
bonds (distance) P-C4' energy: -25.691
flat angles C4'-P-C4' energy: -31.526
flat angles P-C4'-P energy: -19.586
tors. eta vs tors. theta energy: -46.440
Dist. restrs. and SS energy: 0.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 376
Temperature: 1.350000
Total energy: -486.599562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.599562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.850420 (E_RNA)
where:
Base-Base interactions energy: -360.911
where: short stacking energy: -131.162
Base-Backbone interact. energy: -0.707
local terms energy: -125.232854
where:
bonds (distance) C4'-P energy: -16.960
bonds (distance) P-C4' energy: -22.533
flat angles C4'-P-C4' energy: -27.000
flat angles P-C4'-P energy: -18.713
tors. eta vs tors. theta energy: -40.027
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: 1, replica: 9
=====================================
Write number: 377
Temperature: 0.900000
Total energy: -589.655985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.655985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.820358 (E_RNA)
where:
Base-Base interactions energy: -427.240
where: short stacking energy: -175.612
Base-Backbone interact. energy: -0.049
local terms energy: -163.023204
where:
bonds (distance) C4'-P energy: -31.227
bonds (distance) P-C4' energy: -28.201
flat angles C4'-P-C4' energy: -33.238
flat angles P-C4'-P energy: -19.677
tors. eta vs tors. theta energy: -50.681
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 377
Temperature: 0.950000
Total energy: -573.897450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.897450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.925839 (E_RNA)
where:
Base-Base interactions energy: -421.010
where: short stacking energy: -168.709
Base-Backbone interact. energy: -0.126
local terms energy: -154.427317
where:
bonds (distance) C4'-P energy: -24.638
bonds (distance) P-C4' energy: -31.303
flat angles C4'-P-C4' energy: -30.322
flat angles P-C4'-P energy: -22.339
tors. eta vs tors. theta energy: -45.825
Dist. restrs. and SS energy: 0.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.638 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 377
Temperature: 1.000000
Total energy: -576.939883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.939883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.183260 (E_RNA)
where:
Base-Base interactions energy: -411.013
where: short stacking energy: -167.730
Base-Backbone interact. energy: -0.317
local terms energy: -165.853524
where:
bonds (distance) C4'-P energy: -28.108
bonds (distance) P-C4' energy: -29.366
flat angles C4'-P-C4' energy: -33.403
flat angles P-C4'-P energy: -25.628
tors. eta vs tors. theta energy: -49.350
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: 4, replica: 7
=====================================
Write number: 377
Temperature: 1.050000
Total energy: -577.301377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.301377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.395953 (E_RNA)
where:
Base-Base interactions energy: -419.890
where: short stacking energy: -169.600
Base-Backbone interact. energy: 0.028
local terms energy: -157.533537
where:
bonds (distance) C4'-P energy: -27.588
bonds (distance) P-C4' energy: -29.380
flat angles C4'-P-C4' energy: -32.066
flat angles P-C4'-P energy: -20.553
tors. eta vs tors. theta energy: -47.946
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 377
Temperature: 1.100000
Total energy: -560.710532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.710532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.002889 (E_RNA)
where:
Base-Base interactions energy: -417.564
where: short stacking energy: -166.067
Base-Backbone interact. energy: -0.518
local terms energy: -142.920666
where:
bonds (distance) C4'-P energy: -21.546
bonds (distance) P-C4' energy: -23.782
flat angles C4'-P-C4' energy: -30.782
flat angles P-C4'-P energy: -20.997
tors. eta vs tors. theta energy: -45.814
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: 3
=====================================
Write number: 377
Temperature: 1.150000
Total energy: -551.620827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.620827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.826151 (E_RNA)
where:
Base-Base interactions energy: -405.432
where: short stacking energy: -162.554
Base-Backbone interact. energy: -0.153
local terms energy: -146.241243
where:
bonds (distance) C4'-P energy: -22.689
bonds (distance) P-C4' energy: -27.324
flat angles C4'-P-C4' energy: -29.257
flat angles P-C4'-P energy: -20.708
tors. eta vs tors. theta energy: -46.262
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 377
Temperature: 1.200000
Total energy: -540.388729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.388729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.938114 (E_RNA)
where:
Base-Base interactions energy: -393.716
where: short stacking energy: -148.647
Base-Backbone interact. energy: -0.013
local terms energy: -147.208999
where:
bonds (distance) C4'-P energy: -25.308
bonds (distance) P-C4' energy: -27.155
flat angles C4'-P-C4' energy: -28.122
flat angles P-C4'-P energy: -22.896
tors. eta vs tors. theta energy: -43.727
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: 2
=====================================
Write number: 377
Temperature: 1.250000
Total energy: -524.463679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.463679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.159591 (E_RNA)
where:
Base-Base interactions energy: -390.399
where: short stacking energy: -149.884
Base-Backbone interact. energy: -0.017
local terms energy: -134.743490
where:
bonds (distance) C4'-P energy: -18.438
bonds (distance) P-C4' energy: -24.488
flat angles C4'-P-C4' energy: -31.149
flat angles P-C4'-P energy: -15.949
tors. eta vs tors. theta energy: -44.720
Dist. restrs. and SS energy: 0.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 377
Temperature: 1.300000
Total energy: -521.039323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.039323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.367542 (E_RNA)
where:
Base-Base interactions energy: -376.778
where: short stacking energy: -148.252
Base-Backbone interact. energy: -0.014
local terms energy: -144.715147
where:
bonds (distance) C4'-P energy: -32.071
bonds (distance) P-C4' energy: -23.292
flat angles C4'-P-C4' energy: -27.275
flat angles P-C4'-P energy: -21.250
tors. eta vs tors. theta energy: -40.827
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 377
Temperature: 1.350000
Total energy: -460.657109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.657109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.885854 (E_RNA)
where:
Base-Base interactions energy: -342.566
where: short stacking energy: -125.892
Base-Backbone interact. energy: 1.059
local terms energy: -122.378531
where:
bonds (distance) C4'-P energy: -26.089
bonds (distance) P-C4' energy: -22.730
flat angles C4'-P-C4' energy: -30.161
flat angles P-C4'-P energy: -10.805
tors. eta vs tors. theta energy: -32.594
Dist. restrs. and SS energy: 3.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 378
Temperature: 0.900000
Total energy: -593.837469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.837469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.155272 (E_RNA)
where:
Base-Base interactions energy: -427.615
where: short stacking energy: -169.286
Base-Backbone interact. energy: -0.089
local terms energy: -166.451808
where:
bonds (distance) C4'-P energy: -27.359
bonds (distance) P-C4' energy: -32.834
flat angles C4'-P-C4' energy: -32.039
flat angles P-C4'-P energy: -22.724
tors. eta vs tors. theta energy: -51.495
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: 2, replica: 6
=====================================
Write number: 378
Temperature: 0.950000
Total energy: -577.315451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.315451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.682245 (E_RNA)
where:
Base-Base interactions energy: -413.326
where: short stacking energy: -167.609
Base-Backbone interact. energy: -0.047
local terms energy: -164.309286
where:
bonds (distance) C4'-P energy: -30.027
bonds (distance) P-C4' energy: -30.619
flat angles C4'-P-C4' energy: -30.223
flat angles P-C4'-P energy: -26.192
tors. eta vs tors. theta energy: -47.248
Dist. restrs. and SS energy: 0.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 378
Temperature: 1.000000
Total energy: -574.090922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.090922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.311815 (E_RNA)
where:
Base-Base interactions energy: -419.258
where: short stacking energy: -165.609
Base-Backbone interact. energy: -0.683
local terms energy: -154.370266
where:
bonds (distance) C4'-P energy: -23.789
bonds (distance) P-C4' energy: -30.295
flat angles C4'-P-C4' energy: -30.807
flat angles P-C4'-P energy: -23.771
tors. eta vs tors. theta energy: -45.709
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 378
Temperature: 1.050000
Total energy: -573.725987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.725987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.244470 (E_RNA)
where:
Base-Base interactions energy: -413.503
where: short stacking energy: -168.705
Base-Backbone interact. energy: -0.284
local terms energy: -160.702346
where:
bonds (distance) C4'-P energy: -24.559
bonds (distance) P-C4' energy: -28.375
flat angles C4'-P-C4' energy: -32.431
flat angles P-C4'-P energy: -26.986
tors. eta vs tors. theta energy: -48.351
Dist. restrs. and SS energy: 0.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 378
Temperature: 1.100000
Total energy: -563.195306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.195306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.467596 (E_RNA)
where:
Base-Base interactions energy: -409.899
where: short stacking energy: -165.688
Base-Backbone interact. energy: -0.043
local terms energy: -153.525416
where:
bonds (distance) C4'-P energy: -23.617
bonds (distance) P-C4' energy: -24.451
flat angles C4'-P-C4' energy: -35.048
flat angles P-C4'-P energy: -26.236
tors. eta vs tors. theta energy: -44.175
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: 3
=====================================
Write number: 378
Temperature: 1.150000
Total energy: -536.822979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.822979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.324496 (E_RNA)
where:
Base-Base interactions energy: -398.200
where: short stacking energy: -160.087
Base-Backbone interact. energy: -0.030
local terms energy: -139.093990
where:
bonds (distance) C4'-P energy: -20.603
bonds (distance) P-C4' energy: -14.656
flat angles C4'-P-C4' energy: -31.777
flat angles P-C4'-P energy: -23.161
tors. eta vs tors. theta energy: -48.898
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: 7, replica: 1
=====================================
Write number: 378
Temperature: 1.200000
Total energy: -540.843374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.843374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.208987 (E_RNA)
where:
Base-Base interactions energy: -393.646
where: short stacking energy: -154.403
Base-Backbone interact. energy: -0.168
local terms energy: -147.395455
where:
bonds (distance) C4'-P energy: -23.262
bonds (distance) P-C4' energy: -27.036
flat angles C4'-P-C4' energy: -32.195
flat angles P-C4'-P energy: -22.766
tors. eta vs tors. theta energy: -42.136
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: 378
Temperature: 1.250000
Total energy: -519.705968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.705968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.518679 (E_RNA)
where:
Base-Base interactions energy: -380.625
where: short stacking energy: -146.307
Base-Backbone interact. energy: -0.009
local terms energy: -140.219858
where:
bonds (distance) C4'-P energy: -23.681
bonds (distance) P-C4' energy: -26.480
flat angles C4'-P-C4' energy: -29.070
flat angles P-C4'-P energy: -17.370
tors. eta vs tors. theta energy: -43.618
Dist. restrs. and SS energy: 0.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 378
Temperature: 1.300000
Total energy: -521.460130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.460130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.941750 (E_RNA)
where:
Base-Base interactions energy: -380.289
where: short stacking energy: -150.618
Base-Backbone interact. energy: -0.795
local terms energy: -140.857727
where:
bonds (distance) C4'-P energy: -23.209
bonds (distance) P-C4' energy: -26.460
flat angles C4'-P-C4' energy: -28.642
flat angles P-C4'-P energy: -17.588
tors. eta vs tors. theta energy: -44.958
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: 10
=====================================
Write number: 378
Temperature: 1.350000
Total energy: -465.172368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.172368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.615072 (E_RNA)
where:
Base-Base interactions energy: -341.954
where: short stacking energy: -129.941
Base-Backbone interact. energy: 1.316
local terms energy: -127.732613
where:
bonds (distance) C4'-P energy: -22.988
bonds (distance) P-C4' energy: -24.019
flat angles C4'-P-C4' energy: -25.134
flat angles P-C4'-P energy: -19.997
tors. eta vs tors. theta energy: -35.595
Dist. restrs. and SS energy: 1.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.756 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 379
Temperature: 0.900000
Total energy: -578.065162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.065162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.136554 (E_RNA)
where:
Base-Base interactions energy: -421.773
where: short stacking energy: -166.189
Base-Backbone interact. energy: -0.122
local terms energy: -156.241617
where:
bonds (distance) C4'-P energy: -31.141
bonds (distance) P-C4' energy: -31.479
flat angles C4'-P-C4' energy: -31.786
flat angles P-C4'-P energy: -14.888
tors. eta vs tors. theta energy: -46.948
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 379
Temperature: 0.950000
Total energy: -581.279956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.279956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.638876 (E_RNA)
where:
Base-Base interactions energy: -420.908
where: short stacking energy: -166.263
Base-Backbone interact. energy: -0.575
local terms energy: -160.156416
where:
bonds (distance) C4'-P energy: -27.159
bonds (distance) P-C4' energy: -26.439
flat angles C4'-P-C4' energy: -34.869
flat angles P-C4'-P energy: -23.636
tors. eta vs tors. theta energy: -48.052
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 379
Temperature: 1.000000
Total energy: -570.665707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.665707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.058722 (E_RNA)
where:
Base-Base interactions energy: -411.713
where: short stacking energy: -160.862
Base-Backbone interact. energy: -0.010
local terms energy: -160.271032
where:
bonds (distance) C4'-P energy: -28.122
bonds (distance) P-C4' energy: -31.802
flat angles C4'-P-C4' energy: -31.557
flat angles P-C4'-P energy: -23.192
tors. eta vs tors. theta energy: -45.597
Dist. restrs. and SS energy: 0.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.935 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 379
Temperature: 1.050000
Total energy: -572.930462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.930462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.686297 (E_RNA)
where:
Base-Base interactions energy: -412.703
where: short stacking energy: -171.042
Base-Backbone interact. energy: -0.001
local terms energy: -160.982521
where:
bonds (distance) C4'-P energy: -28.193
bonds (distance) P-C4' energy: -33.303
flat angles C4'-P-C4' energy: -31.186
flat angles P-C4'-P energy: -19.198
tors. eta vs tors. theta energy: -49.103
Dist. restrs. and SS energy: 0.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 379
Temperature: 1.100000
Total energy: -561.620633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.620633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.842266 (E_RNA)
where:
Base-Base interactions energy: -406.336
where: short stacking energy: -155.166
Base-Backbone interact. energy: -0.587
local terms energy: -154.918937
where:
bonds (distance) C4'-P energy: -24.458
bonds (distance) P-C4' energy: -31.144
flat angles C4'-P-C4' energy: -28.176
flat angles P-C4'-P energy: -24.909
tors. eta vs tors. theta energy: -46.232
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 379
Temperature: 1.150000
Total energy: -546.606460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.606460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.936652 (E_RNA)
where:
Base-Base interactions energy: -401.212
where: short stacking energy: -155.475
Base-Backbone interact. energy: -0.044
local terms energy: -145.679722
where:
bonds (distance) C4'-P energy: -27.755
bonds (distance) P-C4' energy: -22.328
flat angles C4'-P-C4' energy: -28.239
flat angles P-C4'-P energy: -20.417
tors. eta vs tors. theta energy: -46.941
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: 7, replica: 3
=====================================
Write number: 379
Temperature: 1.200000
Total energy: -540.818548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.818548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.009187 (E_RNA)
where:
Base-Base interactions energy: -388.318
where: short stacking energy: -151.662
Base-Backbone interact. energy: -0.002
local terms energy: -152.689077
where:
bonds (distance) C4'-P energy: -28.104
bonds (distance) P-C4' energy: -26.257
flat angles C4'-P-C4' energy: -28.689
flat angles P-C4'-P energy: -22.991
tors. eta vs tors. theta energy: -46.649
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: 8, replica: 5
=====================================
Write number: 379
Temperature: 1.250000
Total energy: -527.496685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.496685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.143598 (E_RNA)
where:
Base-Base interactions energy: -378.918
where: short stacking energy: -150.482
Base-Backbone interact. energy: -0.005
local terms energy: -149.220233
where:
bonds (distance) C4'-P energy: -29.619
bonds (distance) P-C4' energy: -28.351
flat angles C4'-P-C4' energy: -27.009
flat angles P-C4'-P energy: -21.170
tors. eta vs tors. theta energy: -43.071
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: 9, replica: 2
=====================================
Write number: 379
Temperature: 1.300000
Total energy: -529.288946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.288946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.855895 (E_RNA)
where:
Base-Base interactions energy: -379.911
where: short stacking energy: -156.878
Base-Backbone interact. energy: -0.027
local terms energy: -151.639035
where:
bonds (distance) C4'-P energy: -24.103
bonds (distance) P-C4' energy: -29.876
flat angles C4'-P-C4' energy: -28.401
flat angles P-C4'-P energy: -23.622
tors. eta vs tors. theta energy: -45.637
Dist. restrs. and SS energy: 0.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.720 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 379
Temperature: 1.350000
Total energy: -452.768834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.768834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.062693 (E_RNA)
where:
Base-Base interactions energy: -333.055
where: short stacking energy: -126.446
Base-Backbone interact. energy: -0.591
local terms energy: -120.416654
where:
bonds (distance) C4'-P energy: -29.160
bonds (distance) P-C4' energy: -23.398
flat angles C4'-P-C4' energy: -23.200
flat angles P-C4'-P energy: -14.187
tors. eta vs tors. theta energy: -30.471
Dist. restrs. and SS energy: 1.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 380
Temperature: 0.900000
Total energy: -583.031469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.031469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.366761 (E_RNA)
where:
Base-Base interactions energy: -426.426
where: short stacking energy: -176.683
Base-Backbone interact. energy: -0.744
local terms energy: -156.197008
where:
bonds (distance) C4'-P energy: -23.772
bonds (distance) P-C4' energy: -28.716
flat angles C4'-P-C4' energy: -31.786
flat angles P-C4'-P energy: -21.009
tors. eta vs tors. theta energy: -50.914
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: 2, replica: 9
=====================================
Write number: 380
Temperature: 0.950000
Total energy: -579.542138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.542138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.601470 (E_RNA)
where:
Base-Base interactions energy: -416.829
where: short stacking energy: -166.274
Base-Backbone interact. energy: -0.093
local terms energy: -163.585089
where:
bonds (distance) C4'-P energy: -26.814
bonds (distance) P-C4' energy: -32.988
flat angles C4'-P-C4' energy: -32.969
flat angles P-C4'-P energy: -24.786
tors. eta vs tors. theta energy: -46.028
Dist. restrs. and SS energy: 0.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.905 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 380
Temperature: 1.000000
Total energy: -590.858871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.858871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.078016 (E_RNA)
where:
Base-Base interactions energy: -426.799
where: short stacking energy: -173.000
Base-Backbone interact. energy: -1.210
local terms energy: -163.069666
where:
bonds (distance) C4'-P energy: -23.413
bonds (distance) P-C4' energy: -31.331
flat angles C4'-P-C4' energy: -32.463
flat angles P-C4'-P energy: -25.899
tors. eta vs tors. theta energy: -49.963
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 380
Temperature: 1.050000
Total energy: -560.612915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.612915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.082586 (E_RNA)
where:
Base-Base interactions energy: -411.400
where: short stacking energy: -165.594
Base-Backbone interact. energy: -0.122
local terms energy: -149.943198
where:
bonds (distance) C4'-P energy: -30.648
bonds (distance) P-C4' energy: -25.004
flat angles C4'-P-C4' energy: -28.559
flat angles P-C4'-P energy: -20.262
tors. eta vs tors. theta energy: -45.470
Dist. restrs. and SS energy: 0.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 380
Temperature: 1.100000
Total energy: -557.363275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.363275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.730482 (E_RNA)
where:
Base-Base interactions energy: -404.365
where: short stacking energy: -162.180
Base-Backbone interact. energy: -0.280
local terms energy: -154.574686
where:
bonds (distance) C4'-P energy: -27.369
bonds (distance) P-C4' energy: -28.095
flat angles C4'-P-C4' energy: -28.735
flat angles P-C4'-P energy: -23.978
tors. eta vs tors. theta energy: -46.398
Dist. restrs. and SS energy: 0.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.489 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 380
Temperature: 1.150000
Total energy: -543.900265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.900265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.412336 (E_RNA)
where:
Base-Base interactions energy: -398.285
where: short stacking energy: -163.593
Base-Backbone interact. energy: -0.290
local terms energy: -145.837532
where:
bonds (distance) C4'-P energy: -23.204
bonds (distance) P-C4' energy: -26.824
flat angles C4'-P-C4' energy: -32.681
flat angles P-C4'-P energy: -21.768
tors. eta vs tors. theta energy: -41.360
Dist. restrs. and SS energy: 0.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 380
Temperature: 1.200000
Total energy: -537.263348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.263348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.537322 (E_RNA)
where:
Base-Base interactions energy: -396.862
where: short stacking energy: -154.760
Base-Backbone interact. energy: -0.011
local terms energy: -145.074881
where:
bonds (distance) C4'-P energy: -23.309
bonds (distance) P-C4' energy: -25.786
flat angles C4'-P-C4' energy: -30.920
flat angles P-C4'-P energy: -20.005
tors. eta vs tors. theta energy: -45.055
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.411 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 380
Temperature: 1.250000
Total energy: -527.609673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.609673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.298438 (E_RNA)
where:
Base-Base interactions energy: -387.421
where: short stacking energy: -151.539
Base-Backbone interact. energy: -0.058
local terms energy: -140.977036
where:
bonds (distance) C4'-P energy: -21.237
bonds (distance) P-C4' energy: -26.211
flat angles C4'-P-C4' energy: -27.996
flat angles P-C4'-P energy: -21.188
tors. eta vs tors. theta energy: -44.346
Dist. restrs. and SS energy: 0.689 (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: 10
=====================================
Write number: 380
Temperature: 1.300000
Total energy: -450.091996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.091996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.216358 (E_RNA)
where:
Base-Base interactions energy: -343.716
where: short stacking energy: -129.680
Base-Backbone interact. energy: 1.205
local terms energy: -109.009544
where:
bonds (distance) C4'-P energy: -24.286
bonds (distance) P-C4' energy: -23.260
flat angles C4'-P-C4' energy: -15.937
flat angles P-C4'-P energy: -16.842
tors. eta vs tors. theta energy: -28.685
Dist. restrs. and SS energy: 1.124 (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: 380
Temperature: 1.350000
Total energy: -519.315280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.315280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.100824 (E_RNA)
where:
Base-Base interactions energy: -384.514
where: short stacking energy: -141.415
Base-Backbone interact. energy: -0.138
local terms energy: -136.349417
where:
bonds (distance) C4'-P energy: -23.908
bonds (distance) P-C4' energy: -18.046
flat angles C4'-P-C4' energy: -27.041
flat angles P-C4'-P energy: -25.804
tors. eta vs tors. theta energy: -41.549
Dist. restrs. and SS energy: 0.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.901 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 381
Temperature: 0.900000
Total energy: -588.676595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.676595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.800190 (E_RNA)
where:
Base-Base interactions energy: -430.719
where: short stacking energy: -176.025
Base-Backbone interact. energy: -0.042
local terms energy: -158.039157
where:
bonds (distance) C4'-P energy: -21.518
bonds (distance) P-C4' energy: -25.262
flat angles C4'-P-C4' energy: -33.640
flat angles P-C4'-P energy: -28.919
tors. eta vs tors. theta energy: -48.699
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: 381
Temperature: 0.950000
Total energy: -576.324120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.324120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.680593 (E_RNA)
where:
Base-Base interactions energy: -418.277
where: short stacking energy: -164.443
Base-Backbone interact. energy: -0.042
local terms energy: -158.361583
where:
bonds (distance) C4'-P energy: -27.712
bonds (distance) P-C4' energy: -28.157
flat angles C4'-P-C4' energy: -32.794
flat angles P-C4'-P energy: -24.660
tors. eta vs tors. theta energy: -45.039
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: 9
=====================================
Write number: 381
Temperature: 1.000000
Total energy: -582.604806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.604806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.912008 (E_RNA)
where:
Base-Base interactions energy: -420.658
where: short stacking energy: -164.042
Base-Backbone interact. energy: -0.012
local terms energy: -162.701370
where:
bonds (distance) C4'-P energy: -25.871
bonds (distance) P-C4' energy: -30.415
flat angles C4'-P-C4' energy: -33.318
flat angles P-C4'-P energy: -23.076
tors. eta vs tors. theta energy: -50.021
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 381
Temperature: 1.050000
Total energy: -585.059668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.059668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.372765 (E_RNA)
where:
Base-Base interactions energy: -419.267
where: short stacking energy: -169.442
Base-Backbone interact. energy: -0.036
local terms energy: -166.069653
where:
bonds (distance) C4'-P energy: -27.500
bonds (distance) P-C4' energy: -29.998
flat angles C4'-P-C4' energy: -34.958
flat angles P-C4'-P energy: -25.067
tors. eta vs tors. theta energy: -48.546
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 381
Temperature: 1.100000
Total energy: -548.147471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.147471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.734980 (E_RNA)
where:
Base-Base interactions energy: -401.654
where: short stacking energy: -157.500
Base-Backbone interact. energy: -0.001
local terms energy: -147.080022
where:
bonds (distance) C4'-P energy: -25.791
bonds (distance) P-C4' energy: -19.668
flat angles C4'-P-C4' energy: -31.079
flat angles P-C4'-P energy: -21.065
tors. eta vs tors. theta energy: -49.477
Dist. restrs. and SS energy: 0.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 381
Temperature: 1.150000
Total energy: -544.067224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.067224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.449750 (E_RNA)
where:
Base-Base interactions energy: -393.056
where: short stacking energy: -157.496
Base-Backbone interact. energy: -0.002
local terms energy: -151.390901
where:
bonds (distance) C4'-P energy: -22.271
bonds (distance) P-C4' energy: -31.240
flat angles C4'-P-C4' energy: -32.205
flat angles P-C4'-P energy: -21.235
tors. eta vs tors. theta energy: -44.440
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: 7, replica: 5
=====================================
Write number: 381
Temperature: 1.200000
Total energy: -545.417996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.417996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.585848 (E_RNA)
where:
Base-Base interactions energy: -402.153
where: short stacking energy: -157.763
Base-Backbone interact. energy: -0.002
local terms energy: -143.922311
where:
bonds (distance) C4'-P energy: -26.535
bonds (distance) P-C4' energy: -20.289
flat angles C4'-P-C4' energy: -26.543
flat angles P-C4'-P energy: -23.032
tors. eta vs tors. theta energy: -47.524
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 381
Temperature: 1.250000
Total energy: -522.959694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.959694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.225865 (E_RNA)
where:
Base-Base interactions energy: -395.044
where: short stacking energy: -154.255
Base-Backbone interact. energy: -0.532
local terms energy: -127.649547
where:
bonds (distance) C4'-P energy: -14.895
bonds (distance) P-C4' energy: -17.495
flat angles C4'-P-C4' energy: -27.911
flat angles P-C4'-P energy: -24.426
tors. eta vs tors. theta energy: -42.922
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: 9, replica: 10
=====================================
Write number: 381
Temperature: 1.300000
Total energy: -443.533976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.533976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.249830 (E_RNA)
where:
Base-Base interactions energy: -330.678
where: short stacking energy: -113.765
Base-Backbone interact. energy: 4.560
local terms energy: -118.132127
where:
bonds (distance) C4'-P energy: -14.382
bonds (distance) P-C4' energy: -28.310
flat angles C4'-P-C4' energy: -25.726
flat angles P-C4'-P energy: -18.281
tors. eta vs tors. theta energy: -31.433
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: 2
=====================================
Write number: 381
Temperature: 1.350000
Total energy: -503.911090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.911090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.159636 (E_RNA)
where:
Base-Base interactions energy: -374.737
where: short stacking energy: -144.556
Base-Backbone interact. energy: -0.257
local terms energy: -135.774198
where:
bonds (distance) C4'-P energy: -20.178
bonds (distance) P-C4' energy: -20.125
flat angles C4'-P-C4' energy: -30.965
flat angles P-C4'-P energy: -19.225
tors. eta vs tors. theta energy: -45.282
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 6.609 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 382
Temperature: 0.900000
Total energy: -579.573223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.573223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.000204 (E_RNA)
where:
Base-Base interactions energy: -419.020
where: short stacking energy: -165.614
Base-Backbone interact. energy: -0.000
local terms energy: -160.979413
where:
bonds (distance) C4'-P energy: -31.245
bonds (distance) P-C4' energy: -32.385
flat angles C4'-P-C4' energy: -28.815
flat angles P-C4'-P energy: -19.510
tors. eta vs tors. theta energy: -49.024
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: 4
=====================================
Write number: 382
Temperature: 0.950000
Total energy: -568.881274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.881274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.180360 (E_RNA)
where:
Base-Base interactions energy: -412.034
where: short stacking energy: -165.238
Base-Backbone interact. energy: -0.590
local terms energy: -156.556573
where:
bonds (distance) C4'-P energy: -28.972
bonds (distance) P-C4' energy: -28.052
flat angles C4'-P-C4' energy: -31.763
flat angles P-C4'-P energy: -20.729
tors. eta vs tors. theta energy: -47.042
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 382
Temperature: 1.000000
Total energy: -576.399725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.399725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.675294 (E_RNA)
where:
Base-Base interactions energy: -415.008
where: short stacking energy: -169.353
Base-Backbone interact. energy: -0.002
local terms energy: -161.665343
where:
bonds (distance) C4'-P energy: -27.542
bonds (distance) P-C4' energy: -30.530
flat angles C4'-P-C4' energy: -30.291
flat angles P-C4'-P energy: -26.581
tors. eta vs tors. theta energy: -46.722
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: 9
=====================================
Write number: 382
Temperature: 1.050000
Total energy: -574.107153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.107153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.117165 (E_RNA)
where:
Base-Base interactions energy: -410.985
where: short stacking energy: -164.321
Base-Backbone interact. energy: -0.547
local terms energy: -162.584791
where:
bonds (distance) C4'-P energy: -27.473
bonds (distance) P-C4' energy: -25.639
flat angles C4'-P-C4' energy: -34.246
flat angles P-C4'-P energy: -27.601
tors. eta vs tors. theta energy: -47.626
Dist. restrs. and SS energy: 0.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 382
Temperature: 1.100000
Total energy: -564.119753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.119753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.399919 (E_RNA)
where:
Base-Base interactions energy: -407.998
where: short stacking energy: -165.692
Base-Backbone interact. energy: -0.001
local terms energy: -156.401150
where:
bonds (distance) C4'-P energy: -30.034
bonds (distance) P-C4' energy: -26.416
flat angles C4'-P-C4' energy: -32.287
flat angles P-C4'-P energy: -17.907
tors. eta vs tors. theta energy: -49.757
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 382
Temperature: 1.150000
Total energy: -540.768747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.768747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.025085 (E_RNA)
where:
Base-Base interactions energy: -400.373
where: short stacking energy: -152.247
Base-Backbone interact. energy: -0.418
local terms energy: -140.234246
where:
bonds (distance) C4'-P energy: -25.515
bonds (distance) P-C4' energy: -28.873
flat angles C4'-P-C4' energy: -26.828
flat angles P-C4'-P energy: -14.024
tors. eta vs tors. theta energy: -44.994
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: 7, replica: 5
=====================================
Write number: 382
Temperature: 1.200000
Total energy: -557.271134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.271134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.619321 (E_RNA)
where:
Base-Base interactions energy: -401.809
where: short stacking energy: -157.421
Base-Backbone interact. energy: -0.048
local terms energy: -155.762592
where:
bonds (distance) C4'-P energy: -25.747
bonds (distance) P-C4' energy: -29.194
flat angles C4'-P-C4' energy: -29.823
flat angles P-C4'-P energy: -22.481
tors. eta vs tors. theta energy: -48.518
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 382
Temperature: 1.250000
Total energy: -512.183520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.183520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.344478 (E_RNA)
where:
Base-Base interactions energy: -388.370
where: short stacking energy: -150.858
Base-Backbone interact. energy: -0.075
local terms energy: -123.900152
where:
bonds (distance) C4'-P energy: -15.610
bonds (distance) P-C4' energy: -27.000
flat angles C4'-P-C4' energy: -23.919
flat angles P-C4'-P energy: -15.156
tors. eta vs tors. theta energy: -42.215
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: 2
=====================================
Write number: 382
Temperature: 1.300000
Total energy: -515.493601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.493601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.793835 (E_RNA)
where:
Base-Base interactions energy: -377.739
where: short stacking energy: -142.513
Base-Backbone interact. energy: -0.043
local terms energy: -138.011948
where:
bonds (distance) C4'-P energy: -20.352
bonds (distance) P-C4' energy: -25.843
flat angles C4'-P-C4' energy: -25.603
flat angles P-C4'-P energy: -20.464
tors. eta vs tors. theta energy: -45.750
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: 10, replica: 10
=====================================
Write number: 382
Temperature: 1.350000
Total energy: -416.423904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.423904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.734558 (E_RNA)
where:
Base-Base interactions energy: -307.133
where: short stacking energy: -111.664
Base-Backbone interact. energy: 0.384
local terms energy: -111.985852
where:
bonds (distance) C4'-P energy: -23.602
bonds (distance) P-C4' energy: -22.819
flat angles C4'-P-C4' energy: -27.971
flat angles P-C4'-P energy: -11.270
tors. eta vs tors. theta energy: -26.324
Dist. restrs. and SS energy: 2.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 383
Temperature: 0.900000
Total energy: -587.371700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.371700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.646957 (E_RNA)
where:
Base-Base interactions energy: -429.217
where: short stacking energy: -169.957
Base-Backbone interact. energy: -0.004
local terms energy: -158.426588
where:
bonds (distance) C4'-P energy: -20.943
bonds (distance) P-C4' energy: -28.412
flat angles C4'-P-C4' energy: -31.877
flat angles P-C4'-P energy: -25.851
tors. eta vs tors. theta energy: -51.343
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 383
Temperature: 0.950000
Total energy: -587.459587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.459587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.543688 (E_RNA)
where:
Base-Base interactions energy: -422.458
where: short stacking energy: -172.643
Base-Backbone interact. energy: -0.005
local terms energy: -165.080495
where:
bonds (distance) C4'-P energy: -24.260
bonds (distance) P-C4' energy: -32.666
flat angles C4'-P-C4' energy: -33.633
flat angles P-C4'-P energy: -22.679
tors. eta vs tors. theta energy: -51.843
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 383
Temperature: 1.000000
Total energy: -578.542712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.542712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.762052 (E_RNA)
where:
Base-Base interactions energy: -426.609
where: short stacking energy: -169.533
Base-Backbone interact. energy: -0.187
local terms energy: -151.965706
where:
bonds (distance) C4'-P energy: -25.312
bonds (distance) P-C4' energy: -23.047
flat angles C4'-P-C4' energy: -27.981
flat angles P-C4'-P energy: -24.825
tors. eta vs tors. theta energy: -50.801
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 383
Temperature: 1.050000
Total energy: -563.723877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.723877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.202976 (E_RNA)
where:
Base-Base interactions energy: -415.801
where: short stacking energy: -164.665
Base-Backbone interact. energy: -0.264
local terms energy: -148.137939
where:
bonds (distance) C4'-P energy: -22.866
bonds (distance) P-C4' energy: -26.738
flat angles C4'-P-C4' energy: -30.288
flat angles P-C4'-P energy: -20.324
tors. eta vs tors. theta energy: -47.922
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: 8
=====================================
Write number: 383
Temperature: 1.100000
Total energy: -560.603668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.603668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.070216 (E_RNA)
where:
Base-Base interactions energy: -405.746
where: short stacking energy: -168.318
Base-Backbone interact. energy: -0.021
local terms energy: -155.303613
where:
bonds (distance) C4'-P energy: -29.506
bonds (distance) P-C4' energy: -28.564
flat angles C4'-P-C4' energy: -29.780
flat angles P-C4'-P energy: -18.293
tors. eta vs tors. theta energy: -49.161
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: 5
=====================================
Write number: 383
Temperature: 1.150000
Total energy: -545.661742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.661742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.013414 (E_RNA)
where:
Base-Base interactions energy: -400.380
where: short stacking energy: -162.355
Base-Backbone interact. energy: -0.178
local terms energy: -145.455921
where:
bonds (distance) C4'-P energy: -25.159
bonds (distance) P-C4' energy: -22.333
flat angles C4'-P-C4' energy: -28.852
flat angles P-C4'-P energy: -21.005
tors. eta vs tors. theta energy: -48.107
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: 7, replica: 1
=====================================
Write number: 383
Temperature: 1.200000
Total energy: -541.784292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.784292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.983821 (E_RNA)
where:
Base-Base interactions energy: -404.437
where: short stacking energy: -160.323
Base-Backbone interact. energy: -0.215
local terms energy: -137.331954
where:
bonds (distance) C4'-P energy: -20.417
bonds (distance) P-C4' energy: -21.163
flat angles C4'-P-C4' energy: -32.325
flat angles P-C4'-P energy: -17.980
tors. eta vs tors. theta energy: -45.448
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 383
Temperature: 1.250000
Total energy: -531.547234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.547234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.231176 (E_RNA)
where:
Base-Base interactions energy: -393.596
where: short stacking energy: -155.557
Base-Backbone interact. energy: -0.624
local terms energy: -139.231777
where:
bonds (distance) C4'-P energy: -17.732
bonds (distance) P-C4' energy: -28.564
flat angles C4'-P-C4' energy: -30.123
flat angles P-C4'-P energy: -19.338
tors. eta vs tors. theta energy: -43.476
Dist. restrs. and SS energy: 0.684 (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: 383
Temperature: 1.300000
Total energy: -512.833660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.833660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.236595 (E_RNA)
where:
Base-Base interactions energy: -372.594
where: short stacking energy: -141.656
Base-Backbone interact. energy: -0.931
local terms energy: -139.711213
where:
bonds (distance) C4'-P energy: -19.100
bonds (distance) P-C4' energy: -30.070
flat angles C4'-P-C4' energy: -31.562
flat angles P-C4'-P energy: -19.959
tors. eta vs tors. theta energy: -39.020
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: 10
=====================================
Write number: 383
Temperature: 1.350000
Total energy: -459.036030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.036030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.054632 (E_RNA)
where:
Base-Base interactions energy: -335.453
where: short stacking energy: -127.695
Base-Backbone interact. energy: 0.453
local terms energy: -126.054171
where:
bonds (distance) C4'-P energy: -24.813
bonds (distance) P-C4' energy: -27.094
flat angles C4'-P-C4' energy: -27.803
flat angles P-C4'-P energy: -14.070
tors. eta vs tors. theta energy: -32.274
Dist. restrs. and SS energy: 2.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 384
Temperature: 0.900000
Total energy: -593.120716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.120716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.526613 (E_RNA)
where:
Base-Base interactions energy: -426.266
where: short stacking energy: -171.558
Base-Backbone interact. energy: -0.335
local terms energy: -166.925089
where:
bonds (distance) C4'-P energy: -28.429
bonds (distance) P-C4' energy: -33.063
flat angles C4'-P-C4' energy: -31.143
flat angles P-C4'-P energy: -24.464
tors. eta vs tors. theta energy: -49.826
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: 2, replica: 6
=====================================
Write number: 384
Temperature: 0.950000
Total energy: -596.271743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.271743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.419259 (E_RNA)
where:
Base-Base interactions energy: -432.854
where: short stacking energy: -177.519
Base-Backbone interact. energy: -0.163
local terms energy: -163.402381
where:
bonds (distance) C4'-P energy: -30.168
bonds (distance) P-C4' energy: -27.718
flat angles C4'-P-C4' energy: -31.950
flat angles P-C4'-P energy: -25.734
tors. eta vs tors. theta energy: -47.833
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: 9
=====================================
Write number: 384
Temperature: 1.000000
Total energy: -587.629957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.629957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.865431 (E_RNA)
where:
Base-Base interactions energy: -430.628
where: short stacking energy: -174.897
Base-Backbone interact. energy: -0.255
local terms energy: -156.981991
where:
bonds (distance) C4'-P energy: -29.460
bonds (distance) P-C4' energy: -24.574
flat angles C4'-P-C4' energy: -29.674
flat angles P-C4'-P energy: -23.115
tors. eta vs tors. theta energy: -50.159
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: 4
=====================================
Write number: 384
Temperature: 1.050000
Total energy: -567.680745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.680745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.731591 (E_RNA)
where:
Base-Base interactions energy: -416.993
where: short stacking energy: -167.010
Base-Backbone interact. energy: -0.027
local terms energy: -150.712344
where:
bonds (distance) C4'-P energy: -20.446
bonds (distance) P-C4' energy: -25.316
flat angles C4'-P-C4' energy: -34.635
flat angles P-C4'-P energy: -24.139
tors. eta vs tors. theta energy: -46.176
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: 5, replica: 5
=====================================
Write number: 384
Temperature: 1.100000
Total energy: -563.526304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.526304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.970749 (E_RNA)
where:
Base-Base interactions energy: -413.751
where: short stacking energy: -167.387
Base-Backbone interact. energy: -0.045
local terms energy: -151.125991
where:
bonds (distance) C4'-P energy: -22.254
bonds (distance) P-C4' energy: -31.604
flat angles C4'-P-C4' energy: -29.814
flat angles P-C4'-P energy: -17.244
tors. eta vs tors. theta energy: -50.209
Dist. restrs. and SS energy: 0.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.952 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 384
Temperature: 1.150000
Total energy: -555.809695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.809695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.175110 (E_RNA)
where:
Base-Base interactions energy: -408.323
where: short stacking energy: -159.943
Base-Backbone interact. energy: -0.102
local terms energy: -147.749396
where:
bonds (distance) C4'-P energy: -22.815
bonds (distance) P-C4' energy: -27.733
flat angles C4'-P-C4' energy: -27.917
flat angles P-C4'-P energy: -19.673
tors. eta vs tors. theta energy: -49.611
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: 3
=====================================
Write number: 384
Temperature: 1.200000
Total energy: -535.362746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.362746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.013662 (E_RNA)
where:
Base-Base interactions energy: -404.218
where: short stacking energy: -154.346
Base-Backbone interact. energy: -0.026
local terms energy: -131.770101
where:
bonds (distance) C4'-P energy: -15.071
bonds (distance) P-C4' energy: -27.539
flat angles C4'-P-C4' energy: -27.138
flat angles P-C4'-P energy: -16.599
tors. eta vs tors. theta energy: -45.423
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: 1
=====================================
Write number: 384
Temperature: 1.250000
Total energy: -536.323229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.323229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.540153 (E_RNA)
where:
Base-Base interactions energy: -398.065
where: short stacking energy: -148.212
Base-Backbone interact. energy: -0.326
local terms energy: -138.148875
where:
bonds (distance) C4'-P energy: -29.894
bonds (distance) P-C4' energy: -19.619
flat angles C4'-P-C4' energy: -22.691
flat angles P-C4'-P energy: -23.416
tors. eta vs tors. theta energy: -42.528
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: 9, replica: 2
=====================================
Write number: 384
Temperature: 1.300000
Total energy: -513.953595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.953595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.683526 (E_RNA)
where:
Base-Base interactions energy: -388.704
where: short stacking energy: -147.587
Base-Backbone interact. energy: -0.438
local terms energy: -126.031853
where:
bonds (distance) C4'-P energy: -14.432
bonds (distance) P-C4' energy: -23.308
flat angles C4'-P-C4' energy: -26.240
flat angles P-C4'-P energy: -21.106
tors. eta vs tors. theta energy: -40.946
Dist. restrs. and SS energy: 0.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 384
Temperature: 1.350000
Total energy: -460.082096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.082096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.806261 (E_RNA)
where:
Base-Base interactions energy: -349.769
where: short stacking energy: -131.965
Base-Backbone interact. energy: 2.273
local terms energy: -114.954591
where:
bonds (distance) C4'-P energy: -20.879
bonds (distance) P-C4' energy: -21.683
flat angles C4'-P-C4' energy: -19.842
flat angles P-C4'-P energy: -18.992
tors. eta vs tors. theta energy: -33.559
Dist. restrs. and SS energy: 1.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 385
Temperature: 0.900000
Total energy: -590.943204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.943204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.224367 (E_RNA)
where:
Base-Base interactions energy: -431.074
where: short stacking energy: -171.661
Base-Backbone interact. energy: -0.000
local terms energy: -160.289605
where:
bonds (distance) C4'-P energy: -26.624
bonds (distance) P-C4' energy: -24.697
flat angles C4'-P-C4' energy: -33.352
flat angles P-C4'-P energy: -25.623
tors. eta vs tors. theta energy: -49.993
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 385
Temperature: 0.950000
Total energy: -579.984000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.984000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.234419 (E_RNA)
where:
Base-Base interactions energy: -413.679
where: short stacking energy: -163.734
Base-Backbone interact. energy: -0.257
local terms energy: -166.298421
where:
bonds (distance) C4'-P energy: -28.922
bonds (distance) P-C4' energy: -33.515
flat angles C4'-P-C4' energy: -30.121
flat angles P-C4'-P energy: -25.944
tors. eta vs tors. theta energy: -47.796
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: 6
=====================================
Write number: 385
Temperature: 1.000000
Total energy: -581.124114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.124114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.246341 (E_RNA)
where:
Base-Base interactions energy: -421.365
where: short stacking energy: -165.324
Base-Backbone interact. energy: -0.331
local terms energy: -159.549805
where:
bonds (distance) C4'-P energy: -29.294
bonds (distance) P-C4' energy: -19.837
flat angles C4'-P-C4' energy: -34.906
flat angles P-C4'-P energy: -27.369
tors. eta vs tors. theta energy: -48.145
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: 5
=====================================
Write number: 385
Temperature: 1.050000
Total energy: -569.362684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.362684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.539340 (E_RNA)
where:
Base-Base interactions energy: -412.820
where: short stacking energy: -159.448
Base-Backbone interact. energy: -0.002
local terms energy: -156.719841
where:
bonds (distance) C4'-P energy: -25.341
bonds (distance) P-C4' energy: -28.249
flat angles C4'-P-C4' energy: -29.983
flat angles P-C4'-P energy: -24.269
tors. eta vs tors. theta energy: -48.878
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 385
Temperature: 1.100000
Total energy: -563.908462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.908462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.116839 (E_RNA)
where:
Base-Base interactions energy: -416.725
where: short stacking energy: -161.352
Base-Backbone interact. energy: -0.588
local terms energy: -146.804043
where:
bonds (distance) C4'-P energy: -22.863
bonds (distance) P-C4' energy: -30.686
flat angles C4'-P-C4' energy: -27.077
flat angles P-C4'-P energy: -20.629
tors. eta vs tors. theta energy: -45.548
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 385
Temperature: 1.150000
Total energy: -534.294120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.294120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.587731 (E_RNA)
where:
Base-Base interactions energy: -390.357
where: short stacking energy: -153.899
Base-Backbone interact. energy: -0.013
local terms energy: -144.217252
where:
bonds (distance) C4'-P energy: -25.510
bonds (distance) P-C4' energy: -27.583
flat angles C4'-P-C4' energy: -27.572
flat angles P-C4'-P energy: -16.548
tors. eta vs tors. theta energy: -47.003
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: 8
=====================================
Write number: 385
Temperature: 1.200000
Total energy: -554.074724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.074724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.156997 (E_RNA)
where:
Base-Base interactions energy: -404.911
where: short stacking energy: -162.728
Base-Backbone interact. energy: -0.000
local terms energy: -149.245505
where:
bonds (distance) C4'-P energy: -24.078
bonds (distance) P-C4' energy: -27.270
flat angles C4'-P-C4' energy: -30.121
flat angles P-C4'-P energy: -22.154
tors. eta vs tors. theta energy: -45.623
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: 8, replica: 2
=====================================
Write number: 385
Temperature: 1.250000
Total energy: -522.645924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.645924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.016772 (E_RNA)
where:
Base-Base interactions energy: -379.112
where: short stacking energy: -144.401
Base-Backbone interact. energy: -0.111
local terms energy: -143.793137
where:
bonds (distance) C4'-P energy: -19.567
bonds (distance) P-C4' energy: -26.709
flat angles C4'-P-C4' energy: -30.730
flat angles P-C4'-P energy: -21.133
tors. eta vs tors. theta energy: -45.653
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: 9, replica: 1
=====================================
Write number: 385
Temperature: 1.300000
Total energy: -532.495284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.495284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.675756 (E_RNA)
where:
Base-Base interactions energy: -390.493
where: short stacking energy: -147.263
Base-Backbone interact. energy: -0.078
local terms energy: -142.105260
where:
bonds (distance) C4'-P energy: -22.910
bonds (distance) P-C4' energy: -21.727
flat angles C4'-P-C4' energy: -32.265
flat angles P-C4'-P energy: -22.671
tors. eta vs tors. theta energy: -42.533
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: 10, replica: 10
=====================================
Write number: 385
Temperature: 1.350000
Total energy: -454.595562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.595562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.113609 (E_RNA)
where:
Base-Base interactions energy: -337.087
where: short stacking energy: -130.220
Base-Backbone interact. energy: -0.512
local terms energy: -118.616509
where:
bonds (distance) C4'-P energy: -17.798
bonds (distance) P-C4' energy: -28.821
flat angles C4'-P-C4' energy: -25.117
flat angles P-C4'-P energy: -11.110
tors. eta vs tors. theta energy: -35.771
Dist. restrs. and SS energy: 1.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 386
Temperature: 0.900000
Total energy: -594.109163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.109163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.439971 (E_RNA)
where:
Base-Base interactions energy: -426.747
where: short stacking energy: -173.978
Base-Backbone interact. energy: -0.506
local terms energy: -167.186650
where:
bonds (distance) C4'-P energy: -30.056
bonds (distance) P-C4' energy: -29.684
flat angles C4'-P-C4' energy: -33.093
flat angles P-C4'-P energy: -24.330
tors. eta vs tors. theta energy: -50.025
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: 2, replica: 9
=====================================
Write number: 386
Temperature: 0.950000
Total energy: -590.084747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.084747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.118846 (E_RNA)
where:
Base-Base interactions energy: -424.283
where: short stacking energy: -167.124
Base-Backbone interact. energy: -0.005
local terms energy: -167.130416
where:
bonds (distance) C4'-P energy: -29.914
bonds (distance) P-C4' energy: -30.638
flat angles C4'-P-C4' energy: -33.826
flat angles P-C4'-P energy: -23.185
tors. eta vs tors. theta energy: -49.569
Dist. restrs. and SS energy: 0.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.300 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 386
Temperature: 1.000000
Total energy: -588.440939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.440939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.604850 (E_RNA)
where:
Base-Base interactions energy: -425.691
where: short stacking energy: -170.817
Base-Backbone interact. energy: -0.003
local terms energy: -162.911186
where:
bonds (distance) C4'-P energy: -26.875
bonds (distance) P-C4' energy: -30.797
flat angles C4'-P-C4' energy: -33.746
flat angles P-C4'-P energy: -24.013
tors. eta vs tors. theta energy: -47.480
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 386
Temperature: 1.050000
Total energy: -570.752140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.752140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.926617 (E_RNA)
where:
Base-Base interactions energy: -417.587
where: short stacking energy: -165.405
Base-Backbone interact. energy: -0.046
local terms energy: -153.466518
where:
bonds (distance) C4'-P energy: -25.035
bonds (distance) P-C4' energy: -22.555
flat angles C4'-P-C4' energy: -33.548
flat angles P-C4'-P energy: -25.917
tors. eta vs tors. theta energy: -46.411
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 386
Temperature: 1.100000
Total energy: -543.858763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.858763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.167546 (E_RNA)
where:
Base-Base interactions energy: -396.279
where: short stacking energy: -154.863
Base-Backbone interact. energy: 0.949
local terms energy: -148.837515
where:
bonds (distance) C4'-P energy: -24.525
bonds (distance) P-C4' energy: -26.617
flat angles C4'-P-C4' energy: -26.741
flat angles P-C4'-P energy: -23.592
tors. eta vs tors. theta energy: -47.363
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 386
Temperature: 1.150000
Total energy: -563.731387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.731387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.232761 (E_RNA)
where:
Base-Base interactions energy: -403.730
where: short stacking energy: -159.667
Base-Backbone interact. energy: -0.001
local terms energy: -160.501844
where:
bonds (distance) C4'-P energy: -28.478
bonds (distance) P-C4' energy: -33.124
flat angles C4'-P-C4' energy: -28.663
flat angles P-C4'-P energy: -24.057
tors. eta vs tors. theta energy: -46.179
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: 2
=====================================
Write number: 386
Temperature: 1.200000
Total energy: -535.869435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.869435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.528034 (E_RNA)
where:
Base-Base interactions energy: -391.812
where: short stacking energy: -155.274
Base-Backbone interact. energy: -0.072
local terms energy: -146.468741
where:
bonds (distance) C4'-P energy: -25.270
bonds (distance) P-C4' energy: -23.660
flat angles C4'-P-C4' energy: -32.244
flat angles P-C4'-P energy: -18.931
tors. eta vs tors. theta energy: -46.363
Dist. restrs. and SS energy: 0.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.825 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 386
Temperature: 1.250000
Total energy: -519.921837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.921837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.172536 (E_RNA)
where:
Base-Base interactions energy: -372.944
where: short stacking energy: -147.646
Base-Backbone interact. energy: -0.016
local terms energy: -147.213189
where:
bonds (distance) C4'-P energy: -26.550
bonds (distance) P-C4' energy: -27.191
flat angles C4'-P-C4' energy: -31.234
flat angles P-C4'-P energy: -19.677
tors. eta vs tors. theta energy: -42.562
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: 1
=====================================
Write number: 386
Temperature: 1.300000
Total energy: -525.995046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.995046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.147432 (E_RNA)
where:
Base-Base interactions energy: -381.768
where: short stacking energy: -151.801
Base-Backbone interact. energy: -0.004
local terms energy: -144.375576
where:
bonds (distance) C4'-P energy: -24.693
bonds (distance) P-C4' energy: -24.015
flat angles C4'-P-C4' energy: -28.666
flat angles P-C4'-P energy: -20.942
tors. eta vs tors. theta energy: -46.059
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: 10, replica: 10
=====================================
Write number: 386
Temperature: 1.350000
Total energy: -456.267584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.267584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.678087 (E_RNA)
where:
Base-Base interactions energy: -334.606
where: short stacking energy: -125.096
Base-Backbone interact. energy: -0.400
local terms energy: -124.672205
where:
bonds (distance) C4'-P energy: -24.009
bonds (distance) P-C4' energy: -22.463
flat angles C4'-P-C4' energy: -28.978
flat angles P-C4'-P energy: -13.429
tors. eta vs tors. theta energy: -35.794
Dist. restrs. and SS energy: 3.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 387
Temperature: 0.900000
Total energy: -591.523468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.523468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.105688 (E_RNA)
where:
Base-Base interactions energy: -430.964
where: short stacking energy: -175.258
Base-Backbone interact. energy: -0.010
local terms energy: -162.230430
where:
bonds (distance) C4'-P energy: -28.728
bonds (distance) P-C4' energy: -26.722
flat angles C4'-P-C4' energy: -31.719
flat angles P-C4'-P energy: -23.950
tors. eta vs tors. theta energy: -51.111
Dist. restrs. and SS energy: 0.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.100 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 387
Temperature: 0.950000
Total energy: -582.490456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.490456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.664701 (E_RNA)
where:
Base-Base interactions energy: -429.974
where: short stacking energy: -174.749
Base-Backbone interact. energy: -0.003
local terms energy: -152.688312
where:
bonds (distance) C4'-P energy: -25.801
bonds (distance) P-C4' energy: -24.213
flat angles C4'-P-C4' energy: -32.661
flat angles P-C4'-P energy: -22.580
tors. eta vs tors. theta energy: -47.434
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: 3, replica: 9
=====================================
Write number: 387
Temperature: 1.000000
Total energy: -577.151423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.151423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.323197 (E_RNA)
where:
Base-Base interactions energy: -421.267
where: short stacking energy: -169.066
Base-Backbone interact. energy: -0.283
local terms energy: -155.773863
where:
bonds (distance) C4'-P energy: -28.834
bonds (distance) P-C4' energy: -29.414
flat angles C4'-P-C4' energy: -32.034
flat angles P-C4'-P energy: -13.478
tors. eta vs tors. theta energy: -52.013
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 387
Temperature: 1.050000
Total energy: -553.145737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.145737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.442497 (E_RNA)
where:
Base-Base interactions energy: -398.479
where: short stacking energy: -161.635
Base-Backbone interact. energy: -0.168
local terms energy: -154.795317
where:
bonds (distance) C4'-P energy: -21.848
bonds (distance) P-C4' energy: -26.986
flat angles C4'-P-C4' energy: -32.828
flat angles P-C4'-P energy: -26.670
tors. eta vs tors. theta energy: -46.463
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: 5, replica: 5
=====================================
Write number: 387
Temperature: 1.100000
Total energy: -572.261348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.261348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.735289 (E_RNA)
where:
Base-Base interactions energy: -409.665
where: short stacking energy: -161.129
Base-Backbone interact. energy: -0.420
local terms energy: -163.649040
where:
bonds (distance) C4'-P energy: -23.441
bonds (distance) P-C4' energy: -32.288
flat angles C4'-P-C4' energy: -34.262
flat angles P-C4'-P energy: -24.208
tors. eta vs tors. theta energy: -49.449
Dist. restrs. and SS energy: 0.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.998 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 387
Temperature: 1.150000
Total energy: -554.116196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.116196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.691665 (E_RNA)
where:
Base-Base interactions energy: -407.750
where: short stacking energy: -158.172
Base-Backbone interact. energy: -0.071
local terms energy: -146.892095
where:
bonds (distance) C4'-P energy: -27.345
bonds (distance) P-C4' energy: -25.839
flat angles C4'-P-C4' energy: -32.772
flat angles P-C4'-P energy: -17.005
tors. eta vs tors. theta energy: -43.930
Dist. restrs. and SS energy: 0.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 387
Temperature: 1.200000
Total energy: -546.396467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.396467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.612652 (E_RNA)
where:
Base-Base interactions energy: -385.634
where: short stacking energy: -151.465
Base-Backbone interact. energy: -0.010
local terms energy: -160.968280
where:
bonds (distance) C4'-P energy: -25.164
bonds (distance) P-C4' energy: -29.512
flat angles C4'-P-C4' energy: -30.258
flat angles P-C4'-P energy: -28.693
tors. eta vs tors. theta energy: -47.342
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 387
Temperature: 1.250000
Total energy: -529.799732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.799732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.705161 (E_RNA)
where:
Base-Base interactions energy: -391.251
where: short stacking energy: -151.424
Base-Backbone interact. energy: -0.009
local terms energy: -139.473702
where:
bonds (distance) C4'-P energy: -20.915
bonds (distance) P-C4' energy: -21.184
flat angles C4'-P-C4' energy: -32.844
flat angles P-C4'-P energy: -17.586
tors. eta vs tors. theta energy: -46.946
Dist. restrs. and SS energy: 0.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 387
Temperature: 1.300000
Total energy: -510.700591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.700591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.141970 (E_RNA)
where:
Base-Base interactions energy: -379.975
where: short stacking energy: -151.584
Base-Backbone interact. energy: -0.002
local terms energy: -131.164788
where:
bonds (distance) C4'-P energy: -23.227
bonds (distance) P-C4' energy: -21.061
flat angles C4'-P-C4' energy: -27.886
flat angles P-C4'-P energy: -17.117
tors. eta vs tors. theta energy: -41.874
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 387
Temperature: 1.350000
Total energy: -464.631221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.631221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.581368 (E_RNA)
where:
Base-Base interactions energy: -339.409
where: short stacking energy: -126.953
Base-Backbone interact. energy: -0.493
local terms energy: -128.939259
where:
bonds (distance) C4'-P energy: -28.253
bonds (distance) P-C4' energy: -21.404
flat angles C4'-P-C4' energy: -22.790
flat angles P-C4'-P energy: -21.749
tors. eta vs tors. theta energy: -34.742
Dist. restrs. and SS energy: 3.950 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 388
Temperature: 0.900000
Total energy: -583.289700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.289700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.388457 (E_RNA)
where:
Base-Base interactions energy: -421.969
where: short stacking energy: -164.928
Base-Backbone interact. energy: -0.297
local terms energy: -161.122080
where:
bonds (distance) C4'-P energy: -30.888
bonds (distance) P-C4' energy: -27.474
flat angles C4'-P-C4' energy: -32.014
flat angles P-C4'-P energy: -23.768
tors. eta vs tors. theta energy: -46.979
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 388
Temperature: 0.950000
Total energy: -583.431153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.431153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.726940 (E_RNA)
where:
Base-Base interactions energy: -417.708
where: short stacking energy: -166.689
Base-Backbone interact. energy: -0.082
local terms energy: -165.937034
where:
bonds (distance) C4'-P energy: -33.551
bonds (distance) P-C4' energy: -27.848
flat angles C4'-P-C4' energy: -32.912
flat angles P-C4'-P energy: -23.253
tors. eta vs tors. theta energy: -48.373
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: 3, replica: 3
=====================================
Write number: 388
Temperature: 1.000000
Total energy: -551.427112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.427112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.742039 (E_RNA)
where:
Base-Base interactions energy: -408.448
where: short stacking energy: -159.222
Base-Backbone interact. energy: -0.001
local terms energy: -143.293548
where:
bonds (distance) C4'-P energy: -25.808
bonds (distance) P-C4' energy: -24.100
flat angles C4'-P-C4' energy: -29.682
flat angles P-C4'-P energy: -21.439
tors. eta vs tors. theta energy: -42.265
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: 4, replica: 9
=====================================
Write number: 388
Temperature: 1.050000
Total energy: -585.141439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.141439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.339675 (E_RNA)
where:
Base-Base interactions energy: -422.898
where: short stacking energy: -169.668
Base-Backbone interact. energy: -0.003
local terms energy: -163.181385
where:
bonds (distance) C4'-P energy: -28.838
bonds (distance) P-C4' energy: -28.078
flat angles C4'-P-C4' energy: -32.982
flat angles P-C4'-P energy: -24.705
tors. eta vs tors. theta energy: -48.578
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.743 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 388
Temperature: 1.100000
Total energy: -560.398244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.398244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.814689 (E_RNA)
where:
Base-Base interactions energy: -403.162
where: short stacking energy: -163.496
Base-Backbone interact. energy: -0.316
local terms energy: -157.344645
where:
bonds (distance) C4'-P energy: -27.835
bonds (distance) P-C4' energy: -32.126
flat angles C4'-P-C4' energy: -29.986
flat angles P-C4'-P energy: -19.804
tors. eta vs tors. theta energy: -47.593
Dist. restrs. and SS energy: 0.416 (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: 388
Temperature: 1.150000
Total energy: -566.258536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.258536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.634959 (E_RNA)
where:
Base-Base interactions energy: -417.590
where: short stacking energy: -161.783
Base-Backbone interact. energy: -0.075
local terms energy: -148.969692
where:
bonds (distance) C4'-P energy: -27.220
bonds (distance) P-C4' energy: -23.374
flat angles C4'-P-C4' energy: -33.337
flat angles P-C4'-P energy: -17.929
tors. eta vs tors. theta energy: -47.110
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: 7, replica: 4
=====================================
Write number: 388
Temperature: 1.200000
Total energy: -541.337348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.337348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.141504 (E_RNA)
where:
Base-Base interactions energy: -408.989
where: short stacking energy: -160.265
Base-Backbone interact. energy: -0.006
local terms energy: -133.146396
where:
bonds (distance) C4'-P energy: -24.333
bonds (distance) P-C4' energy: -17.127
flat angles C4'-P-C4' energy: -29.139
flat angles P-C4'-P energy: -16.020
tors. eta vs tors. theta energy: -46.527
Dist. restrs. and SS energy: 0.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 388
Temperature: 1.250000
Total energy: -534.376063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.376063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.031502 (E_RNA)
where:
Base-Base interactions energy: -388.171
where: short stacking energy: -152.752
Base-Backbone interact. energy: -0.009
local terms energy: -146.851764
where:
bonds (distance) C4'-P energy: -26.090
bonds (distance) P-C4' energy: -27.188
flat angles C4'-P-C4' energy: -30.437
flat angles P-C4'-P energy: -18.768
tors. eta vs tors. theta energy: -44.369
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: 9, replica: 8
=====================================
Write number: 388
Temperature: 1.300000
Total energy: -516.156404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.156404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.430659 (E_RNA)
where:
Base-Base interactions energy: -381.425
where: short stacking energy: -141.067
Base-Backbone interact. energy: -0.484
local terms energy: -134.521473
where:
bonds (distance) C4'-P energy: -19.176
bonds (distance) P-C4' energy: -29.414
flat angles C4'-P-C4' energy: -26.973
flat angles P-C4'-P energy: -19.888
tors. eta vs tors. theta energy: -39.071
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 388
Temperature: 1.350000
Total energy: -463.210920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.210920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.837367 (E_RNA)
where:
Base-Base interactions energy: -356.249
where: short stacking energy: -132.963
Base-Backbone interact. energy: -0.449
local terms energy: -107.138859
where:
bonds (distance) C4'-P energy: -16.098
bonds (distance) P-C4' energy: -17.593
flat angles C4'-P-C4' energy: -25.016
flat angles P-C4'-P energy: -13.015
tors. eta vs tors. theta energy: -35.417
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: 1, replica: 7
=====================================
Write number: 389
Temperature: 0.900000
Total energy: -594.876812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.876812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.943700 (E_RNA)
where:
Base-Base interactions energy: -432.148
where: short stacking energy: -170.962
Base-Backbone interact. energy: -0.000
local terms energy: -162.795305
where:
bonds (distance) C4'-P energy: -25.529
bonds (distance) P-C4' energy: -25.967
flat angles C4'-P-C4' energy: -32.710
flat angles P-C4'-P energy: -26.825
tors. eta vs tors. theta energy: -51.763
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: 2, replica: 6
=====================================
Write number: 389
Temperature: 0.950000
Total energy: -574.387424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.387424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.454494 (E_RNA)
where:
Base-Base interactions energy: -416.284
where: short stacking energy: -163.580
Base-Backbone interact. energy: -0.078
local terms energy: -158.091926
where:
bonds (distance) C4'-P energy: -24.117
bonds (distance) P-C4' energy: -30.580
flat angles C4'-P-C4' energy: -32.990
flat angles P-C4'-P energy: -26.093
tors. eta vs tors. theta energy: -44.312
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 389
Temperature: 1.000000
Total energy: -557.638988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.638988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.034580 (E_RNA)
where:
Base-Base interactions energy: -408.124
where: short stacking energy: -159.542
Base-Backbone interact. energy: -0.224
local terms energy: -150.047970
where:
bonds (distance) C4'-P energy: -23.781
bonds (distance) P-C4' energy: -29.591
flat angles C4'-P-C4' energy: -30.106
flat angles P-C4'-P energy: -21.279
tors. eta vs tors. theta energy: -45.292
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 389
Temperature: 1.050000
Total energy: -562.910245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.910245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.114271 (E_RNA)
where:
Base-Base interactions energy: -411.418
where: short stacking energy: -166.855
Base-Backbone interact. energy: -0.004
local terms energy: -151.693130
where:
bonds (distance) C4'-P energy: -23.107
bonds (distance) P-C4' energy: -25.057
flat angles C4'-P-C4' energy: -32.965
flat angles P-C4'-P energy: -26.196
tors. eta vs tors. theta energy: -44.368
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 389
Temperature: 1.100000
Total energy: -555.641820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.641820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.915589 (E_RNA)
where:
Base-Base interactions energy: -411.155
where: short stacking energy: -165.828
Base-Backbone interact. energy: -0.042
local terms energy: -144.718936
where:
bonds (distance) C4'-P energy: -26.052
bonds (distance) P-C4' energy: -18.983
flat angles C4'-P-C4' energy: -26.058
flat angles P-C4'-P energy: -22.601
tors. eta vs tors. theta energy: -51.025
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: 6, replica: 4
=====================================
Write number: 389
Temperature: 1.150000
Total energy: -549.071081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.071081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.391339 (E_RNA)
where:
Base-Base interactions energy: -401.863
where: short stacking energy: -152.399
Base-Backbone interact. energy: -0.061
local terms energy: -147.717251
where:
bonds (distance) C4'-P energy: -29.456
bonds (distance) P-C4' energy: -26.621
flat angles C4'-P-C4' energy: -29.655
flat angles P-C4'-P energy: -18.592
tors. eta vs tors. theta energy: -43.393
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 389
Temperature: 1.200000
Total energy: -534.828525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.828525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.230981 (E_RNA)
where:
Base-Base interactions energy: -394.685
where: short stacking energy: -155.181
Base-Backbone interact. energy: -0.352
local terms energy: -141.051131
where:
bonds (distance) C4'-P energy: -24.046
bonds (distance) P-C4' energy: -25.361
flat angles C4'-P-C4' energy: -30.434
flat angles P-C4'-P energy: -17.816
tors. eta vs tors. theta energy: -43.393
Dist. restrs. and SS energy: 0.402 (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: 8
=====================================
Write number: 389
Temperature: 1.250000
Total energy: -530.339187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.339187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.451591 (E_RNA)
where:
Base-Base interactions energy: -395.865
where: short stacking energy: -148.502
Base-Backbone interact. energy: -0.187
local terms energy: -134.399998
where:
bonds (distance) C4'-P energy: -18.705
bonds (distance) P-C4' energy: -25.317
flat angles C4'-P-C4' energy: -26.444
flat angles P-C4'-P energy: -23.423
tors. eta vs tors. theta energy: -40.511
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: 9, replica: 1
=====================================
Write number: 389
Temperature: 1.300000
Total energy: -511.930372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.930372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.278637 (E_RNA)
where:
Base-Base interactions energy: -385.014
where: short stacking energy: -150.818
Base-Backbone interact. energy: -0.005
local terms energy: -127.259963
where:
bonds (distance) C4'-P energy: -6.081
bonds (distance) P-C4' energy: -23.392
flat angles C4'-P-C4' energy: -31.741
flat angles P-C4'-P energy: -24.891
tors. eta vs tors. theta energy: -41.155
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 389
Temperature: 1.350000
Total energy: -467.456433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.456433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.405066 (E_RNA)
where:
Base-Base interactions energy: -347.609
where: short stacking energy: -132.013
Base-Backbone interact. energy: -0.393
local terms energy: -120.402897
where:
bonds (distance) C4'-P energy: -24.161
bonds (distance) P-C4' energy: -15.817
flat angles C4'-P-C4' energy: -24.441
flat angles P-C4'-P energy: -17.112
tors. eta vs tors. theta energy: -38.871
Dist. restrs. and SS energy: 0.949 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 390
Temperature: 0.900000
Total energy: -589.601989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.601989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.630185 (E_RNA)
where:
Base-Base interactions energy: -426.430
where: short stacking energy: -173.094
Base-Backbone interact. energy: -0.256
local terms energy: -162.944201
where:
bonds (distance) C4'-P energy: -27.725
bonds (distance) P-C4' energy: -31.451
flat angles C4'-P-C4' energy: -33.516
flat angles P-C4'-P energy: -21.787
tors. eta vs tors. theta energy: -48.465
Dist. restrs. and SS energy: 0.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 390
Temperature: 0.950000
Total energy: -592.396077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.396077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.479894 (E_RNA)
where:
Base-Base interactions energy: -436.153
where: short stacking energy: -175.428
Base-Backbone interact. energy: -0.043
local terms energy: -156.284198
where:
bonds (distance) C4'-P energy: -29.021
bonds (distance) P-C4' energy: -21.138
flat angles C4'-P-C4' energy: -32.458
flat angles P-C4'-P energy: -21.609
tors. eta vs tors. theta energy: -52.057
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 390
Temperature: 1.000000
Total energy: -578.891958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.891958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.192448 (E_RNA)
where:
Base-Base interactions energy: -418.148
where: short stacking energy: -164.910
Base-Backbone interact. energy: -0.281
local terms energy: -160.764092
where:
bonds (distance) C4'-P energy: -26.272
bonds (distance) P-C4' energy: -25.146
flat angles C4'-P-C4' energy: -33.390
flat angles P-C4'-P energy: -27.790
tors. eta vs tors. theta energy: -48.166
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: 3
=====================================
Write number: 390
Temperature: 1.050000
Total energy: -554.519059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.519059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.962498 (E_RNA)
where:
Base-Base interactions energy: -412.106
where: short stacking energy: -166.929
Base-Backbone interact. energy: -0.044
local terms energy: -142.812601
where:
bonds (distance) C4'-P energy: -22.431
bonds (distance) P-C4' energy: -19.092
flat angles C4'-P-C4' energy: -32.008
flat angles P-C4'-P energy: -20.093
tors. eta vs tors. theta energy: -49.187
Dist. restrs. and SS energy: 0.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 390
Temperature: 1.100000
Total energy: -565.220945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.220945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.329885 (E_RNA)
where:
Base-Base interactions energy: -419.432
where: short stacking energy: -161.255
Base-Backbone interact. energy: -0.003
local terms energy: -145.967148
where:
bonds (distance) C4'-P energy: -24.827
bonds (distance) P-C4' energy: -27.651
flat angles C4'-P-C4' energy: -25.950
flat angles P-C4'-P energy: -21.028
tors. eta vs tors. theta energy: -46.512
Dist. restrs. and SS energy: 0.109 (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: 2
=====================================
Write number: 390
Temperature: 1.150000
Total energy: -543.324943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.324943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.408399 (E_RNA)
where:
Base-Base interactions energy: -409.438
where: short stacking energy: -158.922
Base-Backbone interact. energy: -0.013
local terms energy: -137.038992
where:
bonds (distance) C4'-P energy: -16.888
bonds (distance) P-C4' energy: -22.357
flat angles C4'-P-C4' energy: -28.135
flat angles P-C4'-P energy: -21.180
tors. eta vs tors. theta energy: -48.480
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.081 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 390
Temperature: 1.200000
Total energy: -552.459983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.459983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.594667 (E_RNA)
where:
Base-Base interactions energy: -399.017
where: short stacking energy: -158.603
Base-Backbone interact. energy: -0.001
local terms energy: -153.725887
where:
bonds (distance) C4'-P energy: -25.395
bonds (distance) P-C4' energy: -29.835
flat angles C4'-P-C4' energy: -32.293
flat angles P-C4'-P energy: -19.895
tors. eta vs tors. theta energy: -46.307
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 390
Temperature: 1.250000
Total energy: -534.517555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.517555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.242943 (E_RNA)
where:
Base-Base interactions energy: -392.297
where: short stacking energy: -151.298
Base-Backbone interact. energy: -0.056
local terms energy: -142.890516
where:
bonds (distance) C4'-P energy: -17.231
bonds (distance) P-C4' energy: -25.277
flat angles C4'-P-C4' energy: -34.711
flat angles P-C4'-P energy: -18.370
tors. eta vs tors. theta energy: -47.302
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: 9, replica: 1
=====================================
Write number: 390
Temperature: 1.300000
Total energy: -524.061763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.061763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.211350 (E_RNA)
where:
Base-Base interactions energy: -396.739
where: short stacking energy: -151.268
Base-Backbone interact. energy: -0.020
local terms energy: -127.452533
where:
bonds (distance) C4'-P energy: -16.523
bonds (distance) P-C4' energy: -25.281
flat angles C4'-P-C4' energy: -26.767
flat angles P-C4'-P energy: -17.185
tors. eta vs tors. theta energy: -41.697
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: 10, replica: 10
=====================================
Write number: 390
Temperature: 1.350000
Total energy: -464.327393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.327393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.695462 (E_RNA)
where:
Base-Base interactions energy: -350.077
where: short stacking energy: -130.458
Base-Backbone interact. energy: 4.787
local terms energy: -119.405458
where:
bonds (distance) C4'-P energy: -16.770
bonds (distance) P-C4' energy: -22.046
flat angles C4'-P-C4' energy: -25.350
flat angles P-C4'-P energy: -21.032
tors. eta vs tors. theta energy: -34.207
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: 1, replica: 6
=====================================
Write number: 391
Temperature: 0.900000
Total energy: -579.705542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.705542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.999976 (E_RNA)
where:
Base-Base interactions energy: -418.222
where: short stacking energy: -165.338
Base-Backbone interact. energy: -0.233
local terms energy: -161.545005
where:
bonds (distance) C4'-P energy: -24.038
bonds (distance) P-C4' energy: -32.152
flat angles C4'-P-C4' energy: -34.776
flat angles P-C4'-P energy: -23.625
tors. eta vs tors. theta energy: -46.954
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: 7
=====================================
Write number: 391
Temperature: 0.950000
Total energy: -583.238788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.238788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.344988 (E_RNA)
where:
Base-Base interactions energy: -421.628
where: short stacking energy: -165.441
Base-Backbone interact. energy: -0.290
local terms energy: -161.426642
where:
bonds (distance) C4'-P energy: -28.297
bonds (distance) P-C4' energy: -27.884
flat angles C4'-P-C4' energy: -31.211
flat angles P-C4'-P energy: -23.833
tors. eta vs tors. theta energy: -50.202
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 391
Temperature: 1.000000
Total energy: -584.502903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.502903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.594485 (E_RNA)
where:
Base-Base interactions energy: -416.905
where: short stacking energy: -168.574
Base-Backbone interact. energy: -0.001
local terms energy: -167.805834
where:
bonds (distance) C4'-P energy: -26.426
bonds (distance) P-C4' energy: -29.978
flat angles C4'-P-C4' energy: -33.200
flat angles P-C4'-P energy: -26.833
tors. eta vs tors. theta energy: -51.369
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 391
Temperature: 1.050000
Total energy: -572.982730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.982730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.187224 (E_RNA)
where:
Base-Base interactions energy: -415.628
where: short stacking energy: -175.742
Base-Backbone interact. energy: -0.004
local terms energy: -157.556065
where:
bonds (distance) C4'-P energy: -26.491
bonds (distance) P-C4' energy: -30.182
flat angles C4'-P-C4' energy: -29.139
flat angles P-C4'-P energy: -23.540
tors. eta vs tors. theta energy: -48.204
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 391
Temperature: 1.100000
Total energy: -536.734725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.734725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.118751 (E_RNA)
where:
Base-Base interactions energy: -396.759
where: short stacking energy: -151.504
Base-Backbone interact. energy: -0.005
local terms energy: -140.354928
where:
bonds (distance) C4'-P energy: -24.348
bonds (distance) P-C4' energy: -29.096
flat angles C4'-P-C4' energy: -24.838
flat angles P-C4'-P energy: -17.572
tors. eta vs tors. theta energy: -44.502
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 391
Temperature: 1.150000
Total energy: -544.033093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.033093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.169433 (E_RNA)
where:
Base-Base interactions energy: -401.639
where: short stacking energy: -160.129
Base-Backbone interact. energy: -0.002
local terms energy: -142.528668
where:
bonds (distance) C4'-P energy: -22.231
bonds (distance) P-C4' energy: -22.971
flat angles C4'-P-C4' energy: -29.786
flat angles P-C4'-P energy: -18.617
tors. eta vs tors. theta energy: -48.924
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: 7, replica: 2
=====================================
Write number: 391
Temperature: 1.200000
Total energy: -551.096922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.096922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.757288 (E_RNA)
where:
Base-Base interactions energy: -400.958
where: short stacking energy: -162.917
Base-Backbone interact. energy: -0.004
local terms energy: -151.936191
where:
bonds (distance) C4'-P energy: -23.373
bonds (distance) P-C4' energy: -20.614
flat angles C4'-P-C4' energy: -33.939
flat angles P-C4'-P energy: -22.842
tors. eta vs tors. theta energy: -51.168
Dist. restrs. and SS energy: 0.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.141 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 391
Temperature: 1.250000
Total energy: -526.744640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.744640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.041939 (E_RNA)
where:
Base-Base interactions energy: -392.862
where: short stacking energy: -149.912
Base-Backbone interact. energy: -0.479
local terms energy: -133.701088
where:
bonds (distance) C4'-P energy: -23.796
bonds (distance) P-C4' energy: -16.253
flat angles C4'-P-C4' energy: -32.385
flat angles P-C4'-P energy: -19.651
tors. eta vs tors. theta energy: -41.616
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: 8
=====================================
Write number: 391
Temperature: 1.300000
Total energy: -506.909561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.909561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.141173 (E_RNA)
where:
Base-Base interactions energy: -378.774
where: short stacking energy: -146.378
Base-Backbone interact. energy: -0.021
local terms energy: -128.346271
where:
bonds (distance) C4'-P energy: -17.669
bonds (distance) P-C4' energy: -23.996
flat angles C4'-P-C4' energy: -28.378
flat angles P-C4'-P energy: -14.569
tors. eta vs tors. theta energy: -43.735
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: 10
=====================================
Write number: 391
Temperature: 1.350000
Total energy: -464.063504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.063504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.060289 (E_RNA)
where:
Base-Base interactions energy: -328.427
where: short stacking energy: -125.873
Base-Backbone interact. energy: 2.195
local terms energy: -139.829276
where:
bonds (distance) C4'-P energy: -24.932
bonds (distance) P-C4' energy: -31.329
flat angles C4'-P-C4' energy: -28.604
flat angles P-C4'-P energy: -19.289
tors. eta vs tors. theta energy: -35.675
Dist. restrs. and SS energy: 1.997 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 392
Temperature: 0.900000
Total energy: -595.309555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.309555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.620060 (E_RNA)
where:
Base-Base interactions energy: -433.392
where: short stacking energy: -177.495
Base-Backbone interact. energy: -0.125
local terms energy: -162.103481
where:
bonds (distance) C4'-P energy: -24.771
bonds (distance) P-C4' energy: -33.919
flat angles C4'-P-C4' energy: -31.661
flat angles P-C4'-P energy: -21.690
tors. eta vs tors. theta energy: -50.063
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 392
Temperature: 0.950000
Total energy: -579.754931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.754931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.937901 (E_RNA)
where:
Base-Base interactions energy: -421.487
where: short stacking energy: -168.155
Base-Backbone interact. energy: -0.002
local terms energy: -158.449135
where:
bonds (distance) C4'-P energy: -24.235
bonds (distance) P-C4' energy: -26.312
flat angles C4'-P-C4' energy: -33.255
flat angles P-C4'-P energy: -24.849
tors. eta vs tors. theta energy: -49.798
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: 4
=====================================
Write number: 392
Temperature: 1.000000
Total energy: -572.327042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.327042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.421075 (E_RNA)
where:
Base-Base interactions energy: -416.169
where: short stacking energy: -162.598
Base-Backbone interact. energy: -0.787
local terms energy: -155.464853
where:
bonds (distance) C4'-P energy: -26.161
bonds (distance) P-C4' energy: -29.554
flat angles C4'-P-C4' energy: -29.764
flat angles P-C4'-P energy: -24.384
tors. eta vs tors. theta energy: -45.603
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 392
Temperature: 1.050000
Total energy: -569.566968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.566968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.221958 (E_RNA)
where:
Base-Base interactions energy: -412.169
where: short stacking energy: -170.477
Base-Backbone interact. energy: -0.712
local terms energy: -158.060487
where:
bonds (distance) C4'-P energy: -31.418
bonds (distance) P-C4' energy: -24.732
flat angles C4'-P-C4' energy: -32.688
flat angles P-C4'-P energy: -22.119
tors. eta vs tors. theta energy: -47.104
Dist. restrs. and SS energy: 0.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.719 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 392
Temperature: 1.100000
Total energy: -547.486329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.486329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.634890 (E_RNA)
where:
Base-Base interactions energy: -406.253
where: short stacking energy: -152.741
Base-Backbone interact. energy: -0.158
local terms energy: -141.223702
where:
bonds (distance) C4'-P energy: -25.764
bonds (distance) P-C4' energy: -23.247
flat angles C4'-P-C4' energy: -28.165
flat angles P-C4'-P energy: -20.891
tors. eta vs tors. theta energy: -43.156
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: 3
=====================================
Write number: 392
Temperature: 1.150000
Total energy: -528.975893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.975893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.682536 (E_RNA)
where:
Base-Base interactions energy: -395.395
where: short stacking energy: -153.166
Base-Backbone interact. energy: -0.123
local terms energy: -134.165257
where:
bonds (distance) C4'-P energy: -24.723
bonds (distance) P-C4' energy: -14.959
flat angles C4'-P-C4' energy: -32.219
flat angles P-C4'-P energy: -20.571
tors. eta vs tors. theta energy: -41.693
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: 7, replica: 2
=====================================
Write number: 392
Temperature: 1.200000
Total energy: -531.032222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.032222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.139454 (E_RNA)
where:
Base-Base interactions energy: -399.875
where: short stacking energy: -156.439
Base-Backbone interact. energy: -0.239
local terms energy: -131.025599
where:
bonds (distance) C4'-P energy: -9.968
bonds (distance) P-C4' energy: -23.776
flat angles C4'-P-C4' energy: -29.773
flat angles P-C4'-P energy: -22.103
tors. eta vs tors. theta energy: -45.406
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: 8, replica: 1
=====================================
Write number: 392
Temperature: 1.250000
Total energy: -539.077752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.077752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.455694 (E_RNA)
where:
Base-Base interactions energy: -403.233
where: short stacking energy: -160.166
Base-Backbone interact. energy: -0.569
local terms energy: -135.653981
where:
bonds (distance) C4'-P energy: -15.443
bonds (distance) P-C4' energy: -23.454
flat angles C4'-P-C4' energy: -30.351
flat angles P-C4'-P energy: -20.306
tors. eta vs tors. theta energy: -46.100
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 392
Temperature: 1.300000
Total energy: -521.619732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.619732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.189613 (E_RNA)
where:
Base-Base interactions energy: -377.385
where: short stacking energy: -146.561
Base-Backbone interact. energy: -0.231
local terms energy: -145.613829
where:
bonds (distance) C4'-P energy: -29.530
bonds (distance) P-C4' energy: -28.497
flat angles C4'-P-C4' energy: -32.684
flat angles P-C4'-P energy: -14.313
tors. eta vs tors. theta energy: -40.590
Dist. restrs. and SS energy: 0.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.040 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 392
Temperature: 1.350000
Total energy: -459.593051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.593051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.326165 (E_RNA)
where:
Base-Base interactions energy: -340.382
where: short stacking energy: -127.615
Base-Backbone interact. energy: -0.234
local terms energy: -121.113383
where:
bonds (distance) C4'-P energy: -21.116
bonds (distance) P-C4' energy: -19.801
flat angles C4'-P-C4' energy: -23.982
flat angles P-C4'-P energy: -22.671
tors. eta vs tors. theta energy: -33.543
Dist. restrs. and SS energy: 1.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 393
Temperature: 0.900000
Total energy: -590.692899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.692899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.802071 (E_RNA)
where:
Base-Base interactions energy: -429.687
where: short stacking energy: -174.919
Base-Backbone interact. energy: -0.022
local terms energy: -161.092357
where:
bonds (distance) C4'-P energy: -30.218
bonds (distance) P-C4' energy: -27.196
flat angles C4'-P-C4' energy: -32.056
flat angles P-C4'-P energy: -23.320
tors. eta vs tors. theta energy: -48.303
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: 6
=====================================
Write number: 393
Temperature: 0.950000
Total energy: -581.424679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.424679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.783195 (E_RNA)
where:
Base-Base interactions energy: -420.723
where: short stacking energy: -166.608
Base-Backbone interact. energy: -0.001
local terms energy: -161.058739
where:
bonds (distance) C4'-P energy: -29.594
bonds (distance) P-C4' energy: -31.947
flat angles C4'-P-C4' energy: -31.650
flat angles P-C4'-P energy: -21.986
tors. eta vs tors. theta energy: -45.882
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 393
Temperature: 1.000000
Total energy: -582.417381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.417381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.510021 (E_RNA)
where:
Base-Base interactions energy: -421.330
where: short stacking energy: -173.574
Base-Backbone interact. energy: -0.259
local terms energy: -160.921664
where:
bonds (distance) C4'-P energy: -26.795
bonds (distance) P-C4' energy: -31.837
flat angles C4'-P-C4' energy: -30.272
flat angles P-C4'-P energy: -23.785
tors. eta vs tors. theta energy: -48.232
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: 9
=====================================
Write number: 393
Temperature: 1.050000
Total energy: -565.524933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.524933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.770505 (E_RNA)
where:
Base-Base interactions energy: -411.233
where: short stacking energy: -158.116
Base-Backbone interact. energy: -0.093
local terms energy: -154.444491
where:
bonds (distance) C4'-P energy: -20.559
bonds (distance) P-C4' energy: -27.124
flat angles C4'-P-C4' energy: -33.847
flat angles P-C4'-P energy: -27.392
tors. eta vs tors. theta energy: -45.523
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: 5, replica: 5
=====================================
Write number: 393
Temperature: 1.100000
Total energy: -565.218429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.218429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.639096 (E_RNA)
where:
Base-Base interactions energy: -404.539
where: short stacking energy: -154.491
Base-Backbone interact. energy: 0.194
local terms energy: -161.293469
where:
bonds (distance) C4'-P energy: -28.870
bonds (distance) P-C4' energy: -28.794
flat angles C4'-P-C4' energy: -33.200
flat angles P-C4'-P energy: -22.731
tors. eta vs tors. theta energy: -47.697
Dist. restrs. and SS energy: 0.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 393
Temperature: 1.150000
Total energy: -537.552588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.552588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.661148 (E_RNA)
where:
Base-Base interactions energy: -401.106
where: short stacking energy: -162.187
Base-Backbone interact. energy: -0.076
local terms energy: -137.920413
where:
bonds (distance) C4'-P energy: -23.125
bonds (distance) P-C4' energy: -28.711
flat angles C4'-P-C4' energy: -27.689
flat angles P-C4'-P energy: -18.838
tors. eta vs tors. theta energy: -39.558
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.442 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 393
Temperature: 1.200000
Total energy: -548.280022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.280022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.448861 (E_RNA)
where:
Base-Base interactions energy: -400.969
where: short stacking energy: -157.897
Base-Backbone interact. energy: -0.008
local terms energy: -147.471615
where:
bonds (distance) C4'-P energy: -16.405
bonds (distance) P-C4' energy: -30.097
flat angles C4'-P-C4' energy: -28.126
flat angles P-C4'-P energy: -25.163
tors. eta vs tors. theta energy: -47.681
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 393
Temperature: 1.250000
Total energy: -542.770408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.770408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.170794 (E_RNA)
where:
Base-Base interactions energy: -406.480
where: short stacking energy: -161.900
Base-Backbone interact. energy: -0.112
local terms energy: -136.578425
where:
bonds (distance) C4'-P energy: -19.617
bonds (distance) P-C4' energy: -27.720
flat angles C4'-P-C4' energy: -27.181
flat angles P-C4'-P energy: -12.684
tors. eta vs tors. theta energy: -49.376
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: 9, replica: 1
=====================================
Write number: 393
Temperature: 1.300000
Total energy: -520.549060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.549060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.814294 (E_RNA)
where:
Base-Base interactions energy: -377.682
where: short stacking energy: -140.455
Base-Backbone interact. energy: -0.005
local terms energy: -143.404187
where:
bonds (distance) C4'-P energy: -23.997
bonds (distance) P-C4' energy: -25.300
flat angles C4'-P-C4' energy: -30.191
flat angles P-C4'-P energy: -20.747
tors. eta vs tors. theta energy: -43.168
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 393
Temperature: 1.350000
Total energy: -455.096687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.096687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.756417 (E_RNA)
where:
Base-Base interactions energy: -339.309
where: short stacking energy: -131.348
Base-Backbone interact. energy: 0.757
local terms energy: -117.203820
where:
bonds (distance) C4'-P energy: -14.648
bonds (distance) P-C4' energy: -18.566
flat angles C4'-P-C4' energy: -25.520
flat angles P-C4'-P energy: -25.344
tors. eta vs tors. theta energy: -33.126
Dist. restrs. and SS energy: 0.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 394
Temperature: 0.900000
Total energy: -590.725325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.725325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.755473 (E_RNA)
where:
Base-Base interactions energy: -418.739
where: short stacking energy: -165.821
Base-Backbone interact. energy: -0.043
local terms energy: -171.973475
where:
bonds (distance) C4'-P energy: -29.463
bonds (distance) P-C4' energy: -30.965
flat angles C4'-P-C4' energy: -34.308
flat angles P-C4'-P energy: -27.811
tors. eta vs tors. theta energy: -49.427
Dist. restrs. and SS energy: 0.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 394
Temperature: 0.950000
Total energy: -586.805527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.805527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.140583 (E_RNA)
where:
Base-Base interactions energy: -425.756
where: short stacking energy: -178.426
Base-Backbone interact. energy: -0.125
local terms energy: -161.259415
where:
bonds (distance) C4'-P energy: -27.657
bonds (distance) P-C4' energy: -31.326
flat angles C4'-P-C4' energy: -31.785
flat angles P-C4'-P energy: -21.929
tors. eta vs tors. theta energy: -48.562
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: 4
=====================================
Write number: 394
Temperature: 1.000000
Total energy: -575.604844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.604844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.897379 (E_RNA)
where:
Base-Base interactions energy: -418.641
where: short stacking energy: -171.437
Base-Backbone interact. energy: -0.234
local terms energy: -157.022795
where:
bonds (distance) C4'-P energy: -28.341
bonds (distance) P-C4' energy: -26.114
flat angles C4'-P-C4' energy: -31.888
flat angles P-C4'-P energy: -22.391
tors. eta vs tors. theta energy: -48.288
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 394
Temperature: 1.050000
Total energy: -564.156383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.156383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.453638 (E_RNA)
where:
Base-Base interactions energy: -409.979
where: short stacking energy: -167.646
Base-Backbone interact. energy: -0.280
local terms energy: -154.194558
where:
bonds (distance) C4'-P energy: -22.188
bonds (distance) P-C4' energy: -26.849
flat angles C4'-P-C4' energy: -33.415
flat angles P-C4'-P energy: -22.721
tors. eta vs tors. theta energy: -49.022
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: 5, replica: 5
=====================================
Write number: 394
Temperature: 1.100000
Total energy: -559.622756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.622756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.676561 (E_RNA)
where:
Base-Base interactions energy: -404.228
where: short stacking energy: -159.929
Base-Backbone interact. energy: -0.300
local terms energy: -155.148465
where:
bonds (distance) C4'-P energy: -21.843
bonds (distance) P-C4' energy: -27.382
flat angles C4'-P-C4' energy: -35.076
flat angles P-C4'-P energy: -20.662
tors. eta vs tors. theta energy: -50.185
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 394
Temperature: 1.150000
Total energy: -530.618908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.618908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.818265 (E_RNA)
where:
Base-Base interactions energy: -398.917
where: short stacking energy: -156.578
Base-Backbone interact. energy: -0.010
local terms energy: -132.773878
where:
bonds (distance) C4'-P energy: -14.629
bonds (distance) P-C4' energy: -22.356
flat angles C4'-P-C4' energy: -28.582
flat angles P-C4'-P energy: -21.395
tors. eta vs tors. theta energy: -45.811
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.883 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 394
Temperature: 1.200000
Total energy: -545.537622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.537622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.079318 (E_RNA)
where:
Base-Base interactions energy: -394.702
where: short stacking energy: -156.990
Base-Backbone interact. energy: -0.577
local terms energy: -152.052896
where:
bonds (distance) C4'-P energy: -29.075
bonds (distance) P-C4' energy: -22.931
flat angles C4'-P-C4' energy: -30.473
flat angles P-C4'-P energy: -22.952
tors. eta vs tors. theta energy: -46.622
Dist. restrs. and SS energy: 0.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.252 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 394
Temperature: 1.250000
Total energy: -523.885009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.885009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.429793 (E_RNA)
where:
Base-Base interactions energy: -396.769
where: short stacking energy: -158.459
Base-Backbone interact. energy: -0.052
local terms energy: -127.608907
where:
bonds (distance) C4'-P energy: -20.107
bonds (distance) P-C4' energy: -19.611
flat angles C4'-P-C4' energy: -30.155
flat angles P-C4'-P energy: -11.173
tors. eta vs tors. theta energy: -46.563
Dist. restrs. and SS energy: 0.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 394
Temperature: 1.300000
Total energy: -522.146649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.146649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.732517 (E_RNA)
where:
Base-Base interactions energy: -381.903
where: short stacking energy: -148.922
Base-Backbone interact. energy: -0.222
local terms energy: -141.068889
where:
bonds (distance) C4'-P energy: -30.465
bonds (distance) P-C4' energy: -22.319
flat angles C4'-P-C4' energy: -29.655
flat angles P-C4'-P energy: -13.015
tors. eta vs tors. theta energy: -45.615
Dist. restrs. and SS energy: 0.586 (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: 10
=====================================
Write number: 394
Temperature: 1.350000
Total energy: -474.267058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.267058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.737047 (E_RNA)
where:
Base-Base interactions energy: -355.929
where: short stacking energy: -139.329
Base-Backbone interact. energy: -0.012
local terms energy: -119.796193
where:
bonds (distance) C4'-P energy: -19.436
bonds (distance) P-C4' energy: -16.684
flat angles C4'-P-C4' energy: -30.871
flat angles P-C4'-P energy: -18.689
tors. eta vs tors. theta energy: -34.117
Dist. restrs. and SS energy: 1.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 395
Temperature: 0.900000
Total energy: -579.834065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.834065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.020468 (E_RNA)
where:
Base-Base interactions energy: -424.384
where: short stacking energy: -171.649
Base-Backbone interact. energy: -0.006
local terms energy: -155.630734
where:
bonds (distance) C4'-P energy: -26.127
bonds (distance) P-C4' energy: -26.968
flat angles C4'-P-C4' energy: -31.331
flat angles P-C4'-P energy: -20.710
tors. eta vs tors. theta energy: -50.495
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 395
Temperature: 0.950000
Total energy: -584.834107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.834107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.265474 (E_RNA)
where:
Base-Base interactions energy: -423.597
where: short stacking energy: -172.937
Base-Backbone interact. energy: -0.615
local terms energy: -161.053474
where:
bonds (distance) C4'-P energy: -28.037
bonds (distance) P-C4' energy: -23.721
flat angles C4'-P-C4' energy: -33.627
flat angles P-C4'-P energy: -25.453
tors. eta vs tors. theta energy: -50.215
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 395
Temperature: 1.000000
Total energy: -578.681305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.681305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.858503 (E_RNA)
where:
Base-Base interactions energy: -422.690
where: short stacking energy: -164.082
Base-Backbone interact. energy: -0.001
local terms energy: -156.167327
where:
bonds (distance) C4'-P energy: -25.764
bonds (distance) P-C4' energy: -26.474
flat angles C4'-P-C4' energy: -34.944
flat angles P-C4'-P energy: -22.143
tors. eta vs tors. theta energy: -46.843
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: 5
=====================================
Write number: 395
Temperature: 1.050000
Total energy: -576.972719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.972719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.210858 (E_RNA)
where:
Base-Base interactions energy: -418.435
where: short stacking energy: -168.359
Base-Backbone interact. energy: -0.357
local terms energy: -158.418504
where:
bonds (distance) C4'-P energy: -29.630
bonds (distance) P-C4' energy: -24.724
flat angles C4'-P-C4' energy: -32.024
flat angles P-C4'-P energy: -23.794
tors. eta vs tors. theta energy: -48.247
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 395
Temperature: 1.100000
Total energy: -558.013978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.013978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.180337 (E_RNA)
where:
Base-Base interactions energy: -411.482
where: short stacking energy: -163.024
Base-Backbone interact. energy: -0.855
local terms energy: -145.843723
where:
bonds (distance) C4'-P energy: -22.262
bonds (distance) P-C4' energy: -22.291
flat angles C4'-P-C4' energy: -30.943
flat angles P-C4'-P energy: -26.084
tors. eta vs tors. theta energy: -44.264
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 395
Temperature: 1.150000
Total energy: -556.688368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.688368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.858741 (E_RNA)
where:
Base-Base interactions energy: -408.971
where: short stacking energy: -156.009
Base-Backbone interact. energy: -0.003
local terms energy: -147.884939
where:
bonds (distance) C4'-P energy: -30.911
bonds (distance) P-C4' energy: -24.097
flat angles C4'-P-C4' energy: -31.395
flat angles P-C4'-P energy: -14.821
tors. eta vs tors. theta energy: -46.660
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 395
Temperature: 1.200000
Total energy: -524.414125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.414125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.730883 (E_RNA)
where:
Base-Base interactions energy: -386.167
where: short stacking energy: -151.441
Base-Backbone interact. energy: -0.013
local terms energy: -139.369320
where:
bonds (distance) C4'-P energy: -24.268
bonds (distance) P-C4' energy: -23.513
flat angles C4'-P-C4' energy: -27.383
flat angles P-C4'-P energy: -19.887
tors. eta vs tors. theta energy: -44.318
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.819 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 395
Temperature: 1.250000
Total energy: -515.435248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.435248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.725244 (E_RNA)
where:
Base-Base interactions energy: -378.976
where: short stacking energy: -145.428
Base-Backbone interact. energy: -0.101
local terms energy: -136.647716
where:
bonds (distance) C4'-P energy: -28.340
bonds (distance) P-C4' energy: -21.291
flat angles C4'-P-C4' energy: -25.538
flat angles P-C4'-P energy: -19.491
tors. eta vs tors. theta energy: -41.988
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 395
Temperature: 1.300000
Total energy: -551.297192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.297192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.532895 (E_RNA)
where:
Base-Base interactions energy: -410.041
where: short stacking energy: -158.538
Base-Backbone interact. energy: -0.004
local terms energy: -141.487856
where:
bonds (distance) C4'-P energy: -29.698
bonds (distance) P-C4' energy: -24.154
flat angles C4'-P-C4' energy: -26.483
flat angles P-C4'-P energy: -15.032
tors. eta vs tors. theta energy: -46.120
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: 10, replica: 10
=====================================
Write number: 395
Temperature: 1.350000
Total energy: -460.932502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.932502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.738891 (E_RNA)
where:
Base-Base interactions energy: -346.450
where: short stacking energy: -130.950
Base-Backbone interact. energy: 0.052
local terms energy: -115.340421
where:
bonds (distance) C4'-P energy: -22.940
bonds (distance) P-C4' energy: -15.539
flat angles C4'-P-C4' energy: -26.974
flat angles P-C4'-P energy: -18.705
tors. eta vs tors. theta energy: -31.181
Dist. restrs. and SS energy: 0.806 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 396
Temperature: 0.900000
Total energy: -591.259127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.259127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.408317 (E_RNA)
where:
Base-Base interactions energy: -429.045
where: short stacking energy: -170.633
Base-Backbone interact. energy: -0.239
local terms energy: -162.373161
where:
bonds (distance) C4'-P energy: -25.183
bonds (distance) P-C4' energy: -29.007
flat angles C4'-P-C4' energy: -35.720
flat angles P-C4'-P energy: -24.299
tors. eta vs tors. theta energy: -48.164
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 396
Temperature: 0.950000
Total energy: -581.699413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.699413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.826311 (E_RNA)
where:
Base-Base interactions energy: -429.331
where: short stacking energy: -174.521
Base-Backbone interact. energy: -0.003
local terms energy: -152.492058
where:
bonds (distance) C4'-P energy: -27.014
bonds (distance) P-C4' energy: -24.011
flat angles C4'-P-C4' energy: -29.762
flat angles P-C4'-P energy: -22.273
tors. eta vs tors. theta energy: -49.431
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 396
Temperature: 1.000000
Total energy: -581.352348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.352348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.716614 (E_RNA)
where:
Base-Base interactions energy: -424.227
where: short stacking energy: -172.782
Base-Backbone interact. energy: -0.014
local terms energy: -157.474738
where:
bonds (distance) C4'-P energy: -26.218
bonds (distance) P-C4' energy: -25.808
flat angles C4'-P-C4' energy: -33.314
flat angles P-C4'-P energy: -22.160
tors. eta vs tors. theta energy: -49.975
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: 4, replica: 6
=====================================
Write number: 396
Temperature: 1.050000
Total energy: -565.774329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.774329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.019115 (E_RNA)
where:
Base-Base interactions energy: -407.450
where: short stacking energy: -159.439
Base-Backbone interact. energy: -0.042
local terms energy: -158.527633
where:
bonds (distance) C4'-P energy: -25.531
bonds (distance) P-C4' energy: -33.666
flat angles C4'-P-C4' energy: -28.196
flat angles P-C4'-P energy: -24.010
tors. eta vs tors. theta energy: -47.125
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 396
Temperature: 1.100000
Total energy: -560.141156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.141156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.306453 (E_RNA)
where:
Base-Base interactions energy: -407.888
where: short stacking energy: -163.162
Base-Backbone interact. energy: -0.282
local terms energy: -152.136408
where:
bonds (distance) C4'-P energy: -24.234
bonds (distance) P-C4' energy: -28.229
flat angles C4'-P-C4' energy: -29.207
flat angles P-C4'-P energy: -23.075
tors. eta vs tors. theta energy: -47.391
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: 6, replica: 9
=====================================
Write number: 396
Temperature: 1.150000
Total energy: -557.365751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.365751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.687643 (E_RNA)
where:
Base-Base interactions energy: -412.421
where: short stacking energy: -164.706
Base-Backbone interact. energy: -0.002
local terms energy: -145.264319
where:
bonds (distance) C4'-P energy: -18.145
bonds (distance) P-C4' energy: -28.239
flat angles C4'-P-C4' energy: -28.842
flat angles P-C4'-P energy: -20.659
tors. eta vs tors. theta energy: -49.379
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: 1
=====================================
Write number: 396
Temperature: 1.200000
Total energy: -545.422677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.422677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.722422 (E_RNA)
where:
Base-Base interactions energy: -399.038
where: short stacking energy: -158.492
Base-Backbone interact. energy: -0.001
local terms energy: -147.110468
where:
bonds (distance) C4'-P energy: -25.076
bonds (distance) P-C4' energy: -19.090
flat angles C4'-P-C4' energy: -34.953
flat angles P-C4'-P energy: -20.931
tors. eta vs tors. theta energy: -47.061
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 396
Temperature: 1.250000
Total energy: -527.804196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.804196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.107069 (E_RNA)
where:
Base-Base interactions energy: -386.758
where: short stacking energy: -149.648
Base-Backbone interact. energy: 2.625
local terms energy: -144.372905
where:
bonds (distance) C4'-P energy: -24.938
bonds (distance) P-C4' energy: -22.831
flat angles C4'-P-C4' energy: -30.159
flat angles P-C4'-P energy: -21.508
tors. eta vs tors. theta energy: -44.936
Dist. restrs. and SS energy: 0.303 (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: 8
=====================================
Write number: 396
Temperature: 1.300000
Total energy: -537.926439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.926439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.988764 (E_RNA)
where:
Base-Base interactions energy: -389.657
where: short stacking energy: -153.115
Base-Backbone interact. energy: -0.027
local terms energy: -148.305206
where:
bonds (distance) C4'-P energy: -22.439
bonds (distance) P-C4' energy: -29.527
flat angles C4'-P-C4' energy: -27.783
flat angles P-C4'-P energy: -19.472
tors. eta vs tors. theta energy: -49.084
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: 10, replica: 10
=====================================
Write number: 396
Temperature: 1.350000
Total energy: -478.461331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.461331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.116238 (E_RNA)
where:
Base-Base interactions energy: -355.323
where: short stacking energy: -133.602
Base-Backbone interact. energy: 0.048
local terms energy: -126.389378
where:
bonds (distance) C4'-P energy: -28.280
bonds (distance) P-C4' energy: -20.714
flat angles C4'-P-C4' energy: -27.766
flat angles P-C4'-P energy: -18.111
tors. eta vs tors. theta energy: -31.518
Dist. restrs. and SS energy: 2.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 397
Temperature: 0.900000
Total energy: -592.850718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.850718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.309985 (E_RNA)
where:
Base-Base interactions energy: -430.455
where: short stacking energy: -176.378
Base-Backbone interact. energy: -0.000
local terms energy: -163.064951
where:
bonds (distance) C4'-P energy: -23.429
bonds (distance) P-C4' energy: -32.724
flat angles C4'-P-C4' energy: -31.051
flat angles P-C4'-P energy: -28.370
tors. eta vs tors. theta energy: -47.491
Dist. restrs. and SS energy: 0.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 397
Temperature: 0.950000
Total energy: -599.152574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.152574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.555638 (E_RNA)
where:
Base-Base interactions energy: -431.620
where: short stacking energy: -177.690
Base-Backbone interact. energy: -0.239
local terms energy: -171.559326
where:
bonds (distance) C4'-P energy: -32.353
bonds (distance) P-C4' energy: -29.583
flat angles C4'-P-C4' energy: -34.538
flat angles P-C4'-P energy: -21.942
tors. eta vs tors. theta energy: -53.144
Dist. restrs. and SS energy: 0.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.863 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 397
Temperature: 1.000000
Total energy: -572.045162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.045162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.508855 (E_RNA)
where:
Base-Base interactions energy: -413.510
where: short stacking energy: -160.197
Base-Backbone interact. energy: -0.244
local terms energy: -158.754704
where:
bonds (distance) C4'-P energy: -22.641
bonds (distance) P-C4' energy: -29.821
flat angles C4'-P-C4' energy: -34.776
flat angles P-C4'-P energy: -26.448
tors. eta vs tors. theta energy: -45.069
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 397
Temperature: 1.050000
Total energy: -570.415544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.415544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.614679 (E_RNA)
where:
Base-Base interactions energy: -419.535
where: short stacking energy: -167.983
Base-Backbone interact. energy: -0.045
local terms energy: -151.035007
where:
bonds (distance) C4'-P energy: -26.638
bonds (distance) P-C4' energy: -22.866
flat angles C4'-P-C4' energy: -30.535
flat angles P-C4'-P energy: -23.838
tors. eta vs tors. theta energy: -47.159
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 397
Temperature: 1.100000
Total energy: -560.158902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.158902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.745942 (E_RNA)
where:
Base-Base interactions energy: -407.030
where: short stacking energy: -162.583
Base-Backbone interact. energy: -0.005
local terms energy: -153.711033
where:
bonds (distance) C4'-P energy: -21.382
bonds (distance) P-C4' energy: -26.355
flat angles C4'-P-C4' energy: -32.172
flat angles P-C4'-P energy: -26.307
tors. eta vs tors. theta energy: -47.494
Dist. restrs. and SS energy: 0.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 397
Temperature: 1.150000
Total energy: -557.227300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.227300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.570370 (E_RNA)
where:
Base-Base interactions energy: -414.307
where: short stacking energy: -166.759
Base-Backbone interact. energy: -0.479
local terms energy: -142.784573
where:
bonds (distance) C4'-P energy: -27.511
bonds (distance) P-C4' energy: -28.202
flat angles C4'-P-C4' energy: -27.436
flat angles P-C4'-P energy: -13.010
tors. eta vs tors. theta energy: -46.625
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 397
Temperature: 1.200000
Total energy: -545.447659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.447659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.061245 (E_RNA)
where:
Base-Base interactions energy: -396.374
where: short stacking energy: -158.763
Base-Backbone interact. energy: -0.047
local terms energy: -149.640013
where:
bonds (distance) C4'-P energy: -31.710
bonds (distance) P-C4' energy: -22.493
flat angles C4'-P-C4' energy: -30.432
flat angles P-C4'-P energy: -21.494
tors. eta vs tors. theta energy: -43.510
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: 8, replica: 8
=====================================
Write number: 397
Temperature: 1.250000
Total energy: -538.878785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.878785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.306361 (E_RNA)
where:
Base-Base interactions energy: -396.884
where: short stacking energy: -150.735
Base-Backbone interact. energy: -0.156
local terms energy: -142.266810
where:
bonds (distance) C4'-P energy: -26.166
bonds (distance) P-C4' energy: -25.768
flat angles C4'-P-C4' energy: -25.390
flat angles P-C4'-P energy: -19.491
tors. eta vs tors. theta energy: -45.452
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 397
Temperature: 1.300000
Total energy: -528.616976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.616976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.775990 (E_RNA)
where:
Base-Base interactions energy: -388.955
where: short stacking energy: -148.050
Base-Backbone interact. energy: -0.043
local terms energy: -139.777889
where:
bonds (distance) C4'-P energy: -23.625
bonds (distance) P-C4' energy: -24.478
flat angles C4'-P-C4' energy: -33.497
flat angles P-C4'-P energy: -16.149
tors. eta vs tors. theta energy: -42.028
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: 10, replica: 10
=====================================
Write number: 397
Temperature: 1.350000
Total energy: -469.334645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.334645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.965658 (E_RNA)
where:
Base-Base interactions energy: -347.352
where: short stacking energy: -128.911
Base-Backbone interact. energy: -0.261
local terms energy: -122.352037
where:
bonds (distance) C4'-P energy: -18.277
bonds (distance) P-C4' energy: -26.106
flat angles C4'-P-C4' energy: -26.514
flat angles P-C4'-P energy: -17.891
tors. eta vs tors. theta energy: -33.563
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: 1, replica: 5
=====================================
Write number: 398
Temperature: 0.900000
Total energy: -591.386712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.386712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.923483 (E_RNA)
where:
Base-Base interactions energy: -421.600
where: short stacking energy: -171.207
Base-Backbone interact. energy: 0.257
local terms energy: -170.580294
where:
bonds (distance) C4'-P energy: -32.006
bonds (distance) P-C4' energy: -33.508
flat angles C4'-P-C4' energy: -33.347
flat angles P-C4'-P energy: -22.456
tors. eta vs tors. theta energy: -49.263
Dist. restrs. and SS energy: 0.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 398
Temperature: 0.950000
Total energy: -596.688922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.688922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.835988 (E_RNA)
where:
Base-Base interactions energy: -434.765
where: short stacking energy: -175.433
Base-Backbone interact. energy: -0.710
local terms energy: -163.215821
where:
bonds (distance) C4'-P energy: -27.043
bonds (distance) P-C4' energy: -30.865
flat angles C4'-P-C4' energy: -33.289
flat angles P-C4'-P energy: -21.634
tors. eta vs tors. theta energy: -50.385
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.855 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 398
Temperature: 1.000000
Total energy: -575.127428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.127428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.215122 (E_RNA)
where:
Base-Base interactions energy: -415.505
where: short stacking energy: -167.005
Base-Backbone interact. energy: -0.000
local terms energy: -159.709775
where:
bonds (distance) C4'-P energy: -27.676
bonds (distance) P-C4' energy: -27.662
flat angles C4'-P-C4' energy: -34.198
flat angles P-C4'-P energy: -23.118
tors. eta vs tors. theta energy: -47.056
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: 4, replica: 4
=====================================
Write number: 398
Temperature: 1.050000
Total energy: -570.919231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.919231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.312690 (E_RNA)
where:
Base-Base interactions energy: -414.513
where: short stacking energy: -169.478
Base-Backbone interact. energy: -0.930
local terms energy: -155.869195
where:
bonds (distance) C4'-P energy: -25.043
bonds (distance) P-C4' energy: -27.545
flat angles C4'-P-C4' energy: -30.172
flat angles P-C4'-P energy: -21.335
tors. eta vs tors. theta energy: -51.774
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: 398
Temperature: 1.100000
Total energy: -566.292705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.292705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.726849 (E_RNA)
where:
Base-Base interactions energy: -417.973
where: short stacking energy: -167.018
Base-Backbone interact. energy: -0.013
local terms energy: -148.752501
where:
bonds (distance) C4'-P energy: -22.104
bonds (distance) P-C4' energy: -28.147
flat angles C4'-P-C4' energy: -29.561
flat angles P-C4'-P energy: -24.626
tors. eta vs tors. theta energy: -44.315
Dist. restrs. and SS energy: 0.434 (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: 1
=====================================
Write number: 398
Temperature: 1.150000
Total energy: -548.546259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.546259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.672866 (E_RNA)
where:
Base-Base interactions energy: -397.667
where: short stacking energy: -155.913
Base-Backbone interact. energy: -0.021
local terms energy: -150.984627
where:
bonds (distance) C4'-P energy: -29.091
bonds (distance) P-C4' energy: -31.147
flat angles C4'-P-C4' energy: -24.843
flat angles P-C4'-P energy: -19.342
tors. eta vs tors. theta energy: -46.562
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 398
Temperature: 1.200000
Total energy: -544.351757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.351757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.446732 (E_RNA)
where:
Base-Base interactions energy: -393.862
where: short stacking energy: -152.765
Base-Backbone interact. energy: 1.753
local terms energy: -152.337450
where:
bonds (distance) C4'-P energy: -25.197
bonds (distance) P-C4' energy: -24.474
flat angles C4'-P-C4' energy: -31.378
flat angles P-C4'-P energy: -24.753
tors. eta vs tors. theta energy: -46.535
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 398
Temperature: 1.250000
Total energy: -533.857434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.857434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.178968 (E_RNA)
where:
Base-Base interactions energy: -397.444
where: short stacking energy: -153.534
Base-Backbone interact. energy: -0.272
local terms energy: -136.462747
where:
bonds (distance) C4'-P energy: -25.041
bonds (distance) P-C4' energy: -20.076
flat angles C4'-P-C4' energy: -24.725
flat angles P-C4'-P energy: -21.843
tors. eta vs tors. theta energy: -44.777
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 398
Temperature: 1.300000
Total energy: -515.151074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.151074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.479857 (E_RNA)
where:
Base-Base interactions energy: -372.573
where: short stacking energy: -141.757
Base-Backbone interact. energy: -0.022
local terms energy: -142.884475
where:
bonds (distance) C4'-P energy: -22.219
bonds (distance) P-C4' energy: -28.049
flat angles C4'-P-C4' energy: -26.746
flat angles P-C4'-P energy: -21.108
tors. eta vs tors. theta energy: -44.762
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: 10, replica: 10
=====================================
Write number: 398
Temperature: 1.350000
Total energy: -472.653666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.653666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.802290 (E_RNA)
where:
Base-Base interactions energy: -351.651
where: short stacking energy: -128.481
Base-Backbone interact. energy: -1.605
local terms energy: -119.660123
where:
bonds (distance) C4'-P energy: -19.565
bonds (distance) P-C4' energy: -23.317
flat angles C4'-P-C4' energy: -23.984
flat angles P-C4'-P energy: -18.149
tors. eta vs tors. theta energy: -34.646
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 399
Temperature: 0.900000
Total energy: -590.170997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.170997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.313985 (E_RNA)
where:
Base-Base interactions energy: -426.586
where: short stacking energy: -165.065
Base-Backbone interact. energy: -0.006
local terms energy: -163.722489
where:
bonds (distance) C4'-P energy: -26.957
bonds (distance) P-C4' energy: -26.802
flat angles C4'-P-C4' energy: -35.542
flat angles P-C4'-P energy: -22.145
tors. eta vs tors. theta energy: -52.277
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: 7
=====================================
Write number: 399
Temperature: 0.950000
Total energy: -587.439669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.439669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.552784 (E_RNA)
where:
Base-Base interactions energy: -421.507
where: short stacking energy: -170.507
Base-Backbone interact. energy: -0.002
local terms energy: -166.384248
where:
bonds (distance) C4'-P energy: -26.380
bonds (distance) P-C4' energy: -29.214
flat angles C4'-P-C4' energy: -33.562
flat angles P-C4'-P energy: -27.797
tors. eta vs tors. theta energy: -49.432
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 399
Temperature: 1.000000
Total energy: -571.213908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.213908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.552031 (E_RNA)
where:
Base-Base interactions energy: -415.421
where: short stacking energy: -168.538
Base-Backbone interact. energy: -0.300
local terms energy: -155.831184
where:
bonds (distance) C4'-P energy: -25.770
bonds (distance) P-C4' energy: -22.825
flat angles C4'-P-C4' energy: -34.459
flat angles P-C4'-P energy: -26.464
tors. eta vs tors. theta energy: -46.313
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: 4, replica: 4
=====================================
Write number: 399
Temperature: 1.050000
Total energy: -583.987290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.987290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.461699 (E_RNA)
where:
Base-Base interactions energy: -420.743
where: short stacking energy: -171.221
Base-Backbone interact. energy: -0.004
local terms energy: -163.715201
where:
bonds (distance) C4'-P energy: -26.883
bonds (distance) P-C4' energy: -32.219
flat angles C4'-P-C4' energy: -32.200
flat angles P-C4'-P energy: -21.462
tors. eta vs tors. theta energy: -50.952
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: 5, replica: 3
=====================================
Write number: 399
Temperature: 1.100000
Total energy: -555.954032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.954032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.317096 (E_RNA)
where:
Base-Base interactions energy: -410.032
where: short stacking energy: -155.283
Base-Backbone interact. energy: -0.004
local terms energy: -146.281742
where:
bonds (distance) C4'-P energy: -26.767
bonds (distance) P-C4' energy: -14.608
flat angles C4'-P-C4' energy: -34.862
flat angles P-C4'-P energy: -25.139
tors. eta vs tors. theta energy: -44.906
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 399
Temperature: 1.150000
Total energy: -540.423157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.423157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.575184 (E_RNA)
where:
Base-Base interactions energy: -398.280
where: short stacking energy: -157.470
Base-Backbone interact. energy: -0.005
local terms energy: -142.290280
where:
bonds (distance) C4'-P energy: -21.702
bonds (distance) P-C4' energy: -27.052
flat angles C4'-P-C4' energy: -26.214
flat angles P-C4'-P energy: -20.956
tors. eta vs tors. theta energy: -46.366
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 399
Temperature: 1.200000
Total energy: -543.735819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.735819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.019145 (E_RNA)
where:
Base-Base interactions energy: -395.056
where: short stacking energy: -154.187
Base-Backbone interact. energy: -0.076
local terms energy: -148.887174
where:
bonds (distance) C4'-P energy: -26.859
bonds (distance) P-C4' energy: -31.146
flat angles C4'-P-C4' energy: -26.732
flat angles P-C4'-P energy: -21.048
tors. eta vs tors. theta energy: -43.101
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: 8, replica: 2
=====================================
Write number: 399
Temperature: 1.250000
Total energy: -525.907603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.907603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.144207 (E_RNA)
where:
Base-Base interactions energy: -394.607
where: short stacking energy: -155.595
Base-Backbone interact. energy: -0.095
local terms energy: -131.442463
where:
bonds (distance) C4'-P energy: -18.684
bonds (distance) P-C4' energy: -23.606
flat angles C4'-P-C4' energy: -24.839
flat angles P-C4'-P energy: -19.989
tors. eta vs tors. theta energy: -44.324
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: 9
=====================================
Write number: 399
Temperature: 1.300000
Total energy: -540.001447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.001447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.488032 (E_RNA)
where:
Base-Base interactions energy: -391.848
where: short stacking energy: -157.296
Base-Backbone interact. energy: -0.009
local terms energy: -148.630773
where:
bonds (distance) C4'-P energy: -24.512
bonds (distance) P-C4' energy: -28.848
flat angles C4'-P-C4' energy: -30.058
flat angles P-C4'-P energy: -16.684
tors. eta vs tors. theta energy: -48.528
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: 10
=====================================
Write number: 399
Temperature: 1.350000
Total energy: -477.637119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.637119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.430199 (E_RNA)
where:
Base-Base interactions energy: -355.499
where: short stacking energy: -135.259
Base-Backbone interact. energy: 1.338
local terms energy: -124.269581
where:
bonds (distance) C4'-P energy: -15.777
bonds (distance) P-C4' energy: -23.410
flat angles C4'-P-C4' energy: -27.786
flat angles P-C4'-P energy: -21.305
tors. eta vs tors. theta energy: -35.991
Dist. restrs. and SS energy: 0.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 400
Temperature: 0.900000
Total energy: -592.450833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.450833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.565951 (E_RNA)
where:
Base-Base interactions energy: -425.592
where: short stacking energy: -173.645
Base-Backbone interact. energy: -0.001
local terms energy: -166.973401
where:
bonds (distance) C4'-P energy: -26.018
bonds (distance) P-C4' energy: -31.457
flat angles C4'-P-C4' energy: -29.604
flat angles P-C4'-P energy: -29.386
tors. eta vs tors. theta energy: -50.508
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: 5
=====================================
Write number: 400
Temperature: 0.950000
Total energy: -579.434809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.434809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.789258 (E_RNA)
where:
Base-Base interactions energy: -416.411
where: short stacking energy: -166.581
Base-Backbone interact. energy: -0.335
local terms energy: -163.042659
where:
bonds (distance) C4'-P energy: -26.630
bonds (distance) P-C4' energy: -30.192
flat angles C4'-P-C4' energy: -33.651
flat angles P-C4'-P energy: -24.993
tors. eta vs tors. theta energy: -47.576
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 400
Temperature: 1.000000
Total energy: -574.877980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.877980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.372304 (E_RNA)
where:
Base-Base interactions energy: -415.103
where: short stacking energy: -165.577
Base-Backbone interact. energy: -0.798
local terms energy: -159.471374
where:
bonds (distance) C4'-P energy: -25.399
bonds (distance) P-C4' energy: -26.025
flat angles C4'-P-C4' energy: -32.934
flat angles P-C4'-P energy: -27.089
tors. eta vs tors. theta energy: -48.024
Dist. restrs. and SS energy: 0.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 400
Temperature: 1.050000
Total energy: -561.650552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.650552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.782564 (E_RNA)
where:
Base-Base interactions energy: -410.113
where: short stacking energy: -161.118
Base-Backbone interact. energy: -0.043
local terms energy: -151.626618
where:
bonds (distance) C4'-P energy: -20.917
bonds (distance) P-C4' energy: -28.064
flat angles C4'-P-C4' energy: -32.721
flat angles P-C4'-P energy: -25.250
tors. eta vs tors. theta energy: -44.674
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: 8
=====================================
Write number: 400
Temperature: 1.100000
Total energy: -563.755612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.755612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.048778 (E_RNA)
where:
Base-Base interactions energy: -408.996
where: short stacking energy: -164.666
Base-Backbone interact. energy: -0.046
local terms energy: -155.006977
where:
bonds (distance) C4'-P energy: -28.519
bonds (distance) P-C4' energy: -27.324
flat angles C4'-P-C4' energy: -32.648
flat angles P-C4'-P energy: -18.959
tors. eta vs tors. theta energy: -47.557
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: 3
=====================================
Write number: 400
Temperature: 1.150000
Total energy: -560.191113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.191113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.424308 (E_RNA)
where:
Base-Base interactions energy: -404.001
where: short stacking energy: -169.578
Base-Backbone interact. energy: -0.185
local terms energy: -156.238222
where:
bonds (distance) C4'-P energy: -26.176
bonds (distance) P-C4' energy: -30.448
flat angles C4'-P-C4' energy: -31.944
flat angles P-C4'-P energy: -20.648
tors. eta vs tors. theta energy: -47.022
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 400
Temperature: 1.200000
Total energy: -549.745026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.745026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.142753 (E_RNA)
where:
Base-Base interactions energy: -401.266
where: short stacking energy: -159.403
Base-Backbone interact. energy: -0.651
local terms energy: -148.225261
where:
bonds (distance) C4'-P energy: -26.212
bonds (distance) P-C4' energy: -25.598
flat angles C4'-P-C4' energy: -30.500
flat angles P-C4'-P energy: -22.994
tors. eta vs tors. theta energy: -42.920
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 400
Temperature: 1.250000
Total energy: -529.726197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.726197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.136682 (E_RNA)
where:
Base-Base interactions energy: -390.118
where: short stacking energy: -151.356
Base-Backbone interact. energy: -0.076
local terms energy: -139.942491
where:
bonds (distance) C4'-P energy: -18.101
bonds (distance) P-C4' energy: -21.679
flat angles C4'-P-C4' energy: -33.506
flat angles P-C4'-P energy: -21.681
tors. eta vs tors. theta energy: -44.975
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: 9, replica: 9
=====================================
Write number: 400
Temperature: 1.300000
Total energy: -518.813393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.813393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.467826 (E_RNA)
where:
Base-Base interactions energy: -378.965
where: short stacking energy: -154.956
Base-Backbone interact. energy: -0.025
local terms energy: -140.477005
where:
bonds (distance) C4'-P energy: -24.917
bonds (distance) P-C4' energy: -22.795
flat angles C4'-P-C4' energy: -28.055
flat angles P-C4'-P energy: -15.959
tors. eta vs tors. theta energy: -48.750
Dist. restrs. and SS energy: 0.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 400
Temperature: 1.350000
Total energy: -498.983816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.983816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.749188 (E_RNA)
where:
Base-Base interactions energy: -364.669
where: short stacking energy: -142.502
Base-Backbone interact. energy: 6.922
local terms energy: -142.002903
where:
bonds (distance) C4'-P energy: -25.091
bonds (distance) P-C4' energy: -29.773
flat angles C4'-P-C4' energy: -30.006
flat angles P-C4'-P energy: -20.417
tors. eta vs tors. theta energy: -36.715
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: 1, replica: 7
=====================================
Write number: 401
Temperature: 0.900000
Total energy: -596.328042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.328042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.792072 (E_RNA)
where:
Base-Base interactions energy: -428.466
where: short stacking energy: -171.841
Base-Backbone interact. energy: -0.726
local terms energy: -167.600279
where:
bonds (distance) C4'-P energy: -25.638
bonds (distance) P-C4' energy: -33.196
flat angles C4'-P-C4' energy: -33.701
flat angles P-C4'-P energy: -25.160
tors. eta vs tors. theta energy: -49.905
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: 401
Temperature: 0.950000
Total energy: -582.442583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.442583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.808553 (E_RNA)
where:
Base-Base interactions energy: -418.685
where: short stacking energy: -165.502
Base-Backbone interact. energy: -0.003
local terms energy: -164.121112
where:
bonds (distance) C4'-P energy: -21.607
bonds (distance) P-C4' energy: -33.305
flat angles C4'-P-C4' energy: -32.330
flat angles P-C4'-P energy: -27.487
tors. eta vs tors. theta energy: -49.391
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: 5
=====================================
Write number: 401
Temperature: 1.000000
Total energy: -569.943137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.943137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.381495 (E_RNA)
where:
Base-Base interactions energy: -410.410
where: short stacking energy: -166.999
Base-Backbone interact. energy: -0.008
local terms energy: -159.963214
where:
bonds (distance) C4'-P energy: -28.903
bonds (distance) P-C4' energy: -26.724
flat angles C4'-P-C4' energy: -33.903
flat angles P-C4'-P energy: -22.559
tors. eta vs tors. theta energy: -47.875
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: 4, replica: 8
=====================================
Write number: 401
Temperature: 1.050000
Total energy: -575.496254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.496254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.711801 (E_RNA)
where:
Base-Base interactions energy: -420.635
where: short stacking energy: -168.974
Base-Backbone interact. energy: -0.451
local terms energy: -154.625688
where:
bonds (distance) C4'-P energy: -25.916
bonds (distance) P-C4' energy: -19.036
flat angles C4'-P-C4' energy: -34.314
flat angles P-C4'-P energy: -22.625
tors. eta vs tors. theta energy: -52.734
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 401
Temperature: 1.100000
Total energy: -559.247939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.247939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.636656 (E_RNA)
where:
Base-Base interactions energy: -398.863
where: short stacking energy: -156.390
Base-Backbone interact. energy: -0.003
local terms energy: -160.770172
where:
bonds (distance) C4'-P energy: -28.914
bonds (distance) P-C4' energy: -26.744
flat angles C4'-P-C4' energy: -31.619
flat angles P-C4'-P energy: -26.099
tors. eta vs tors. theta energy: -47.394
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: 6, replica: 2
=====================================
Write number: 401
Temperature: 1.150000
Total energy: -539.822655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.822655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.044438 (E_RNA)
where:
Base-Base interactions energy: -390.875
where: short stacking energy: -150.410
Base-Backbone interact. energy: -0.529
local terms energy: -149.236743
where:
bonds (distance) C4'-P energy: -25.718
bonds (distance) P-C4' energy: -28.958
flat angles C4'-P-C4' energy: -27.124
flat angles P-C4'-P energy: -21.590
tors. eta vs tors. theta energy: -45.848
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 401
Temperature: 1.200000
Total energy: -539.398784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.398784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.492980 (E_RNA)
where:
Base-Base interactions energy: -406.645
where: short stacking energy: -160.869
Base-Backbone interact. energy: -0.016
local terms energy: -132.831272
where:
bonds (distance) C4'-P energy: -16.663
bonds (distance) P-C4' energy: -20.002
flat angles C4'-P-C4' energy: -30.744
flat angles P-C4'-P energy: -21.890
tors. eta vs tors. theta energy: -43.533
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: 8, replica: 9
=====================================
Write number: 401
Temperature: 1.250000
Total energy: -535.510940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.510940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.021649 (E_RNA)
where:
Base-Base interactions energy: -387.047
where: short stacking energy: -150.261
Base-Backbone interact. energy: 0.058
local terms energy: -149.032410
where:
bonds (distance) C4'-P energy: -24.827
bonds (distance) P-C4' energy: -28.323
flat angles C4'-P-C4' energy: -31.049
flat angles P-C4'-P energy: -20.742
tors. eta vs tors. theta energy: -44.091
Dist. restrs. and SS energy: 0.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 401
Temperature: 1.300000
Total energy: -550.282260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.282260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.478286 (E_RNA)
where:
Base-Base interactions energy: -407.126
where: short stacking energy: -159.434
Base-Backbone interact. energy: -0.000
local terms energy: -143.351941
where:
bonds (distance) C4'-P energy: -19.157
bonds (distance) P-C4' energy: -24.878
flat angles C4'-P-C4' energy: -28.709
flat angles P-C4'-P energy: -24.093
tors. eta vs tors. theta energy: -46.516
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 401
Temperature: 1.350000
Total energy: -488.774261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.774261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.042817 (E_RNA)
where:
Base-Base interactions energy: -358.592
where: short stacking energy: -135.262
Base-Backbone interact. energy: 0.837
local terms energy: -132.287936
where:
bonds (distance) C4'-P energy: -21.065
bonds (distance) P-C4' energy: -24.172
flat angles C4'-P-C4' energy: -28.719
flat angles P-C4'-P energy: -18.276
tors. eta vs tors. theta energy: -40.056
Dist. restrs. and SS energy: 1.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 402
Temperature: 0.900000
Total energy: -600.729788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.729788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.804589 (E_RNA)
where:
Base-Base interactions energy: -431.149
where: short stacking energy: -169.867
Base-Backbone interact. energy: -0.285
local terms energy: -169.371329
where:
bonds (distance) C4'-P energy: -27.999
bonds (distance) P-C4' energy: -32.210
flat angles C4'-P-C4' energy: -33.539
flat angles P-C4'-P energy: -26.029
tors. eta vs tors. theta energy: -49.594
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 402
Temperature: 0.950000
Total energy: -594.308087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.308087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.479001 (E_RNA)
where:
Base-Base interactions energy: -431.510
where: short stacking energy: -174.583
Base-Backbone interact. energy: -0.280
local terms energy: -162.688677
where:
bonds (distance) C4'-P energy: -28.226
bonds (distance) P-C4' energy: -23.412
flat angles C4'-P-C4' energy: -34.611
flat angles P-C4'-P energy: -26.055
tors. eta vs tors. theta energy: -50.385
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: 3, replica: 8
=====================================
Write number: 402
Temperature: 1.000000
Total energy: -566.000416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.000416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.443442 (E_RNA)
where:
Base-Base interactions energy: -409.693
where: short stacking energy: -166.772
Base-Backbone interact. energy: -0.257
local terms energy: -156.493483
where:
bonds (distance) C4'-P energy: -20.786
bonds (distance) P-C4' energy: -30.338
flat angles C4'-P-C4' energy: -34.174
flat angles P-C4'-P energy: -24.718
tors. eta vs tors. theta energy: -46.477
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: 4, replica: 5
=====================================
Write number: 402
Temperature: 1.050000
Total energy: -554.952459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.952459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.142660 (E_RNA)
where:
Base-Base interactions energy: -402.947
where: short stacking energy: -159.715
Base-Backbone interact. energy: -0.067
local terms energy: -152.129064
where:
bonds (distance) C4'-P energy: -22.716
bonds (distance) P-C4' energy: -28.089
flat angles C4'-P-C4' energy: -32.343
flat angles P-C4'-P energy: -22.446
tors. eta vs tors. theta energy: -46.535
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: 2
=====================================
Write number: 402
Temperature: 1.100000
Total energy: -548.291075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.291075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.405933 (E_RNA)
where:
Base-Base interactions energy: -403.949
where: short stacking energy: -158.531
Base-Backbone interact. energy: -0.060
local terms energy: -144.397217
where:
bonds (distance) C4'-P energy: -28.899
bonds (distance) P-C4' energy: -21.239
flat angles C4'-P-C4' energy: -27.940
flat angles P-C4'-P energy: -18.443
tors. eta vs tors. theta energy: -47.876
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 402
Temperature: 1.150000
Total energy: -560.401461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.401461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.977402 (E_RNA)
where:
Base-Base interactions energy: -411.820
where: short stacking energy: -163.283
Base-Backbone interact. energy: -0.706
local terms energy: -148.450898
where:
bonds (distance) C4'-P energy: -18.097
bonds (distance) P-C4' energy: -28.268
flat angles C4'-P-C4' energy: -33.767
flat angles P-C4'-P energy: -20.330
tors. eta vs tors. theta energy: -47.989
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: 9
=====================================
Write number: 402
Temperature: 1.200000
Total energy: -532.856544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.856544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.191922 (E_RNA)
where:
Base-Base interactions energy: -395.848
where: short stacking energy: -160.757
Base-Backbone interact. energy: -0.000
local terms energy: -137.343458
where:
bonds (distance) C4'-P energy: -18.474
bonds (distance) P-C4' energy: -23.494
flat angles C4'-P-C4' energy: -27.657
flat angles P-C4'-P energy: -22.202
tors. eta vs tors. theta energy: -45.516
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: 8, replica: 3
=====================================
Write number: 402
Temperature: 1.250000
Total energy: -540.833860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.833860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.047627 (E_RNA)
where:
Base-Base interactions energy: -392.020
where: short stacking energy: -150.661
Base-Backbone interact. energy: -0.586
local terms energy: -148.442135
where:
bonds (distance) C4'-P energy: -27.791
bonds (distance) P-C4' energy: -26.504
flat angles C4'-P-C4' energy: -28.822
flat angles P-C4'-P energy: -19.308
tors. eta vs tors. theta energy: -46.017
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: 1
=====================================
Write number: 402
Temperature: 1.300000
Total energy: -518.786917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.786917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.280974 (E_RNA)
where:
Base-Base interactions energy: -384.167
where: short stacking energy: -147.250
Base-Backbone interact. energy: -0.108
local terms energy: -135.006133
where:
bonds (distance) C4'-P energy: -21.070
bonds (distance) P-C4' energy: -29.605
flat angles C4'-P-C4' energy: -30.438
flat angles P-C4'-P energy: -11.045
tors. eta vs tors. theta energy: -42.848
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: 10, replica: 10
=====================================
Write number: 402
Temperature: 1.350000
Total energy: -474.628156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.628156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.777140 (E_RNA)
where:
Base-Base interactions energy: -343.373
where: short stacking energy: -130.678
Base-Backbone interact. energy: -0.755
local terms energy: -133.130282
where:
bonds (distance) C4'-P energy: -23.238
bonds (distance) P-C4' energy: -22.615
flat angles C4'-P-C4' energy: -35.079
flat angles P-C4'-P energy: -19.781
tors. eta vs tors. theta energy: -32.418
Dist. restrs. and SS energy: 1.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.482 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 403
Temperature: 0.900000
Total energy: -585.794268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.794268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.881408 (E_RNA)
where:
Base-Base interactions energy: -421.130
where: short stacking energy: -162.578
Base-Backbone interact. energy: -0.069
local terms energy: -165.543026
where:
bonds (distance) C4'-P energy: -29.683
bonds (distance) P-C4' energy: -29.977
flat angles C4'-P-C4' energy: -34.522
flat angles P-C4'-P energy: -26.421
tors. eta vs tors. theta energy: -44.940
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.860 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 403
Temperature: 0.950000
Total energy: -586.033910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.033910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.244754 (E_RNA)
where:
Base-Base interactions energy: -420.746
where: short stacking energy: -172.516
Base-Backbone interact. energy: -0.017
local terms energy: -165.481566
where:
bonds (distance) C4'-P energy: -31.212
bonds (distance) P-C4' energy: -31.805
flat angles C4'-P-C4' energy: -33.079
flat angles P-C4'-P energy: -21.310
tors. eta vs tors. theta energy: -48.075
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 403
Temperature: 1.000000
Total energy: -576.753575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.753575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.966103 (E_RNA)
where:
Base-Base interactions energy: -411.177
where: short stacking energy: -163.891
Base-Backbone interact. energy: -0.001
local terms energy: -165.788864
where:
bonds (distance) C4'-P energy: -26.744
bonds (distance) P-C4' energy: -30.513
flat angles C4'-P-C4' energy: -33.090
flat angles P-C4'-P energy: -26.156
tors. eta vs tors. theta energy: -49.285
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: 4, replica: 2
=====================================
Write number: 403
Temperature: 1.050000
Total energy: -548.531024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.531024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.187802 (E_RNA)
where:
Base-Base interactions energy: -402.546
where: short stacking energy: -165.488
Base-Backbone interact. energy: -0.317
local terms energy: -147.021157
where:
bonds (distance) C4'-P energy: -20.924
bonds (distance) P-C4' energy: -22.745
flat angles C4'-P-C4' energy: -35.102
flat angles P-C4'-P energy: -20.969
tors. eta vs tors. theta energy: -47.281
Dist. restrs. and SS energy: 0.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 403
Temperature: 1.100000
Total energy: -558.263448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.263448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.450799 (E_RNA)
where:
Base-Base interactions energy: -413.756
where: short stacking energy: -161.442
Base-Backbone interact. energy: 1.980
local terms energy: -146.674594
where:
bonds (distance) C4'-P energy: -23.410
bonds (distance) P-C4' energy: -26.241
flat angles C4'-P-C4' energy: -27.478
flat angles P-C4'-P energy: -21.355
tors. eta vs tors. theta energy: -48.190
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 403
Temperature: 1.150000
Total energy: -539.860156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.860156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.133695 (E_RNA)
where:
Base-Base interactions energy: -397.572
where: short stacking energy: -149.911
Base-Backbone interact. energy: -0.014
local terms energy: -142.547032
where:
bonds (distance) C4'-P energy: -24.554
bonds (distance) P-C4' energy: -25.153
flat angles C4'-P-C4' energy: -29.357
flat angles P-C4'-P energy: -18.012
tors. eta vs tors. theta energy: -45.472
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 403
Temperature: 1.200000
Total energy: -544.806105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.806105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.203361 (E_RNA)
where:
Base-Base interactions energy: -389.536
where: short stacking energy: -154.568
Base-Backbone interact. energy: -0.057
local terms energy: -155.610329
where:
bonds (distance) C4'-P energy: -33.779
bonds (distance) P-C4' energy: -23.140
flat angles C4'-P-C4' energy: -29.614
flat angles P-C4'-P energy: -24.096
tors. eta vs tors. theta energy: -44.981
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: 1
=====================================
Write number: 403
Temperature: 1.250000
Total energy: -531.296288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.296288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.610128 (E_RNA)
where:
Base-Base interactions energy: -387.751
where: short stacking energy: -150.137
Base-Backbone interact. energy: -0.004
local terms energy: -143.855774
where:
bonds (distance) C4'-P energy: -21.867
bonds (distance) P-C4' energy: -29.263
flat angles C4'-P-C4' energy: -29.851
flat angles P-C4'-P energy: -20.335
tors. eta vs tors. theta energy: -42.540
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 403
Temperature: 1.300000
Total energy: -532.374564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.374564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.885744 (E_RNA)
where:
Base-Base interactions energy: -378.168
where: short stacking energy: -150.088
Base-Backbone interact. energy: -0.074
local terms energy: -154.643629
where:
bonds (distance) C4'-P energy: -26.729
bonds (distance) P-C4' energy: -32.261
flat angles C4'-P-C4' energy: -31.579
flat angles P-C4'-P energy: -19.140
tors. eta vs tors. theta energy: -44.935
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: 10
=====================================
Write number: 403
Temperature: 1.350000
Total energy: -474.385923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.385923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.182637 (E_RNA)
where:
Base-Base interactions energy: -357.772
where: short stacking energy: -136.240
Base-Backbone interact. energy: 2.638
local terms energy: -120.239897
where:
bonds (distance) C4'-P energy: -17.412
bonds (distance) P-C4' energy: -28.167
flat angles C4'-P-C4' energy: -23.821
flat angles P-C4'-P energy: -19.577
tors. eta vs tors. theta energy: -31.262
Dist. restrs. and SS energy: 0.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 404
Temperature: 0.900000
Total energy: -592.591213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.591213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.648057 (E_RNA)
where:
Base-Base interactions energy: -430.105
where: short stacking energy: -174.597
Base-Backbone interact. energy: -0.168
local terms energy: -162.374602
where:
bonds (distance) C4'-P energy: -26.836
bonds (distance) P-C4' energy: -29.633
flat angles C4'-P-C4' energy: -32.804
flat angles P-C4'-P energy: -24.541
tors. eta vs tors. theta energy: -48.561
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: 7
=====================================
Write number: 404
Temperature: 0.950000
Total energy: -598.950764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.950764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.990347 (E_RNA)
where:
Base-Base interactions energy: -431.032
where: short stacking energy: -173.030
Base-Backbone interact. energy: -0.003
local terms energy: -167.955012
where:
bonds (distance) C4'-P energy: -30.417
bonds (distance) P-C4' energy: -28.227
flat angles C4'-P-C4' energy: -33.647
flat angles P-C4'-P energy: -25.391
tors. eta vs tors. theta energy: -50.273
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 404
Temperature: 1.000000
Total energy: -584.852772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.852772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.939476 (E_RNA)
where:
Base-Base interactions energy: -429.255
where: short stacking energy: -169.853
Base-Backbone interact. energy: -0.004
local terms energy: -156.846451
where:
bonds (distance) C4'-P energy: -28.966
bonds (distance) P-C4' energy: -25.188
flat angles C4'-P-C4' energy: -31.662
flat angles P-C4'-P energy: -19.981
tors. eta vs tors. theta energy: -51.049
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.165 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 404
Temperature: 1.050000
Total energy: -560.191516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.191516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.511957 (E_RNA)
where:
Base-Base interactions energy: -407.350
where: short stacking energy: -158.121
Base-Backbone interact. energy: -0.000
local terms energy: -153.161215
where:
bonds (distance) C4'-P energy: -29.697
bonds (distance) P-C4' energy: -23.971
flat angles C4'-P-C4' energy: -31.233
flat angles P-C4'-P energy: -21.760
tors. eta vs tors. theta energy: -46.501
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: 9
=====================================
Write number: 404
Temperature: 1.100000
Total energy: -551.694858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.694858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.868270 (E_RNA)
where:
Base-Base interactions energy: -411.592
where: short stacking energy: -159.674
Base-Backbone interact. energy: -0.178
local terms energy: -140.097925
where:
bonds (distance) C4'-P energy: -23.241
bonds (distance) P-C4' energy: -20.146
flat angles C4'-P-C4' energy: -30.974
flat angles P-C4'-P energy: -20.725
tors. eta vs tors. theta energy: -45.012
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: 6, replica: 5
=====================================
Write number: 404
Temperature: 1.150000
Total energy: -544.123970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.123970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.210924 (E_RNA)
where:
Base-Base interactions energy: -404.409
where: short stacking energy: -153.389
Base-Backbone interact. energy: -0.485
local terms energy: -139.316814
where:
bonds (distance) C4'-P energy: -25.081
bonds (distance) P-C4' energy: -25.255
flat angles C4'-P-C4' energy: -26.458
flat angles P-C4'-P energy: -21.156
tors. eta vs tors. theta energy: -41.366
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: 7, replica: 1
=====================================
Write number: 404
Temperature: 1.200000
Total energy: -534.336220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.336220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.903069 (E_RNA)
where:
Base-Base interactions energy: -390.503
where: short stacking energy: -151.686
Base-Backbone interact. energy: -0.083
local terms energy: -144.316825
where:
bonds (distance) C4'-P energy: -21.056
bonds (distance) P-C4' energy: -25.462
flat angles C4'-P-C4' energy: -30.007
flat angles P-C4'-P energy: -24.727
tors. eta vs tors. theta energy: -43.065
Dist. restrs. and SS energy: 0.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 404
Temperature: 1.250000
Total energy: -541.395011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.395011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.204317 (E_RNA)
where:
Base-Base interactions energy: -396.518
where: short stacking energy: -155.575
Base-Backbone interact. energy: -0.001
local terms energy: -145.685294
where:
bonds (distance) C4'-P energy: -25.350
bonds (distance) P-C4' energy: -27.404
flat angles C4'-P-C4' energy: -32.080
flat angles P-C4'-P energy: -16.355
tors. eta vs tors. theta energy: -44.497
Dist. restrs. and SS energy: 0.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 404
Temperature: 1.300000
Total energy: -458.421365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.421365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.215318 (E_RNA)
where:
Base-Base interactions energy: -341.473
where: short stacking energy: -125.378
Base-Backbone interact. energy: -0.810
local terms energy: -116.932069
where:
bonds (distance) C4'-P energy: -7.210
bonds (distance) P-C4' energy: -22.097
flat angles C4'-P-C4' energy: -31.500
flat angles P-C4'-P energy: -22.886
tors. eta vs tors. theta energy: -33.238
Dist. restrs. and SS energy: 0.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 404
Temperature: 1.350000
Total energy: -534.032490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.032490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.543500 (E_RNA)
where:
Base-Base interactions energy: -393.852
where: short stacking energy: -156.962
Base-Backbone interact. energy: -0.157
local terms energy: -140.534054
where:
bonds (distance) C4'-P energy: -24.851
bonds (distance) P-C4' energy: -23.888
flat angles C4'-P-C4' energy: -28.411
flat angles P-C4'-P energy: -20.776
tors. eta vs tors. theta energy: -42.608
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: 1, replica: 6
=====================================
Write number: 405
Temperature: 0.900000
Total energy: -594.729241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.729241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.944771 (E_RNA)
where:
Base-Base interactions energy: -420.398
where: short stacking energy: -171.733
Base-Backbone interact. energy: -0.000
local terms energy: -174.546268
where:
bonds (distance) C4'-P energy: -30.052
bonds (distance) P-C4' energy: -30.856
flat angles C4'-P-C4' energy: -34.365
flat angles P-C4'-P energy: -27.798
tors. eta vs tors. theta energy: -51.476
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: 2
=====================================
Write number: 405
Temperature: 0.950000
Total energy: -574.222882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.222882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.485631 (E_RNA)
where:
Base-Base interactions energy: -411.108
where: short stacking energy: -163.729
Base-Backbone interact. energy: -0.001
local terms energy: -163.376239
where:
bonds (distance) C4'-P energy: -25.251
bonds (distance) P-C4' energy: -30.787
flat angles C4'-P-C4' energy: -32.707
flat angles P-C4'-P energy: -25.674
tors. eta vs tors. theta energy: -48.958
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: 7
=====================================
Write number: 405
Temperature: 1.000000
Total energy: -584.822273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.822273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.048251 (E_RNA)
where:
Base-Base interactions energy: -413.585
where: short stacking energy: -172.743
Base-Backbone interact. energy: -0.000
local terms energy: -171.463190
where:
bonds (distance) C4'-P energy: -32.322
bonds (distance) P-C4' energy: -32.036
flat angles C4'-P-C4' energy: -32.945
flat angles P-C4'-P energy: -23.670
tors. eta vs tors. theta energy: -50.491
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 405
Temperature: 1.050000
Total energy: -565.635671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.635671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.926488 (E_RNA)
where:
Base-Base interactions energy: -415.033
where: short stacking energy: -169.503
Base-Backbone interact. energy: -0.066
local terms energy: -150.826583
where:
bonds (distance) C4'-P energy: -26.841
bonds (distance) P-C4' energy: -25.599
flat angles C4'-P-C4' energy: -29.280
flat angles P-C4'-P energy: -23.361
tors. eta vs tors. theta energy: -45.746
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: 8
=====================================
Write number: 405
Temperature: 1.100000
Total energy: -556.580126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.580126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.897552 (E_RNA)
where:
Base-Base interactions energy: -413.164
where: short stacking energy: -152.762
Base-Backbone interact. energy: -0.109
local terms energy: -143.623845
where:
bonds (distance) C4'-P energy: -28.334
bonds (distance) P-C4' energy: -25.416
flat angles C4'-P-C4' energy: -27.162
flat angles P-C4'-P energy: -19.764
tors. eta vs tors. theta energy: -42.948
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: 405
Temperature: 1.150000
Total energy: -548.462882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.462882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.712478 (E_RNA)
where:
Base-Base interactions energy: -400.620
where: short stacking energy: -156.298
Base-Backbone interact. energy: -0.016
local terms energy: -149.066222
where:
bonds (distance) C4'-P energy: -25.319
bonds (distance) P-C4' energy: -29.522
flat angles C4'-P-C4' energy: -27.677
flat angles P-C4'-P energy: -19.855
tors. eta vs tors. theta energy: -46.693
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.990 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 405
Temperature: 1.200000
Total energy: -531.043651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.043651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.071025 (E_RNA)
where:
Base-Base interactions energy: -393.687
where: short stacking energy: -155.421
Base-Backbone interact. energy: -0.092
local terms energy: -137.291867
where:
bonds (distance) C4'-P energy: -21.149
bonds (distance) P-C4' energy: -22.945
flat angles C4'-P-C4' energy: -30.985
flat angles P-C4'-P energy: -19.015
tors. eta vs tors. theta energy: -43.199
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: 8, replica: 4
=====================================
Write number: 405
Temperature: 1.250000
Total energy: -537.414561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.414561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.764785 (E_RNA)
where:
Base-Base interactions energy: -398.766
where: short stacking energy: -157.357
Base-Backbone interact. energy: -0.042
local terms energy: -138.956500
where:
bonds (distance) C4'-P energy: -16.565
bonds (distance) P-C4' energy: -25.288
flat angles C4'-P-C4' energy: -29.510
flat angles P-C4'-P energy: -22.457
tors. eta vs tors. theta energy: -45.137
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 405
Temperature: 1.300000
Total energy: -466.611004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.611004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.086978 (E_RNA)
where:
Base-Base interactions energy: -346.541
where: short stacking energy: -138.117
Base-Backbone interact. energy: 0.589
local terms energy: -122.135477
where:
bonds (distance) C4'-P energy: -20.722
bonds (distance) P-C4' energy: -14.652
flat angles C4'-P-C4' energy: -31.077
flat angles P-C4'-P energy: -22.149
tors. eta vs tors. theta energy: -33.536
Dist. restrs. and SS energy: 1.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 405
Temperature: 1.350000
Total energy: -530.041586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.041586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.686140 (E_RNA)
where:
Base-Base interactions energy: -387.643
where: short stacking energy: -152.617
Base-Backbone interact. energy: -0.006
local terms energy: -143.036264
where:
bonds (distance) C4'-P energy: -21.995
bonds (distance) P-C4' energy: -21.229
flat angles C4'-P-C4' energy: -30.920
flat angles P-C4'-P energy: -23.774
tors. eta vs tors. theta energy: -45.118
Dist. restrs. and SS energy: 0.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 406
Temperature: 0.900000
Total energy: -604.374446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.374446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.801394 (E_RNA)
where:
Base-Base interactions energy: -431.755
where: short stacking energy: -179.949
Base-Backbone interact. energy: -0.005
local terms energy: -173.041891
where:
bonds (distance) C4'-P energy: -31.666
bonds (distance) P-C4' energy: -31.386
flat angles C4'-P-C4' energy: -35.361
flat angles P-C4'-P energy: -23.632
tors. eta vs tors. theta energy: -50.996
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: 2
=====================================
Write number: 406
Temperature: 0.950000
Total energy: -576.975977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.975977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.099457 (E_RNA)
where:
Base-Base interactions energy: -421.437
where: short stacking energy: -166.751
Base-Backbone interact. energy: -0.003
local terms energy: -159.279748
where:
bonds (distance) C4'-P energy: -21.458
bonds (distance) P-C4' energy: -29.971
flat angles C4'-P-C4' energy: -32.956
flat angles P-C4'-P energy: -25.185
tors. eta vs tors. theta energy: -49.710
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.620 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 406
Temperature: 1.000000
Total energy: -579.675928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.675928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.912753 (E_RNA)
where:
Base-Base interactions energy: -421.837
where: short stacking energy: -166.433
Base-Backbone interact. energy: -0.005
local terms energy: -158.070050
where:
bonds (distance) C4'-P energy: -30.996
bonds (distance) P-C4' energy: -27.546
flat angles C4'-P-C4' energy: -33.119
flat angles P-C4'-P energy: -18.493
tors. eta vs tors. theta energy: -47.916
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: 9
=====================================
Write number: 406
Temperature: 1.050000
Total energy: -573.843500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.843500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.200687 (E_RNA)
where:
Base-Base interactions energy: -420.754
where: short stacking energy: -171.398
Base-Backbone interact. energy: -0.003
local terms energy: -153.443232
where:
bonds (distance) C4'-P energy: -21.185
bonds (distance) P-C4' energy: -30.708
flat angles C4'-P-C4' energy: -29.935
flat angles P-C4'-P energy: -24.405
tors. eta vs tors. theta energy: -47.210
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 406
Temperature: 1.100000
Total energy: -573.079585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.079585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.457647 (E_RNA)
where:
Base-Base interactions energy: -424.234
where: short stacking energy: -176.006
Base-Backbone interact. energy: -0.006
local terms energy: -149.267787
where:
bonds (distance) C4'-P energy: -18.609
bonds (distance) P-C4' energy: -32.440
flat angles C4'-P-C4' energy: -30.152
flat angles P-C4'-P energy: -20.471
tors. eta vs tors. theta energy: -47.595
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 406
Temperature: 1.150000
Total energy: -556.878492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.878492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.153459 (E_RNA)
where:
Base-Base interactions energy: -410.312
where: short stacking energy: -167.166
Base-Backbone interact. energy: -0.010
local terms energy: -146.831526
where:
bonds (distance) C4'-P energy: -28.535
bonds (distance) P-C4' energy: -24.792
flat angles C4'-P-C4' energy: -26.354
flat angles P-C4'-P energy: -22.013
tors. eta vs tors. theta energy: -45.137
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 406
Temperature: 1.200000
Total energy: -542.183443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.183443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.490844 (E_RNA)
where:
Base-Base interactions energy: -397.373
where: short stacking energy: -158.368
Base-Backbone interact. energy: -0.326
local terms energy: -144.993344
where:
bonds (distance) C4'-P energy: -25.995
bonds (distance) P-C4' energy: -25.170
flat angles C4'-P-C4' energy: -28.604
flat angles P-C4'-P energy: -19.596
tors. eta vs tors. theta energy: -45.629
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 406
Temperature: 1.250000
Total energy: -531.365025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.365025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.052089 (E_RNA)
where:
Base-Base interactions energy: -377.003
where: short stacking energy: -154.587
Base-Backbone interact. energy: -0.279
local terms energy: -154.769713
where:
bonds (distance) C4'-P energy: -20.530
bonds (distance) P-C4' energy: -32.151
flat angles C4'-P-C4' energy: -30.767
flat angles P-C4'-P energy: -21.690
tors. eta vs tors. theta energy: -49.632
Dist. restrs. and SS energy: 0.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 406
Temperature: 1.300000
Total energy: -534.804649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.804649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.082665 (E_RNA)
where:
Base-Base interactions energy: -394.242
where: short stacking energy: -156.869
Base-Backbone interact. energy: -0.431
local terms energy: -140.596263
where:
bonds (distance) C4'-P energy: -26.193
bonds (distance) P-C4' energy: -16.658
flat angles C4'-P-C4' energy: -29.915
flat angles P-C4'-P energy: -21.174
tors. eta vs tors. theta energy: -46.657
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 406
Temperature: 1.350000
Total energy: -482.972443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.972443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.995546 (E_RNA)
where:
Base-Base interactions energy: -352.642
where: short stacking energy: -129.718
Base-Backbone interact. energy: 1.501
local terms energy: -132.854461
where:
bonds (distance) C4'-P energy: -25.395
bonds (distance) P-C4' energy: -26.073
flat angles C4'-P-C4' energy: -26.429
flat angles P-C4'-P energy: -17.150
tors. eta vs tors. theta energy: -37.808
Dist. restrs. and SS energy: 1.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 407
Temperature: 0.900000
Total energy: -592.923205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.923205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.125780 (E_RNA)
where:
Base-Base interactions energy: -430.972
where: short stacking energy: -175.707
Base-Backbone interact. energy: -0.042
local terms energy: -162.111621
where:
bonds (distance) C4'-P energy: -25.278
bonds (distance) P-C4' energy: -29.539
flat angles C4'-P-C4' energy: -31.183
flat angles P-C4'-P energy: -24.828
tors. eta vs tors. theta energy: -51.284
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: 7
=====================================
Write number: 407
Temperature: 0.950000
Total energy: -582.925186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.925186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.050133 (E_RNA)
where:
Base-Base interactions energy: -421.532
where: short stacking energy: -166.791
Base-Backbone interact. energy: -0.000
local terms energy: -161.518212
where:
bonds (distance) C4'-P energy: -27.487
bonds (distance) P-C4' energy: -29.849
flat angles C4'-P-C4' energy: -33.767
flat angles P-C4'-P energy: -21.584
tors. eta vs tors. theta energy: -48.831
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: 2
=====================================
Write number: 407
Temperature: 1.000000
Total energy: -571.974612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.974612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.538319 (E_RNA)
where:
Base-Base interactions energy: -412.424
where: short stacking energy: -162.540
Base-Backbone interact. energy: -0.320
local terms energy: -160.269890
where:
bonds (distance) C4'-P energy: -30.354
bonds (distance) P-C4' energy: -29.906
flat angles C4'-P-C4' energy: -29.794
flat angles P-C4'-P energy: -21.258
tors. eta vs tors. theta energy: -48.957
Dist. restrs. and SS energy: 0.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 407
Temperature: 1.050000
Total energy: -568.983773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.983773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.476682 (E_RNA)
where:
Base-Base interactions energy: -409.469
where: short stacking energy: -161.097
Base-Backbone interact. energy: -0.007
local terms energy: -160.515262
where:
bonds (distance) C4'-P energy: -26.919
bonds (distance) P-C4' energy: -32.293
flat angles C4'-P-C4' energy: -31.566
flat angles P-C4'-P energy: -25.590
tors. eta vs tors. theta energy: -44.147
Dist. restrs. and SS energy: 0.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 407
Temperature: 1.100000
Total energy: -559.138156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.138156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.522798 (E_RNA)
where:
Base-Base interactions energy: -403.816
where: short stacking energy: -160.767
Base-Backbone interact. energy: -0.001
local terms energy: -155.705801
where:
bonds (distance) C4'-P energy: -19.821
bonds (distance) P-C4' energy: -31.391
flat angles C4'-P-C4' energy: -31.423
flat angles P-C4'-P energy: -22.669
tors. eta vs tors. theta energy: -50.402
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: 407
Temperature: 1.150000
Total energy: -564.344902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.344902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.608626 (E_RNA)
where:
Base-Base interactions energy: -414.788
where: short stacking energy: -167.865
Base-Backbone interact. energy: -0.160
local terms energy: -149.660654
where:
bonds (distance) C4'-P energy: -25.256
bonds (distance) P-C4' energy: -21.808
flat angles C4'-P-C4' energy: -32.844
flat angles P-C4'-P energy: -20.720
tors. eta vs tors. theta energy: -49.033
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 407
Temperature: 1.200000
Total energy: -546.911214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.911214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.074791 (E_RNA)
where:
Base-Base interactions energy: -397.372
where: short stacking energy: -157.339
Base-Backbone interact. energy: -0.200
local terms energy: -149.844464
where:
bonds (distance) C4'-P energy: -23.368
bonds (distance) P-C4' energy: -24.147
flat angles C4'-P-C4' energy: -34.117
flat angles P-C4'-P energy: -22.150
tors. eta vs tors. theta energy: -46.063
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 407
Temperature: 1.250000
Total energy: -552.108350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.108350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.772822 (E_RNA)
where:
Base-Base interactions energy: -397.552
where: short stacking energy: -152.782
Base-Backbone interact. energy: -0.158
local terms energy: -155.062225
where:
bonds (distance) C4'-P energy: -25.374
bonds (distance) P-C4' energy: -27.498
flat angles C4'-P-C4' energy: -30.759
flat angles P-C4'-P energy: -25.043
tors. eta vs tors. theta energy: -46.388
Dist. restrs. and SS energy: 0.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 407
Temperature: 1.300000
Total energy: -523.280196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.280196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.761266 (E_RNA)
where:
Base-Base interactions energy: -388.494
where: short stacking energy: -152.697
Base-Backbone interact. energy: -0.008
local terms energy: -135.260051
where:
bonds (distance) C4'-P energy: -20.434
bonds (distance) P-C4' energy: -20.300
flat angles C4'-P-C4' energy: -32.591
flat angles P-C4'-P energy: -19.325
tors. eta vs tors. theta energy: -42.610
Dist. restrs. and SS energy: 0.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 407
Temperature: 1.350000
Total energy: -466.474238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.474238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.838720 (E_RNA)
where:
Base-Base interactions energy: -348.335
where: short stacking energy: -128.394
Base-Backbone interact. energy: 3.923
local terms energy: -122.426204
where:
bonds (distance) C4'-P energy: -12.961
bonds (distance) P-C4' energy: -25.218
flat angles C4'-P-C4' energy: -30.764
flat angles P-C4'-P energy: -20.724
tors. eta vs tors. theta energy: -32.760
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 408
Temperature: 0.900000
Total energy: -587.498563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.498563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.798302 (E_RNA)
where:
Base-Base interactions energy: -425.235
where: short stacking energy: -169.201
Base-Backbone interact. energy: -0.001
local terms energy: -162.561975
where:
bonds (distance) C4'-P energy: -26.383
bonds (distance) P-C4' energy: -31.391
flat angles C4'-P-C4' energy: -32.639
flat angles P-C4'-P energy: -24.565
tors. eta vs tors. theta energy: -47.583
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: 7
=====================================
Write number: 408
Temperature: 0.950000
Total energy: -582.974614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.974614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.067780 (E_RNA)
where:
Base-Base interactions energy: -414.009
where: short stacking energy: -164.100
Base-Backbone interact. energy: -0.000
local terms energy: -169.058408
where:
bonds (distance) C4'-P energy: -28.206
bonds (distance) P-C4' energy: -32.704
flat angles C4'-P-C4' energy: -32.973
flat angles P-C4'-P energy: -26.212
tors. eta vs tors. theta energy: -48.964
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: 5
=====================================
Write number: 408
Temperature: 1.000000
Total energy: -588.484836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.484836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.729196 (E_RNA)
where:
Base-Base interactions energy: -418.722
where: short stacking energy: -165.407
Base-Backbone interact. energy: -0.280
local terms energy: -169.726383
where:
bonds (distance) C4'-P energy: -28.328
bonds (distance) P-C4' energy: -31.581
flat angles C4'-P-C4' energy: -36.572
flat angles P-C4'-P energy: -24.309
tors. eta vs tors. theta energy: -48.937
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: 4, replica: 2
=====================================
Write number: 408
Temperature: 1.050000
Total energy: -564.306170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.306170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.364123 (E_RNA)
where:
Base-Base interactions energy: -407.999
where: short stacking energy: -162.069
Base-Backbone interact. energy: -0.576
local terms energy: -155.788325
where:
bonds (distance) C4'-P energy: -29.368
bonds (distance) P-C4' energy: -22.287
flat angles C4'-P-C4' energy: -35.594
flat angles P-C4'-P energy: -22.410
tors. eta vs tors. theta energy: -46.130
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 408
Temperature: 1.100000
Total energy: -559.068589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.068589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.214661 (E_RNA)
where:
Base-Base interactions energy: -411.906
where: short stacking energy: -165.938
Base-Backbone interact. energy: -0.012
local terms energy: -147.297068
where:
bonds (distance) C4'-P energy: -26.402
bonds (distance) P-C4' energy: -23.286
flat angles C4'-P-C4' energy: -28.025
flat angles P-C4'-P energy: -20.398
tors. eta vs tors. theta energy: -49.187
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 408
Temperature: 1.150000
Total energy: -558.814003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.814003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.979579 (E_RNA)
where:
Base-Base interactions energy: -416.138
where: short stacking energy: -169.929
Base-Backbone interact. energy: -0.005
local terms energy: -142.836291
where:
bonds (distance) C4'-P energy: -13.991
bonds (distance) P-C4' energy: -25.844
flat angles C4'-P-C4' energy: -31.845
flat angles P-C4'-P energy: -23.387
tors. eta vs tors. theta energy: -47.769
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: 7, replica: 3
=====================================
Write number: 408
Temperature: 1.200000
Total energy: -565.455240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.455240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.652537 (E_RNA)
where:
Base-Base interactions energy: -412.131
where: short stacking energy: -161.867
Base-Backbone interact. energy: -0.234
local terms energy: -153.287376
where:
bonds (distance) C4'-P energy: -28.225
bonds (distance) P-C4' energy: -24.477
flat angles C4'-P-C4' energy: -33.010
flat angles P-C4'-P energy: -20.047
tors. eta vs tors. theta energy: -47.528
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: 8, replica: 8
=====================================
Write number: 408
Temperature: 1.250000
Total energy: -524.962299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.962299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.372845 (E_RNA)
where:
Base-Base interactions energy: -384.281
where: short stacking energy: -154.022
Base-Backbone interact. energy: -0.001
local terms energy: -141.090513
where:
bonds (distance) C4'-P energy: -24.383
bonds (distance) P-C4' energy: -29.231
flat angles C4'-P-C4' energy: -23.095
flat angles P-C4'-P energy: -20.364
tors. eta vs tors. theta energy: -44.019
Dist. restrs. and SS energy: 0.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 408
Temperature: 1.300000
Total energy: -528.400528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.400528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.702384 (E_RNA)
where:
Base-Base interactions energy: -392.397
where: short stacking energy: -150.340
Base-Backbone interact. energy: -0.493
local terms energy: -135.811587
where:
bonds (distance) C4'-P energy: -22.405
bonds (distance) P-C4' energy: -24.959
flat angles C4'-P-C4' energy: -25.182
flat angles P-C4'-P energy: -20.392
tors. eta vs tors. theta energy: -42.874
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: 10, replica: 10
=====================================
Write number: 408
Temperature: 1.350000
Total energy: -467.254725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.254725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.046783 (E_RNA)
where:
Base-Base interactions energy: -339.187
where: short stacking energy: -130.450
Base-Backbone interact. energy: 2.350
local terms energy: -131.210112
where:
bonds (distance) C4'-P energy: -20.720
bonds (distance) P-C4' energy: -28.108
flat angles C4'-P-C4' energy: -26.968
flat angles P-C4'-P energy: -20.900
tors. eta vs tors. theta energy: -34.514
Dist. restrs. and SS energy: 0.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 409
Temperature: 0.900000
Total energy: -588.980301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.980301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.408270 (E_RNA)
where:
Base-Base interactions energy: -428.940
where: short stacking energy: -168.409
Base-Backbone interact. energy: -0.021
local terms energy: -161.293366
where:
bonds (distance) C4'-P energy: -25.859
bonds (distance) P-C4' energy: -30.837
flat angles C4'-P-C4' energy: -28.490
flat angles P-C4'-P energy: -26.359
tors. eta vs tors. theta energy: -49.749
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.846 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 409
Temperature: 0.950000
Total energy: -585.432156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.432156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.554805 (E_RNA)
where:
Base-Base interactions energy: -427.322
where: short stacking energy: -172.205
Base-Backbone interact. energy: -0.002
local terms energy: -159.133931
where:
bonds (distance) C4'-P energy: -22.698
bonds (distance) P-C4' energy: -29.551
flat angles C4'-P-C4' energy: -32.514
flat angles P-C4'-P energy: -23.335
tors. eta vs tors. theta energy: -51.035
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.903 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 409
Temperature: 1.000000
Total energy: -577.994030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.994030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.175814 (E_RNA)
where:
Base-Base interactions energy: -416.911
where: short stacking energy: -166.308
Base-Backbone interact. energy: -0.003
local terms energy: -161.261471
where:
bonds (distance) C4'-P energy: -26.861
bonds (distance) P-C4' energy: -30.263
flat angles C4'-P-C4' energy: -33.167
flat angles P-C4'-P energy: -22.458
tors. eta vs tors. theta energy: -48.512
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: 409
Temperature: 1.050000
Total energy: -561.505569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.505569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.841037 (E_RNA)
where:
Base-Base interactions energy: -419.034
where: short stacking energy: -163.145
Base-Backbone interact. energy: -0.001
local terms energy: -142.805914
where:
bonds (distance) C4'-P energy: -20.131
bonds (distance) P-C4' energy: -24.189
flat angles C4'-P-C4' energy: -29.367
flat angles P-C4'-P energy: -24.919
tors. eta vs tors. theta energy: -44.199
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 409
Temperature: 1.100000
Total energy: -561.463329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.463329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.477885 (E_RNA)
where:
Base-Base interactions energy: -412.878
where: short stacking energy: -159.578
Base-Backbone interact. energy: -0.306
local terms energy: -148.402264
where:
bonds (distance) C4'-P energy: -20.489
bonds (distance) P-C4' energy: -31.073
flat angles C4'-P-C4' energy: -31.840
flat angles P-C4'-P energy: -19.088
tors. eta vs tors. theta energy: -45.912
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 409
Temperature: 1.150000
Total energy: -545.832716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.832716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.883056 (E_RNA)
where:
Base-Base interactions energy: -402.201
where: short stacking energy: -157.957
Base-Backbone interact. energy: 3.421
local terms energy: -147.103250
where:
bonds (distance) C4'-P energy: -18.927
bonds (distance) P-C4' energy: -29.032
flat angles C4'-P-C4' energy: -31.195
flat angles P-C4'-P energy: -23.079
tors. eta vs tors. theta energy: -44.871
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: 7, replica: 4
=====================================
Write number: 409
Temperature: 1.200000
Total energy: -539.939664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.939664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.954624 (E_RNA)
where:
Base-Base interactions energy: -402.311
where: short stacking energy: -155.475
Base-Backbone interact. energy: -0.033
local terms energy: -138.063118
where:
bonds (distance) C4'-P energy: -26.115
bonds (distance) P-C4' energy: -21.039
flat angles C4'-P-C4' energy: -27.096
flat angles P-C4'-P energy: -18.478
tors. eta vs tors. theta energy: -45.335
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 409
Temperature: 1.250000
Total energy: -519.077547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.077547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.686776 (E_RNA)
where:
Base-Base interactions energy: -394.422
where: short stacking energy: -155.253
Base-Backbone interact. energy: -0.298
local terms energy: -124.967176
where:
bonds (distance) C4'-P energy: -20.628
bonds (distance) P-C4' energy: -23.150
flat angles C4'-P-C4' energy: -25.128
flat angles P-C4'-P energy: -14.149
tors. eta vs tors. theta energy: -41.911
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: 8
=====================================
Write number: 409
Temperature: 1.300000
Total energy: -512.132226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.132226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.598808 (E_RNA)
where:
Base-Base interactions energy: -377.727
where: short stacking energy: -151.379
Base-Backbone interact. energy: -0.303
local terms energy: -134.569202
where:
bonds (distance) C4'-P energy: -19.188
bonds (distance) P-C4' energy: -22.008
flat angles C4'-P-C4' energy: -27.996
flat angles P-C4'-P energy: -21.703
tors. eta vs tors. theta energy: -43.674
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: 10
=====================================
Write number: 409
Temperature: 1.350000
Total energy: -482.968663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.968663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.556540 (E_RNA)
where:
Base-Base interactions energy: -352.791
where: short stacking energy: -132.788
Base-Backbone interact. energy: -0.125
local terms energy: -133.640129
where:
bonds (distance) C4'-P energy: -25.721
bonds (distance) P-C4' energy: -32.238
flat angles C4'-P-C4' energy: -20.935
flat angles P-C4'-P energy: -18.919
tors. eta vs tors. theta energy: -35.826
Dist. restrs. and SS energy: 3.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 410
Temperature: 0.900000
Total energy: -597.107495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.107495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.312270 (E_RNA)
where:
Base-Base interactions energy: -430.287
where: short stacking energy: -173.051
Base-Backbone interact. energy: -0.157
local terms energy: -166.868178
where:
bonds (distance) C4'-P energy: -31.504
bonds (distance) P-C4' energy: -27.256
flat angles C4'-P-C4' energy: -35.299
flat angles P-C4'-P energy: -23.004
tors. eta vs tors. theta energy: -49.805
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 410
Temperature: 0.950000
Total energy: -582.512156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.512156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.657159 (E_RNA)
where:
Base-Base interactions energy: -421.133
where: short stacking energy: -165.220
Base-Backbone interact. energy: 0.051
local terms energy: -161.575055
where:
bonds (distance) C4'-P energy: -24.182
bonds (distance) P-C4' energy: -29.355
flat angles C4'-P-C4' energy: -33.501
flat angles P-C4'-P energy: -23.791
tors. eta vs tors. theta energy: -50.746
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: 410
Temperature: 1.000000
Total energy: -568.384545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.384545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.491585 (E_RNA)
where:
Base-Base interactions energy: -422.666
where: short stacking energy: -162.593
Base-Backbone interact. energy: 0.154
local terms energy: -145.979347
where:
bonds (distance) C4'-P energy: -23.126
bonds (distance) P-C4' energy: -29.660
flat angles C4'-P-C4' energy: -33.436
flat angles P-C4'-P energy: -15.935
tors. eta vs tors. theta energy: -43.822
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: 4, replica: 7
=====================================
Write number: 410
Temperature: 1.050000
Total energy: -571.737515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.737515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.199023 (E_RNA)
where:
Base-Base interactions energy: -410.108
where: short stacking energy: -162.002
Base-Backbone interact. energy: 0.214
local terms energy: -162.304550
where:
bonds (distance) C4'-P energy: -23.856
bonds (distance) P-C4' energy: -33.240
flat angles C4'-P-C4' energy: -32.792
flat angles P-C4'-P energy: -21.289
tors. eta vs tors. theta energy: -51.128
Dist. restrs. and SS energy: 0.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 410
Temperature: 1.100000
Total energy: -551.734750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.734750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.211796 (E_RNA)
where:
Base-Base interactions energy: -394.750
where: short stacking energy: -153.196
Base-Backbone interact. energy: -0.332
local terms energy: -157.129721
where:
bonds (distance) C4'-P energy: -24.446
bonds (distance) P-C4' energy: -29.334
flat angles C4'-P-C4' energy: -32.895
flat angles P-C4'-P energy: -24.664
tors. eta vs tors. theta energy: -45.790
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: 3
=====================================
Write number: 410
Temperature: 1.150000
Total energy: -556.131232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.131232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.225802 (E_RNA)
where:
Base-Base interactions energy: -406.771
where: short stacking energy: -152.654
Base-Backbone interact. energy: -0.050
local terms energy: -149.405223
where:
bonds (distance) C4'-P energy: -27.974
bonds (distance) P-C4' energy: -26.883
flat angles C4'-P-C4' energy: -32.391
flat angles P-C4'-P energy: -18.186
tors. eta vs tors. theta energy: -43.971
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: 7, replica: 1
=====================================
Write number: 410
Temperature: 1.200000
Total energy: -523.743424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.743424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.028465 (E_RNA)
where:
Base-Base interactions energy: -384.308
where: short stacking energy: -145.083
Base-Backbone interact. energy: -0.004
local terms energy: -139.716177
where:
bonds (distance) C4'-P energy: -26.939
bonds (distance) P-C4' energy: -24.806
flat angles C4'-P-C4' energy: -27.344
flat angles P-C4'-P energy: -15.516
tors. eta vs tors. theta energy: -45.112
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 410
Temperature: 1.250000
Total energy: -525.802444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.802444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.062619 (E_RNA)
where:
Base-Base interactions energy: -385.937
where: short stacking energy: -151.616
Base-Backbone interact. energy: -0.001
local terms energy: -140.124798
where:
bonds (distance) C4'-P energy: -21.635
bonds (distance) P-C4' energy: -27.323
flat angles C4'-P-C4' energy: -25.436
flat angles P-C4'-P energy: -21.332
tors. eta vs tors. theta energy: -44.399
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 410
Temperature: 1.300000
Total energy: -476.320634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.320634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.922933 (E_RNA)
where:
Base-Base interactions energy: -353.023
where: short stacking energy: -133.889
Base-Backbone interact. energy: 0.435
local terms energy: -128.334430
where:
bonds (distance) C4'-P energy: -20.634
bonds (distance) P-C4' energy: -26.496
flat angles C4'-P-C4' energy: -26.186
flat angles P-C4'-P energy: -19.550
tors. eta vs tors. theta energy: -35.468
Dist. restrs. and SS energy: 4.602 (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: 8
=====================================
Write number: 410
Temperature: 1.350000
Total energy: -515.810879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.810879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.097941 (E_RNA)
where:
Base-Base interactions energy: -375.948
where: short stacking energy: -144.971
Base-Backbone interact. energy: -0.081
local terms energy: -140.069412
where:
bonds (distance) C4'-P energy: -22.321
bonds (distance) P-C4' energy: -26.859
flat angles C4'-P-C4' energy: -26.123
flat angles P-C4'-P energy: -23.388
tors. eta vs tors. theta energy: -41.378
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: 1, replica: 6
=====================================
Write number: 411
Temperature: 0.900000
Total energy: -591.705675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.705675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.892388 (E_RNA)
where:
Base-Base interactions energy: -426.122
where: short stacking energy: -174.968
Base-Backbone interact. energy: 0.044
local terms energy: -165.814474
where:
bonds (distance) C4'-P energy: -30.566
bonds (distance) P-C4' energy: -28.926
flat angles C4'-P-C4' energy: -29.258
flat angles P-C4'-P energy: -28.467
tors. eta vs tors. theta energy: -48.599
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: 9
=====================================
Write number: 411
Temperature: 0.950000
Total energy: -576.519496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.519496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.653411 (E_RNA)
where:
Base-Base interactions energy: -411.260
where: short stacking energy: -162.618
Base-Backbone interact. energy: -0.149
local terms energy: -165.244532
where:
bonds (distance) C4'-P energy: -27.887
bonds (distance) P-C4' energy: -28.202
flat angles C4'-P-C4' energy: -33.063
flat angles P-C4'-P energy: -25.612
tors. eta vs tors. theta energy: -50.480
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: 5
=====================================
Write number: 411
Temperature: 1.000000
Total energy: -570.758648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.758648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.368361 (E_RNA)
where:
Base-Base interactions energy: -422.091
where: short stacking energy: -175.180
Base-Backbone interact. energy: -0.010
local terms energy: -149.267450
where:
bonds (distance) C4'-P energy: -21.558
bonds (distance) P-C4' energy: -24.052
flat angles C4'-P-C4' energy: -34.281
flat angles P-C4'-P energy: -22.072
tors. eta vs tors. theta energy: -47.306
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: 4, replica: 2
=====================================
Write number: 411
Temperature: 1.050000
Total energy: -550.512040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.512040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.732652 (E_RNA)
where:
Base-Base interactions energy: -408.720
where: short stacking energy: -160.710
Base-Backbone interact. energy: -0.029
local terms energy: -141.982957
where:
bonds (distance) C4'-P energy: -26.044
bonds (distance) P-C4' energy: -22.713
flat angles C4'-P-C4' energy: -30.425
flat angles P-C4'-P energy: -21.514
tors. eta vs tors. theta energy: -41.287
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: 7
=====================================
Write number: 411
Temperature: 1.100000
Total energy: -567.559942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.559942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.965921 (E_RNA)
where:
Base-Base interactions energy: -408.807
where: short stacking energy: -168.364
Base-Backbone interact. energy: -0.003
local terms energy: -159.155702
where:
bonds (distance) C4'-P energy: -29.339
bonds (distance) P-C4' energy: -27.398
flat angles C4'-P-C4' energy: -33.813
flat angles P-C4'-P energy: -18.846
tors. eta vs tors. theta energy: -49.760
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: 411
Temperature: 1.150000
Total energy: -555.066123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.066123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.556747 (E_RNA)
where:
Base-Base interactions energy: -401.629
where: short stacking energy: -159.789
Base-Backbone interact. energy: -0.000
local terms energy: -153.927409
where:
bonds (distance) C4'-P energy: -27.861
bonds (distance) P-C4' energy: -29.230
flat angles C4'-P-C4' energy: -31.614
flat angles P-C4'-P energy: -19.649
tors. eta vs tors. theta energy: -45.574
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: 1
=====================================
Write number: 411
Temperature: 1.200000
Total energy: -528.701437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.701437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.939619 (E_RNA)
where:
Base-Base interactions energy: -388.686
where: short stacking energy: -149.098
Base-Backbone interact. energy: -0.188
local terms energy: -140.065329
where:
bonds (distance) C4'-P energy: -23.605
bonds (distance) P-C4' energy: -30.513
flat angles C4'-P-C4' energy: -27.243
flat angles P-C4'-P energy: -16.758
tors. eta vs tors. theta energy: -41.947
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 411
Temperature: 1.250000
Total energy: -534.002809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.002809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.285290 (E_RNA)
where:
Base-Base interactions energy: -398.543
where: short stacking energy: -156.097
Base-Backbone interact. energy: -0.002
local terms energy: -135.740293
where:
bonds (distance) C4'-P energy: -21.601
bonds (distance) P-C4' energy: -16.681
flat angles C4'-P-C4' energy: -29.935
flat angles P-C4'-P energy: -22.276
tors. eta vs tors. theta energy: -45.248
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: 10
=====================================
Write number: 411
Temperature: 1.300000
Total energy: -467.393339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.393339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.536001 (E_RNA)
where:
Base-Base interactions energy: -354.326
where: short stacking energy: -134.073
Base-Backbone interact. energy: 0.468
local terms energy: -117.678560
where:
bonds (distance) C4'-P energy: -17.904
bonds (distance) P-C4' energy: -10.546
flat angles C4'-P-C4' energy: -28.782
flat angles P-C4'-P energy: -22.606
tors. eta vs tors. theta energy: -37.840
Dist. restrs. and SS energy: 4.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 411
Temperature: 1.350000
Total energy: -519.075034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.075034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.882805 (E_RNA)
where:
Base-Base interactions energy: -387.898
where: short stacking energy: -152.827
Base-Backbone interact. energy: -0.079
local terms energy: -131.906159
where:
bonds (distance) C4'-P energy: -24.717
bonds (distance) P-C4' energy: -15.238
flat angles C4'-P-C4' energy: -28.165
flat angles P-C4'-P energy: -18.881
tors. eta vs tors. theta energy: -44.905
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: 1, replica: 6
=====================================
Write number: 412
Temperature: 0.900000
Total energy: -602.753720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.753720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.931947 (E_RNA)
where:
Base-Base interactions energy: -432.276
where: short stacking energy: -177.165
Base-Backbone interact. energy: -0.002
local terms energy: -170.653995
where:
bonds (distance) C4'-P energy: -32.963
bonds (distance) P-C4' energy: -30.633
flat angles C4'-P-C4' energy: -34.052
flat angles P-C4'-P energy: -23.714
tors. eta vs tors. theta energy: -49.292
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 412
Temperature: 0.950000
Total energy: -581.217884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.217884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.581072 (E_RNA)
where:
Base-Base interactions energy: -423.017
where: short stacking energy: -169.850
Base-Backbone interact. energy: -0.589
local terms energy: -157.974722
where:
bonds (distance) C4'-P energy: -28.202
bonds (distance) P-C4' energy: -22.360
flat angles C4'-P-C4' energy: -33.115
flat angles P-C4'-P energy: -25.348
tors. eta vs tors. theta energy: -48.950
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: 2
=====================================
Write number: 412
Temperature: 1.000000
Total energy: -563.069997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.069997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.285059 (E_RNA)
where:
Base-Base interactions energy: -410.371
where: short stacking energy: -160.656
Base-Backbone interact. energy: -0.057
local terms energy: -157.936588
where:
bonds (distance) C4'-P energy: -18.679
bonds (distance) P-C4' energy: -32.279
flat angles C4'-P-C4' energy: -34.792
flat angles P-C4'-P energy: -24.851
tors. eta vs tors. theta energy: -47.335
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.080 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 412
Temperature: 1.050000
Total energy: -568.992470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.992470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.454225 (E_RNA)
where:
Base-Base interactions energy: -410.066
where: short stacking energy: -161.374
Base-Backbone interact. energy: -0.008
local terms energy: -159.380854
where:
bonds (distance) C4'-P energy: -28.280
bonds (distance) P-C4' energy: -31.429
flat angles C4'-P-C4' energy: -29.218
flat angles P-C4'-P energy: -25.112
tors. eta vs tors. theta energy: -45.343
Dist. restrs. and SS energy: 0.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 412
Temperature: 1.100000
Total energy: -560.652377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.652377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.839881 (E_RNA)
where:
Base-Base interactions energy: -404.693
where: short stacking energy: -158.821
Base-Backbone interact. energy: -0.002
local terms energy: -156.144621
where:
bonds (distance) C4'-P energy: -29.729
bonds (distance) P-C4' energy: -21.199
flat angles C4'-P-C4' energy: -32.694
flat angles P-C4'-P energy: -26.268
tors. eta vs tors. theta energy: -46.254
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 412
Temperature: 1.150000
Total energy: -569.381862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.381862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.028879 (E_RNA)
where:
Base-Base interactions energy: -405.953
where: short stacking energy: -161.281
Base-Backbone interact. energy: -0.083
local terms energy: -163.993223
where:
bonds (distance) C4'-P energy: -30.878
bonds (distance) P-C4' energy: -29.489
flat angles C4'-P-C4' energy: -31.346
flat angles P-C4'-P energy: -23.721
tors. eta vs tors. theta energy: -48.558
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: 4
=====================================
Write number: 412
Temperature: 1.200000
Total energy: -551.313619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.313619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.739422 (E_RNA)
where:
Base-Base interactions energy: -411.076
where: short stacking energy: -166.136
Base-Backbone interact. energy: -0.162
local terms energy: -140.501653
where:
bonds (distance) C4'-P energy: -21.412
bonds (distance) P-C4' energy: -23.547
flat angles C4'-P-C4' energy: -29.678
flat angles P-C4'-P energy: -18.539
tors. eta vs tors. theta energy: -47.326
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: 8, replica: 1
=====================================
Write number: 412
Temperature: 1.250000
Total energy: -528.474724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.474724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.050575 (E_RNA)
where:
Base-Base interactions energy: -393.724
where: short stacking energy: -154.954
Base-Backbone interact. energy: -0.135
local terms energy: -135.191625
where:
bonds (distance) C4'-P energy: -17.586
bonds (distance) P-C4' energy: -26.733
flat angles C4'-P-C4' energy: -31.950
flat angles P-C4'-P energy: -16.273
tors. eta vs tors. theta energy: -42.650
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: 9, replica: 8
=====================================
Write number: 412
Temperature: 1.300000
Total energy: -515.949194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.949194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.166315 (E_RNA)
where:
Base-Base interactions energy: -390.795
where: short stacking energy: -149.071
Base-Backbone interact. energy: -0.019
local terms energy: -125.352461
where:
bonds (distance) C4'-P energy: -22.467
bonds (distance) P-C4' energy: -16.102
flat angles C4'-P-C4' energy: -26.980
flat angles P-C4'-P energy: -14.166
tors. eta vs tors. theta energy: -45.637
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: 10, replica: 10
=====================================
Write number: 412
Temperature: 1.350000
Total energy: -453.141186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.141186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.667064 (E_RNA)
where:
Base-Base interactions energy: -330.633
where: short stacking energy: -121.623
Base-Backbone interact. energy: -0.363
local terms energy: -123.671703
where:
bonds (distance) C4'-P energy: -26.238
bonds (distance) P-C4' energy: -20.523
flat angles C4'-P-C4' energy: -26.830
flat angles P-C4'-P energy: -18.839
tors. eta vs tors. theta energy: -31.242
Dist. restrs. and SS energy: 1.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 413
Temperature: 0.900000
Total energy: -596.463955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.463955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.700990 (E_RNA)
where:
Base-Base interactions energy: -427.215
where: short stacking energy: -175.416
Base-Backbone interact. energy: -0.001
local terms energy: -169.485367
where:
bonds (distance) C4'-P energy: -24.309
bonds (distance) P-C4' energy: -34.607
flat angles C4'-P-C4' energy: -33.688
flat angles P-C4'-P energy: -27.294
tors. eta vs tors. theta energy: -49.587
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 413
Temperature: 0.950000
Total energy: -580.246445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.246445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.421521 (E_RNA)
where:
Base-Base interactions energy: -420.429
where: short stacking energy: -166.021
Base-Backbone interact. energy: -0.002
local terms energy: -159.990003
where:
bonds (distance) C4'-P energy: -28.891
bonds (distance) P-C4' energy: -31.746
flat angles C4'-P-C4' energy: -29.480
flat angles P-C4'-P energy: -22.944
tors. eta vs tors. theta energy: -46.928
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: 3, replica: 9
=====================================
Write number: 413
Temperature: 1.000000
Total energy: -576.229351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.229351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.774003 (E_RNA)
where:
Base-Base interactions energy: -425.240
where: short stacking energy: -164.415
Base-Backbone interact. energy: -0.001
local terms energy: -151.532425
where:
bonds (distance) C4'-P energy: -25.829
bonds (distance) P-C4' energy: -27.515
flat angles C4'-P-C4' energy: -26.814
flat angles P-C4'-P energy: -22.412
tors. eta vs tors. theta energy: -48.962
Dist. restrs. and SS energy: 0.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 413
Temperature: 1.050000
Total energy: -563.551732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.551732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.981848 (E_RNA)
where:
Base-Base interactions energy: -409.372
where: short stacking energy: -169.638
Base-Backbone interact. energy: -0.137
local terms energy: -154.472758
where:
bonds (distance) C4'-P energy: -30.880
bonds (distance) P-C4' energy: -23.430
flat angles C4'-P-C4' energy: -29.389
flat angles P-C4'-P energy: -23.004
tors. eta vs tors. theta energy: -47.770
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: 5, replica: 3
=====================================
Write number: 413
Temperature: 1.100000
Total energy: -566.864803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.864803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.120084 (E_RNA)
where:
Base-Base interactions energy: -409.577
where: short stacking energy: -162.061
Base-Backbone interact. energy: -0.122
local terms energy: -157.420865
where:
bonds (distance) C4'-P energy: -28.789
bonds (distance) P-C4' energy: -27.876
flat angles C4'-P-C4' energy: -33.810
flat angles P-C4'-P energy: -19.820
tors. eta vs tors. theta energy: -47.126
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 413
Temperature: 1.150000
Total energy: -551.430042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.430042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.919757 (E_RNA)
where:
Base-Base interactions energy: -397.389
where: short stacking energy: -158.357
Base-Backbone interact. energy: -0.001
local terms energy: -154.530103
where:
bonds (distance) C4'-P energy: -27.443
bonds (distance) P-C4' energy: -30.320
flat angles C4'-P-C4' energy: -26.567
flat angles P-C4'-P energy: -22.367
tors. eta vs tors. theta energy: -47.833
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: 7, replica: 4
=====================================
Write number: 413
Temperature: 1.200000
Total energy: -544.100554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.100554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.197417 (E_RNA)
where:
Base-Base interactions energy: -391.781
where: short stacking energy: -152.872
Base-Backbone interact. energy: -0.158
local terms energy: -152.257641
where:
bonds (distance) C4'-P energy: -23.801
bonds (distance) P-C4' energy: -25.161
flat angles C4'-P-C4' energy: -33.067
flat angles P-C4'-P energy: -24.275
tors. eta vs tors. theta energy: -45.952
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: 8, replica: 8
=====================================
Write number: 413
Temperature: 1.250000
Total energy: -536.302154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.302154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.632525 (E_RNA)
where:
Base-Base interactions energy: -390.134
where: short stacking energy: -149.827
Base-Backbone interact. energy: -0.167
local terms energy: -146.331169
where:
bonds (distance) C4'-P energy: -18.241
bonds (distance) P-C4' energy: -22.100
flat angles C4'-P-C4' energy: -33.999
flat angles P-C4'-P energy: -25.196
tors. eta vs tors. theta energy: -46.796
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 413
Temperature: 1.300000
Total energy: -520.917152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.917152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.311902 (E_RNA)
where:
Base-Base interactions energy: -379.386
where: short stacking energy: -151.233
Base-Backbone interact. energy: -0.050
local terms energy: -141.876313
where:
bonds (distance) C4'-P energy: -26.412
bonds (distance) P-C4' energy: -20.120
flat angles C4'-P-C4' energy: -30.003
flat angles P-C4'-P energy: -21.716
tors. eta vs tors. theta energy: -43.624
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: 10, replica: 10
=====================================
Write number: 413
Temperature: 1.350000
Total energy: -463.336871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.336871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.178715 (E_RNA)
where:
Base-Base interactions energy: -346.008
where: short stacking energy: -129.159
Base-Backbone interact. energy: 2.432
local terms energy: -121.093011
where:
bonds (distance) C4'-P energy: -21.293
bonds (distance) P-C4' energy: -25.771
flat angles C4'-P-C4' energy: -28.903
flat angles P-C4'-P energy: -12.807
tors. eta vs tors. theta energy: -32.319
Dist. restrs. and SS energy: 0.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 414
Temperature: 0.900000
Total energy: -592.237780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.237780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.834987 (E_RNA)
where:
Base-Base interactions energy: -419.195
where: short stacking energy: -171.380
Base-Backbone interact. energy: -0.861
local terms energy: -172.778616
where:
bonds (distance) C4'-P energy: -28.370
bonds (distance) P-C4' energy: -35.906
flat angles C4'-P-C4' energy: -33.405
flat angles P-C4'-P energy: -23.597
tors. eta vs tors. theta energy: -51.500
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: 6
=====================================
Write number: 414
Temperature: 0.950000
Total energy: -587.038901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.038901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.212695 (E_RNA)
where:
Base-Base interactions energy: -420.650
where: short stacking energy: -170.248
Base-Backbone interact. energy: -0.174
local terms energy: -166.388012
where:
bonds (distance) C4'-P energy: -24.549
bonds (distance) P-C4' energy: -32.221
flat angles C4'-P-C4' energy: -32.659
flat angles P-C4'-P energy: -23.918
tors. eta vs tors. theta energy: -53.040
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 414
Temperature: 1.000000
Total energy: -572.949023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.949023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.209387 (E_RNA)
where:
Base-Base interactions energy: -414.495
where: short stacking energy: -161.365
Base-Backbone interact. energy: -0.003
local terms energy: -158.711889
where:
bonds (distance) C4'-P energy: -31.343
bonds (distance) P-C4' energy: -29.713
flat angles C4'-P-C4' energy: -28.323
flat angles P-C4'-P energy: -23.644
tors. eta vs tors. theta energy: -45.688
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: 5
=====================================
Write number: 414
Temperature: 1.050000
Total energy: -562.025169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.025169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.249915 (E_RNA)
where:
Base-Base interactions energy: -409.050
where: short stacking energy: -167.160
Base-Backbone interact. energy: 0.684
local terms energy: -153.883997
where:
bonds (distance) C4'-P energy: -25.107
bonds (distance) P-C4' energy: -28.074
flat angles C4'-P-C4' energy: -31.068
flat angles P-C4'-P energy: -22.165
tors. eta vs tors. theta energy: -47.470
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: 7
=====================================
Write number: 414
Temperature: 1.100000
Total energy: -563.186046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.186046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.542853 (E_RNA)
where:
Base-Base interactions energy: -411.419
where: short stacking energy: -168.388
Base-Backbone interact. energy: -0.239
local terms energy: -151.884360
where:
bonds (distance) C4'-P energy: -20.637
bonds (distance) P-C4' energy: -28.262
flat angles C4'-P-C4' energy: -29.927
flat angles P-C4'-P energy: -26.005
tors. eta vs tors. theta energy: -47.054
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 414
Temperature: 1.150000
Total energy: -560.975979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.975979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.429182 (E_RNA)
where:
Base-Base interactions energy: -412.255
where: short stacking energy: -165.819
Base-Backbone interact. energy: -0.122
local terms energy: -149.051633
where:
bonds (distance) C4'-P energy: -25.684
bonds (distance) P-C4' energy: -22.084
flat angles C4'-P-C4' energy: -30.550
flat angles P-C4'-P energy: -21.748
tors. eta vs tors. theta energy: -48.986
Dist. restrs. and SS energy: 0.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 414
Temperature: 1.200000
Total energy: -542.422590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.422590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.195773 (E_RNA)
where:
Base-Base interactions energy: -397.837
where: short stacking energy: -157.432
Base-Backbone interact. energy: -0.001
local terms energy: -145.358269
where:
bonds (distance) C4'-P energy: -24.702
bonds (distance) P-C4' energy: -28.077
flat angles C4'-P-C4' energy: -27.149
flat angles P-C4'-P energy: -19.801
tors. eta vs tors. theta energy: -45.628
Dist. restrs. and SS energy: 0.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 414
Temperature: 1.250000
Total energy: -541.375889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.375889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.618095 (E_RNA)
where:
Base-Base interactions energy: -390.182
where: short stacking energy: -157.540
Base-Backbone interact. energy: -0.450
local terms energy: -150.986210
where:
bonds (distance) C4'-P energy: -23.045
bonds (distance) P-C4' energy: -27.486
flat angles C4'-P-C4' energy: -29.059
flat angles P-C4'-P energy: -22.514
tors. eta vs tors. theta energy: -48.882
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: 9, replica: 1
=====================================
Write number: 414
Temperature: 1.300000
Total energy: -530.317849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.317849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.607987 (E_RNA)
where:
Base-Base interactions energy: -395.184
where: short stacking energy: -151.296
Base-Backbone interact. energy: -0.003
local terms energy: -135.420882
where:
bonds (distance) C4'-P energy: -20.758
bonds (distance) P-C4' energy: -21.843
flat angles C4'-P-C4' energy: -27.811
flat angles P-C4'-P energy: -21.386
tors. eta vs tors. theta energy: -43.623
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 414
Temperature: 1.350000
Total energy: -458.846141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.846141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.226728 (E_RNA)
where:
Base-Base interactions energy: -341.922
where: short stacking energy: -125.702
Base-Backbone interact. energy: 0.116
local terms energy: -117.676606
where:
bonds (distance) C4'-P energy: -19.433
bonds (distance) P-C4' energy: -21.529
flat angles C4'-P-C4' energy: -25.384
flat angles P-C4'-P energy: -20.345
tors. eta vs tors. theta energy: -30.985
Dist. restrs. and SS energy: 0.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 415
Temperature: 0.900000
Total energy: -593.852915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.852915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.019448 (E_RNA)
where:
Base-Base interactions energy: -428.170
where: short stacking energy: -178.197
Base-Backbone interact. energy: -0.049
local terms energy: -167.346963
where:
bonds (distance) C4'-P energy: -31.841
bonds (distance) P-C4' energy: -31.927
flat angles C4'-P-C4' energy: -30.923
flat angles P-C4'-P energy: -22.488
tors. eta vs tors. theta energy: -50.168
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.546 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 415
Temperature: 0.950000
Total energy: -582.519675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.519675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.824195 (E_RNA)
where:
Base-Base interactions energy: -420.012
where: short stacking energy: -165.313
Base-Backbone interact. energy: -0.290
local terms energy: -162.522398
where:
bonds (distance) C4'-P energy: -24.316
bonds (distance) P-C4' energy: -31.105
flat angles C4'-P-C4' energy: -32.420
flat angles P-C4'-P energy: -25.130
tors. eta vs tors. theta energy: -49.551
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 415
Temperature: 1.000000
Total energy: -576.672085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.672085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.903397 (E_RNA)
where:
Base-Base interactions energy: -415.863
where: short stacking energy: -167.773
Base-Backbone interact. energy: -0.001
local terms energy: -161.039591
where:
bonds (distance) C4'-P energy: -29.082
bonds (distance) P-C4' energy: -27.266
flat angles C4'-P-C4' energy: -34.528
flat angles P-C4'-P energy: -22.083
tors. eta vs tors. theta energy: -48.081
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 415
Temperature: 1.050000
Total energy: -568.629542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.629542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.676087 (E_RNA)
where:
Base-Base interactions energy: -412.907
where: short stacking energy: -164.319
Base-Backbone interact. energy: -0.003
local terms energy: -155.766522
where:
bonds (distance) C4'-P energy: -24.468
bonds (distance) P-C4' energy: -28.572
flat angles C4'-P-C4' energy: -32.772
flat angles P-C4'-P energy: -19.303
tors. eta vs tors. theta energy: -50.652
Dist. restrs. and SS energy: 0.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 415
Temperature: 1.100000
Total energy: -570.365874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.365874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.459696 (E_RNA)
where:
Base-Base interactions energy: -418.148
where: short stacking energy: -162.942
Base-Backbone interact. energy: -0.010
local terms energy: -152.301413
where:
bonds (distance) C4'-P energy: -32.318
bonds (distance) P-C4' energy: -27.955
flat angles C4'-P-C4' energy: -28.623
flat angles P-C4'-P energy: -16.406
tors. eta vs tors. theta energy: -46.999
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 415
Temperature: 1.150000
Total energy: -546.909013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.909013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.075091 (E_RNA)
where:
Base-Base interactions energy: -403.018
where: short stacking energy: -157.869
Base-Backbone interact. energy: -0.002
local terms energy: -144.054379
where:
bonds (distance) C4'-P energy: -20.937
bonds (distance) P-C4' energy: -27.361
flat angles C4'-P-C4' energy: -28.717
flat angles P-C4'-P energy: -18.004
tors. eta vs tors. theta energy: -49.035
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: 7, replica: 8
=====================================
Write number: 415
Temperature: 1.200000
Total energy: -546.367733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.367733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.547518 (E_RNA)
where:
Base-Base interactions energy: -396.904
where: short stacking energy: -163.602
Base-Backbone interact. energy: -0.582
local terms energy: -149.062025
where:
bonds (distance) C4'-P energy: -22.330
bonds (distance) P-C4' energy: -29.217
flat angles C4'-P-C4' energy: -28.846
flat angles P-C4'-P energy: -19.472
tors. eta vs tors. theta energy: -49.197
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: 8, replica: 4
=====================================
Write number: 415
Temperature: 1.250000
Total energy: -539.347850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.347850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.645442 (E_RNA)
where:
Base-Base interactions energy: -408.422
where: short stacking energy: -159.476
Base-Backbone interact. energy: -0.008
local terms energy: -131.216130
where:
bonds (distance) C4'-P energy: -20.536
bonds (distance) P-C4' energy: -13.385
flat angles C4'-P-C4' energy: -30.779
flat angles P-C4'-P energy: -21.362
tors. eta vs tors. theta energy: -45.154
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: 9, replica: 1
=====================================
Write number: 415
Temperature: 1.300000
Total energy: -523.214431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.214431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.593722 (E_RNA)
where:
Base-Base interactions energy: -386.145
where: short stacking energy: -146.719
Base-Backbone interact. energy: -0.012
local terms energy: -137.436966
where:
bonds (distance) C4'-P energy: -25.830
bonds (distance) P-C4' energy: -20.322
flat angles C4'-P-C4' energy: -29.305
flat angles P-C4'-P energy: -19.926
tors. eta vs tors. theta energy: -42.053
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 415
Temperature: 1.350000
Total energy: -470.750071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.750071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.731541 (E_RNA)
where:
Base-Base interactions energy: -341.824
where: short stacking energy: -130.811
Base-Backbone interact. energy: -1.372
local terms energy: -132.534930
where:
bonds (distance) C4'-P energy: -18.854
bonds (distance) P-C4' energy: -30.922
flat angles C4'-P-C4' energy: -31.925
flat angles P-C4'-P energy: -16.875
tors. eta vs tors. theta energy: -33.959
Dist. restrs. and SS energy: 4.981 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 416
Temperature: 0.900000
Total energy: -589.861346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.861346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.081423 (E_RNA)
where:
Base-Base interactions energy: -422.599
where: short stacking energy: -169.532
Base-Backbone interact. energy: -0.000
local terms energy: -167.482327
where:
bonds (distance) C4'-P energy: -29.596
bonds (distance) P-C4' energy: -29.354
flat angles C4'-P-C4' energy: -33.491
flat angles P-C4'-P energy: -27.699
tors. eta vs tors. theta energy: -47.343
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 416
Temperature: 0.950000
Total energy: -582.125183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.125183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.374298 (E_RNA)
where:
Base-Base interactions energy: -420.148
where: short stacking energy: -162.130
Base-Backbone interact. energy: -0.002
local terms energy: -162.224140
where:
bonds (distance) C4'-P energy: -30.185
bonds (distance) P-C4' energy: -25.906
flat angles C4'-P-C4' energy: -34.170
flat angles P-C4'-P energy: -25.409
tors. eta vs tors. theta energy: -46.553
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 416
Temperature: 1.000000
Total energy: -576.678922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.678922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.844605 (E_RNA)
where:
Base-Base interactions energy: -418.821
where: short stacking energy: -173.203
Base-Backbone interact. energy: -0.242
local terms energy: -157.781570
where:
bonds (distance) C4'-P energy: -28.263
bonds (distance) P-C4' energy: -26.487
flat angles C4'-P-C4' energy: -31.847
flat angles P-C4'-P energy: -23.854
tors. eta vs tors. theta energy: -47.332
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 416
Temperature: 1.050000
Total energy: -561.100514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.100514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.383501 (E_RNA)
where:
Base-Base interactions energy: -414.668
where: short stacking energy: -158.442
Base-Backbone interact. energy: -0.044
local terms energy: -146.670944
where:
bonds (distance) C4'-P energy: -21.942
bonds (distance) P-C4' energy: -27.327
flat angles C4'-P-C4' energy: -29.649
flat angles P-C4'-P energy: -21.612
tors. eta vs tors. theta energy: -46.141
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: 5
=====================================
Write number: 416
Temperature: 1.100000
Total energy: -560.992697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.992697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.289011 (E_RNA)
where:
Base-Base interactions energy: -400.386
where: short stacking energy: -155.978
Base-Backbone interact. energy: -0.004
local terms energy: -161.338219
where:
bonds (distance) C4'-P energy: -27.099
bonds (distance) P-C4' energy: -33.389
flat angles C4'-P-C4' energy: -28.333
flat angles P-C4'-P energy: -24.968
tors. eta vs tors. theta energy: -47.550
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 416
Temperature: 1.150000
Total energy: -546.980983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.980983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.136772 (E_RNA)
where:
Base-Base interactions energy: -402.078
where: short stacking energy: -156.785
Base-Backbone interact. energy: -0.303
local terms energy: -144.755496
where:
bonds (distance) C4'-P energy: -25.010
bonds (distance) P-C4' energy: -25.549
flat angles C4'-P-C4' energy: -26.900
flat angles P-C4'-P energy: -21.529
tors. eta vs tors. theta energy: -45.767
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: 8
=====================================
Write number: 416
Temperature: 1.200000
Total energy: -534.440942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.440942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.635850 (E_RNA)
where:
Base-Base interactions energy: -398.985
where: short stacking energy: -151.547
Base-Backbone interact. energy: -0.838
local terms energy: -134.813108
where:
bonds (distance) C4'-P energy: -20.123
bonds (distance) P-C4' energy: -21.551
flat angles C4'-P-C4' energy: -28.555
flat angles P-C4'-P energy: -21.677
tors. eta vs tors. theta energy: -42.907
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: 8, replica: 4
=====================================
Write number: 416
Temperature: 1.250000
Total energy: -532.408087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.408087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.644631 (E_RNA)
where:
Base-Base interactions energy: -390.006
where: short stacking energy: -153.031
Base-Backbone interact. energy: -0.016
local terms energy: -142.622196
where:
bonds (distance) C4'-P energy: -24.860
bonds (distance) P-C4' energy: -25.635
flat angles C4'-P-C4' energy: -24.451
flat angles P-C4'-P energy: -22.808
tors. eta vs tors. theta energy: -44.868
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: 1
=====================================
Write number: 416
Temperature: 1.300000
Total energy: -525.112449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.112449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.629160 (E_RNA)
where:
Base-Base interactions energy: -379.147
where: short stacking energy: -153.881
Base-Backbone interact. energy: -0.002
local terms energy: -146.480230
where:
bonds (distance) C4'-P energy: -22.981
bonds (distance) P-C4' energy: -27.960
flat angles C4'-P-C4' energy: -25.924
flat angles P-C4'-P energy: -26.085
tors. eta vs tors. theta energy: -43.530
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: 10, replica: 10
=====================================
Write number: 416
Temperature: 1.350000
Total energy: -464.746914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.746914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.991045 (E_RNA)
where:
Base-Base interactions energy: -337.095
where: short stacking energy: -134.227
Base-Backbone interact. energy: 0.984
local terms energy: -129.880388
where:
bonds (distance) C4'-P energy: -25.388
bonds (distance) P-C4' energy: -21.681
flat angles C4'-P-C4' energy: -26.870
flat angles P-C4'-P energy: -20.882
tors. eta vs tors. theta energy: -35.059
Dist. restrs. and SS energy: 1.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 417
Temperature: 0.900000
Total energy: -595.513735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.513735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.598417 (E_RNA)
where:
Base-Base interactions energy: -426.105
where: short stacking energy: -173.831
Base-Backbone interact. energy: -0.011
local terms energy: -169.481624
where:
bonds (distance) C4'-P energy: -25.448
bonds (distance) P-C4' energy: -31.959
flat angles C4'-P-C4' energy: -34.639
flat angles P-C4'-P energy: -26.920
tors. eta vs tors. theta energy: -50.516
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: 7
=====================================
Write number: 417
Temperature: 0.950000
Total energy: -583.504904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.504904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.922698 (E_RNA)
where:
Base-Base interactions energy: -419.340
where: short stacking energy: -171.741
Base-Backbone interact. energy: -0.460
local terms energy: -164.122620
where:
bonds (distance) C4'-P energy: -28.301
bonds (distance) P-C4' energy: -27.123
flat angles C4'-P-C4' energy: -33.229
flat angles P-C4'-P energy: -24.635
tors. eta vs tors. theta energy: -50.835
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: 2
=====================================
Write number: 417
Temperature: 1.000000
Total energy: -580.228077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.228077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.336119 (E_RNA)
where:
Base-Base interactions energy: -413.333
where: short stacking energy: -163.593
Base-Backbone interact. energy: -0.053
local terms energy: -166.950224
where:
bonds (distance) C4'-P energy: -29.668
bonds (distance) P-C4' energy: -29.087
flat angles C4'-P-C4' energy: -33.611
flat angles P-C4'-P energy: -25.325
tors. eta vs tors. theta energy: -49.259
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 417
Temperature: 1.050000
Total energy: -562.682902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.682902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.900881 (E_RNA)
where:
Base-Base interactions energy: -407.659
where: short stacking energy: -155.624
Base-Backbone interact. energy: -0.039
local terms energy: -155.203432
where:
bonds (distance) C4'-P energy: -30.519
bonds (distance) P-C4' energy: -25.091
flat angles C4'-P-C4' energy: -29.358
flat angles P-C4'-P energy: -23.089
tors. eta vs tors. theta energy: -47.147
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: 6
=====================================
Write number: 417
Temperature: 1.100000
Total energy: -570.133969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.133969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.327986 (E_RNA)
where:
Base-Base interactions energy: -421.284
where: short stacking energy: -164.483
Base-Backbone interact. energy: -0.002
local terms energy: -149.042205
where:
bonds (distance) C4'-P energy: -26.586
bonds (distance) P-C4' energy: -26.768
flat angles C4'-P-C4' energy: -24.980
flat angles P-C4'-P energy: -23.000
tors. eta vs tors. theta energy: -47.709
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: 8
=====================================
Write number: 417
Temperature: 1.150000
Total energy: -545.714341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.714341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.044676 (E_RNA)
where:
Base-Base interactions energy: -392.212
where: short stacking energy: -155.281
Base-Backbone interact. energy: -0.589
local terms energy: -153.243658
where:
bonds (distance) C4'-P energy: -23.205
bonds (distance) P-C4' energy: -28.996
flat angles C4'-P-C4' energy: -27.798
flat angles P-C4'-P energy: -25.766
tors. eta vs tors. theta energy: -47.479
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: 7, replica: 3
=====================================
Write number: 417
Temperature: 1.200000
Total energy: -550.452121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.452121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.556154 (E_RNA)
where:
Base-Base interactions energy: -404.903
where: short stacking energy: -161.845
Base-Backbone interact. energy: -0.004
local terms energy: -145.649182
where:
bonds (distance) C4'-P energy: -24.263
bonds (distance) P-C4' energy: -30.256
flat angles C4'-P-C4' energy: -25.734
flat angles P-C4'-P energy: -21.283
tors. eta vs tors. theta energy: -44.114
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: 8, replica: 4
=====================================
Write number: 417
Temperature: 1.250000
Total energy: -531.834505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.834505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.039000 (E_RNA)
where:
Base-Base interactions energy: -389.355
where: short stacking energy: -160.105
Base-Backbone interact. energy: -0.386
local terms energy: -142.297864
where:
bonds (distance) C4'-P energy: -24.491
bonds (distance) P-C4' energy: -22.023
flat angles C4'-P-C4' energy: -25.539
flat angles P-C4'-P energy: -22.150
tors. eta vs tors. theta energy: -48.095
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: 9, replica: 1
=====================================
Write number: 417
Temperature: 1.300000
Total energy: -519.599749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.599749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.209308 (E_RNA)
where:
Base-Base interactions energy: -380.506
where: short stacking energy: -150.132
Base-Backbone interact. energy: -0.002
local terms energy: -139.701260
where:
bonds (distance) C4'-P energy: -26.047
bonds (distance) P-C4' energy: -19.961
flat angles C4'-P-C4' energy: -30.642
flat angles P-C4'-P energy: -17.329
tors. eta vs tors. theta energy: -45.722
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: 10, replica: 10
=====================================
Write number: 417
Temperature: 1.350000
Total energy: -475.293709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.293709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.600154 (E_RNA)
where:
Base-Base interactions energy: -347.689
where: short stacking energy: -126.832
Base-Backbone interact. energy: 1.422
local terms energy: -129.482321
where:
bonds (distance) C4'-P energy: -26.913
bonds (distance) P-C4' energy: -24.094
flat angles C4'-P-C4' energy: -29.332
flat angles P-C4'-P energy: -13.767
tors. eta vs tors. theta energy: -35.376
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 418
Temperature: 0.900000
Total energy: -587.420612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.420612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.559531 (E_RNA)
where:
Base-Base interactions energy: -428.621
where: short stacking energy: -171.772
Base-Backbone interact. energy: -0.001
local terms energy: -158.938256
where:
bonds (distance) C4'-P energy: -25.217
bonds (distance) P-C4' energy: -25.422
flat angles C4'-P-C4' energy: -33.253
flat angles P-C4'-P energy: -25.054
tors. eta vs tors. theta energy: -49.992
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 418
Temperature: 0.950000
Total energy: -583.706214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.706214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.992343 (E_RNA)
where:
Base-Base interactions energy: -422.970
where: short stacking energy: -173.068
Base-Backbone interact. energy: -0.332
local terms energy: -160.690479
where:
bonds (distance) C4'-P energy: -27.961
bonds (distance) P-C4' energy: -25.331
flat angles C4'-P-C4' energy: -34.585
flat angles P-C4'-P energy: -23.969
tors. eta vs tors. theta energy: -48.844
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 418
Temperature: 1.000000
Total energy: -581.991998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.991998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.400628 (E_RNA)
where:
Base-Base interactions energy: -423.305
where: short stacking energy: -167.294
Base-Backbone interact. energy: -0.001
local terms energy: -159.094560
where:
bonds (distance) C4'-P energy: -32.810
bonds (distance) P-C4' energy: -24.482
flat angles C4'-P-C4' energy: -32.441
flat angles P-C4'-P energy: -22.750
tors. eta vs tors. theta energy: -46.612
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: 2
=====================================
Write number: 418
Temperature: 1.050000
Total energy: -569.122763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.122763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.719423 (E_RNA)
where:
Base-Base interactions energy: -413.690
where: short stacking energy: -163.731
Base-Backbone interact. energy: -0.001
local terms energy: -156.028604
where:
bonds (distance) C4'-P energy: -28.206
bonds (distance) P-C4' energy: -19.730
flat angles C4'-P-C4' energy: -32.583
flat angles P-C4'-P energy: -25.476
tors. eta vs tors. theta energy: -50.033
Dist. restrs. and SS energy: 0.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 418
Temperature: 1.100000
Total energy: -555.321968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.321968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.377768 (E_RNA)
where:
Base-Base interactions energy: -416.912
where: short stacking energy: -167.993
Base-Backbone interact. energy: -0.003
local terms energy: -138.462653
where:
bonds (distance) C4'-P energy: -24.928
bonds (distance) P-C4' energy: -25.059
flat angles C4'-P-C4' energy: -26.488
flat angles P-C4'-P energy: -11.614
tors. eta vs tors. theta energy: -50.374
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 418
Temperature: 1.150000
Total energy: -555.364767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.364767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.682264 (E_RNA)
where:
Base-Base interactions energy: -411.557
where: short stacking energy: -169.538
Base-Backbone interact. energy: -0.003
local terms energy: -144.122066
where:
bonds (distance) C4'-P energy: -19.801
bonds (distance) P-C4' energy: -22.546
flat angles C4'-P-C4' energy: -30.229
flat angles P-C4'-P energy: -21.937
tors. eta vs tors. theta energy: -49.609
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 418
Temperature: 1.200000
Total energy: -549.315748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.315748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.539798 (E_RNA)
where:
Base-Base interactions energy: -400.794
where: short stacking energy: -160.566
Base-Backbone interact. energy: -0.450
local terms energy: -148.296250
where:
bonds (distance) C4'-P energy: -20.528
bonds (distance) P-C4' energy: -26.781
flat angles C4'-P-C4' energy: -29.755
flat angles P-C4'-P energy: -21.927
tors. eta vs tors. theta energy: -49.306
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: 8, replica: 3
=====================================
Write number: 418
Temperature: 1.250000
Total energy: -537.503502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.503502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.799277 (E_RNA)
where:
Base-Base interactions energy: -393.155
where: short stacking energy: -153.140
Base-Backbone interact. energy: -0.302
local terms energy: -144.341933
where:
bonds (distance) C4'-P energy: -26.120
bonds (distance) P-C4' energy: -31.440
flat angles C4'-P-C4' energy: -30.026
flat angles P-C4'-P energy: -17.185
tors. eta vs tors. theta energy: -39.571
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 418
Temperature: 1.300000
Total energy: -520.511393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.511393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.062001 (E_RNA)
where:
Base-Base interactions energy: -390.761
where: short stacking energy: -151.847
Base-Backbone interact. energy: -0.005
local terms energy: -130.295575
where:
bonds (distance) C4'-P energy: -17.804
bonds (distance) P-C4' energy: -27.444
flat angles C4'-P-C4' energy: -27.903
flat angles P-C4'-P energy: -16.202
tors. eta vs tors. theta energy: -40.942
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: 10, replica: 10
=====================================
Write number: 418
Temperature: 1.350000
Total energy: -465.565106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.565106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.867814 (E_RNA)
where:
Base-Base interactions energy: -359.599
where: short stacking energy: -134.968
Base-Backbone interact. energy: 1.634
local terms energy: -108.903039
where:
bonds (distance) C4'-P energy: -11.176
bonds (distance) P-C4' energy: -17.310
flat angles C4'-P-C4' energy: -29.632
flat angles P-C4'-P energy: -14.919
tors. eta vs tors. theta energy: -35.866
Dist. restrs. and SS energy: 1.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 419
Temperature: 0.900000
Total energy: -587.485669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.485669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.750846 (E_RNA)
where:
Base-Base interactions energy: -426.641
where: short stacking energy: -175.422
Base-Backbone interact. energy: -0.009
local terms energy: -161.100744
where:
bonds (distance) C4'-P energy: -24.186
bonds (distance) P-C4' energy: -30.129
flat angles C4'-P-C4' energy: -33.386
flat angles P-C4'-P energy: -24.504
tors. eta vs tors. theta energy: -48.896
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 419
Temperature: 0.950000
Total energy: -582.548521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.548521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.916661 (E_RNA)
where:
Base-Base interactions energy: -425.368
where: short stacking energy: -172.436
Base-Backbone interact. energy: -0.012
local terms energy: -158.031242
where:
bonds (distance) C4'-P energy: -26.429
bonds (distance) P-C4' energy: -24.359
flat angles C4'-P-C4' energy: -32.300
flat angles P-C4'-P energy: -26.289
tors. eta vs tors. theta energy: -48.654
Dist. restrs. and SS energy: 0.368 (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: 419
Temperature: 1.000000
Total energy: -586.880707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.880707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.086231 (E_RNA)
where:
Base-Base interactions energy: -417.634
where: short stacking energy: -171.478
Base-Backbone interact. energy: -0.042
local terms energy: -169.410255
where:
bonds (distance) C4'-P energy: -29.595
bonds (distance) P-C4' energy: -32.639
flat angles C4'-P-C4' energy: -32.295
flat angles P-C4'-P energy: -26.490
tors. eta vs tors. theta energy: -48.392
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: 8
=====================================
Write number: 419
Temperature: 1.050000
Total energy: -557.524239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.524239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.754440 (E_RNA)
where:
Base-Base interactions energy: -401.858
where: short stacking energy: -163.013
Base-Backbone interact. energy: -0.000
local terms energy: -155.896008
where:
bonds (distance) C4'-P energy: -22.840
bonds (distance) P-C4' energy: -31.374
flat angles C4'-P-C4' energy: -31.347
flat angles P-C4'-P energy: -23.867
tors. eta vs tors. theta energy: -46.468
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: 2
=====================================
Write number: 419
Temperature: 1.100000
Total energy: -569.258526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.258526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.636098 (E_RNA)
where:
Base-Base interactions energy: -405.142
where: short stacking energy: -160.657
Base-Backbone interact. energy: -0.618
local terms energy: -163.876315
where:
bonds (distance) C4'-P energy: -29.074
bonds (distance) P-C4' energy: -29.538
flat angles C4'-P-C4' energy: -33.195
flat angles P-C4'-P energy: -25.657
tors. eta vs tors. theta energy: -46.412
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: 6, replica: 6
=====================================
Write number: 419
Temperature: 1.150000
Total energy: -559.228608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.228608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.487186 (E_RNA)
where:
Base-Base interactions energy: -416.233
where: short stacking energy: -164.876
Base-Backbone interact. energy: -0.001
local terms energy: -143.252873
where:
bonds (distance) C4'-P energy: -20.181
bonds (distance) P-C4' energy: -18.199
flat angles C4'-P-C4' energy: -32.671
flat angles P-C4'-P energy: -23.974
tors. eta vs tors. theta energy: -48.227
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: 4
=====================================
Write number: 419
Temperature: 1.200000
Total energy: -545.442865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.442865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.683976 (E_RNA)
where:
Base-Base interactions energy: -406.103
where: short stacking energy: -161.991
Base-Backbone interact. energy: -0.001
local terms energy: -140.638722
where:
bonds (distance) C4'-P energy: -18.714
bonds (distance) P-C4' energy: -22.912
flat angles C4'-P-C4' energy: -27.312
flat angles P-C4'-P energy: -24.294
tors. eta vs tors. theta energy: -47.407
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.059 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 419
Temperature: 1.250000
Total energy: -533.535919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.535919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.836412 (E_RNA)
where:
Base-Base interactions energy: -396.035
where: short stacking energy: -151.963
Base-Backbone interact. energy: -0.018
local terms energy: -137.783097
where:
bonds (distance) C4'-P energy: -17.694
bonds (distance) P-C4' energy: -26.624
flat angles C4'-P-C4' energy: -31.832
flat angles P-C4'-P energy: -20.705
tors. eta vs tors. theta energy: -40.929
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: 3
=====================================
Write number: 419
Temperature: 1.300000
Total energy: -521.363105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.363105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.857964 (E_RNA)
where:
Base-Base interactions energy: -390.541
where: short stacking energy: -161.899
Base-Backbone interact. energy: -0.625
local terms energy: -130.692553
where:
bonds (distance) C4'-P energy: -16.107
bonds (distance) P-C4' energy: -25.595
flat angles C4'-P-C4' energy: -27.172
flat angles P-C4'-P energy: -16.194
tors. eta vs tors. theta energy: -45.625
Dist. restrs. and SS energy: 0.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 419
Temperature: 1.350000
Total energy: -460.159806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.159806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.369057 (E_RNA)
where:
Base-Base interactions energy: -327.927
where: short stacking energy: -123.211
Base-Backbone interact. energy: 1.776
local terms energy: -136.218825
where:
bonds (distance) C4'-P energy: -21.278
bonds (distance) P-C4' energy: -31.172
flat angles C4'-P-C4' energy: -26.460
flat angles P-C4'-P energy: -21.445
tors. eta vs tors. theta energy: -35.863
Dist. restrs. and SS energy: 2.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 420
Temperature: 0.900000
Total energy: -587.405822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.405822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.747055 (E_RNA)
where:
Base-Base interactions energy: -426.467
where: short stacking energy: -168.773
Base-Backbone interact. energy: -0.080
local terms energy: -161.354067
where:
bonds (distance) C4'-P energy: -30.846
bonds (distance) P-C4' energy: -27.871
flat angles C4'-P-C4' energy: -32.882
flat angles P-C4'-P energy: -19.489
tors. eta vs tors. theta energy: -50.265
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 420
Temperature: 0.950000
Total energy: -573.216841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.216841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.361071 (E_RNA)
where:
Base-Base interactions energy: -418.679
where: short stacking energy: -163.994
Base-Backbone interact. energy: -0.211
local terms energy: -154.470839
where:
bonds (distance) C4'-P energy: -25.533
bonds (distance) P-C4' energy: -26.077
flat angles C4'-P-C4' energy: -31.567
flat angles P-C4'-P energy: -25.758
tors. eta vs tors. theta energy: -45.535
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 420
Temperature: 1.000000
Total energy: -564.784185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.784185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.392558 (E_RNA)
where:
Base-Base interactions energy: -413.232
where: short stacking energy: -164.639
Base-Backbone interact. energy: -0.281
local terms energy: -151.879388
where:
bonds (distance) C4'-P energy: -27.286
bonds (distance) P-C4' energy: -23.399
flat angles C4'-P-C4' energy: -30.171
flat angles P-C4'-P energy: -24.151
tors. eta vs tors. theta energy: -46.872
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: 4, replica: 8
=====================================
Write number: 420
Temperature: 1.050000
Total energy: -561.542848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.542848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.696232 (E_RNA)
where:
Base-Base interactions energy: -409.034
where: short stacking energy: -159.001
Base-Backbone interact. energy: -0.001
local terms energy: -152.661203
where:
bonds (distance) C4'-P energy: -27.015
bonds (distance) P-C4' energy: -26.811
flat angles C4'-P-C4' energy: -30.167
flat angles P-C4'-P energy: -21.577
tors. eta vs tors. theta energy: -47.092
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 420
Temperature: 1.100000
Total energy: -555.665483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.665483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.801052 (E_RNA)
where:
Base-Base interactions energy: -410.102
where: short stacking energy: -163.438
Base-Backbone interact. energy: -0.003
local terms energy: -146.055314
where:
bonds (distance) C4'-P energy: -19.292
bonds (distance) P-C4' energy: -25.903
flat angles C4'-P-C4' energy: -31.091
flat angles P-C4'-P energy: -23.831
tors. eta vs tors. theta energy: -45.939
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 420
Temperature: 1.150000
Total energy: -543.679092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.679092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.851339 (E_RNA)
where:
Base-Base interactions energy: -403.667
where: short stacking energy: -152.454
Base-Backbone interact. energy: -0.030
local terms energy: -140.575675
where:
bonds (distance) C4'-P energy: -17.132
bonds (distance) P-C4' energy: -26.233
flat angles C4'-P-C4' energy: -29.573
flat angles P-C4'-P energy: -23.399
tors. eta vs tors. theta energy: -44.239
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 420
Temperature: 1.200000
Total energy: -557.978503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.978503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.387640 (E_RNA)
where:
Base-Base interactions energy: -411.173
where: short stacking energy: -164.203
Base-Backbone interact. energy: -0.014
local terms energy: -147.200988
where:
bonds (distance) C4'-P energy: -17.263
bonds (distance) P-C4' energy: -28.284
flat angles C4'-P-C4' energy: -29.704
flat angles P-C4'-P energy: -24.980
tors. eta vs tors. theta energy: -46.970
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: 4
=====================================
Write number: 420
Temperature: 1.250000
Total energy: -536.786885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.786885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.269142 (E_RNA)
where:
Base-Base interactions energy: -394.028
where: short stacking energy: -160.121
Base-Backbone interact. energy: -0.000
local terms energy: -143.241074
where:
bonds (distance) C4'-P energy: -27.539
bonds (distance) P-C4' energy: -22.568
flat angles C4'-P-C4' energy: -27.440
flat angles P-C4'-P energy: -20.998
tors. eta vs tors. theta energy: -44.696
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: 9, replica: 3
=====================================
Write number: 420
Temperature: 1.300000
Total energy: -534.738255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.738255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.524256 (E_RNA)
where:
Base-Base interactions energy: -389.280
where: short stacking energy: -155.901
Base-Backbone interact. energy: -0.100
local terms energy: -146.517938
where:
bonds (distance) C4'-P energy: -20.267
bonds (distance) P-C4' energy: -32.454
flat angles C4'-P-C4' energy: -29.418
flat angles P-C4'-P energy: -18.495
tors. eta vs tors. theta energy: -45.885
Dist. restrs. and SS energy: 0.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 420
Temperature: 1.350000
Total energy: -458.510685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.510685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.720916 (E_RNA)
where:
Base-Base interactions energy: -348.873
where: short stacking energy: -123.323
Base-Backbone interact. energy: 0.159
local terms energy: -114.006441
where:
bonds (distance) C4'-P energy: -17.514
bonds (distance) P-C4' energy: -25.611
flat angles C4'-P-C4' energy: -25.124
flat angles P-C4'-P energy: -9.209
tors. eta vs tors. theta energy: -36.548
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: 5
=====================================
Write number: 421
Temperature: 0.900000
Total energy: -593.006055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.006055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.426078 (E_RNA)
where:
Base-Base interactions energy: -423.387
where: short stacking energy: -170.600
Base-Backbone interact. energy: -0.790
local terms energy: -169.927500
where:
bonds (distance) C4'-P energy: -29.571
bonds (distance) P-C4' energy: -30.606
flat angles C4'-P-C4' energy: -33.853
flat angles P-C4'-P energy: -23.714
tors. eta vs tors. theta energy: -52.183
Dist. restrs. and SS energy: 0.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 421
Temperature: 0.950000
Total energy: -581.349990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.349990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.822126 (E_RNA)
where:
Base-Base interactions energy: -426.400
where: short stacking energy: -167.610
Base-Backbone interact. energy: -0.579
local terms energy: -154.843127
where:
bonds (distance) C4'-P energy: -22.761
bonds (distance) P-C4' energy: -35.731
flat angles C4'-P-C4' energy: -32.659
flat angles P-C4'-P energy: -16.476
tors. eta vs tors. theta energy: -47.216
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: 7
=====================================
Write number: 421
Temperature: 1.000000
Total energy: -577.581283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.581283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.662232 (E_RNA)
where:
Base-Base interactions energy: -425.037
where: short stacking energy: -169.652
Base-Backbone interact. energy: -0.726
local terms energy: -151.899449
where:
bonds (distance) C4'-P energy: -30.221
bonds (distance) P-C4' energy: -22.058
flat angles C4'-P-C4' energy: -28.807
flat angles P-C4'-P energy: -23.816
tors. eta vs tors. theta energy: -46.997
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 421
Temperature: 1.050000
Total energy: -557.458936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.458936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.908700 (E_RNA)
where:
Base-Base interactions energy: -403.853
where: short stacking energy: -156.846
Base-Backbone interact. energy: -0.255
local terms energy: -155.122108
where:
bonds (distance) C4'-P energy: -23.021
bonds (distance) P-C4' energy: -28.637
flat angles C4'-P-C4' energy: -33.828
flat angles P-C4'-P energy: -24.567
tors. eta vs tors. theta energy: -45.068
Dist. restrs. and SS energy: 0.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.321 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 421
Temperature: 1.100000
Total energy: -570.928294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.928294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.318754 (E_RNA)
where:
Base-Base interactions energy: -420.602
where: short stacking energy: -168.082
Base-Backbone interact. energy: -0.072
local terms energy: -150.644468
where:
bonds (distance) C4'-P energy: -26.873
bonds (distance) P-C4' energy: -21.423
flat angles C4'-P-C4' energy: -31.106
flat angles P-C4'-P energy: -22.595
tors. eta vs tors. theta energy: -48.647
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: 6
=====================================
Write number: 421
Temperature: 1.150000
Total energy: -551.521630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.521630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.823132 (E_RNA)
where:
Base-Base interactions energy: -408.466
where: short stacking energy: -162.664
Base-Backbone interact. energy: -0.002
local terms energy: -143.355306
where:
bonds (distance) C4'-P energy: -26.889
bonds (distance) P-C4' energy: -29.686
flat angles C4'-P-C4' energy: -22.072
flat angles P-C4'-P energy: -21.931
tors. eta vs tors. theta energy: -42.778
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 421
Temperature: 1.200000
Total energy: -532.448013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.448013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.302631 (E_RNA)
where:
Base-Base interactions energy: -399.406
where: short stacking energy: -166.002
Base-Backbone interact. energy: -0.005
local terms energy: -133.892271
where:
bonds (distance) C4'-P energy: -20.368
bonds (distance) P-C4' energy: -26.687
flat angles C4'-P-C4' energy: -25.745
flat angles P-C4'-P energy: -13.005
tors. eta vs tors. theta energy: -48.088
Dist. restrs. and SS energy: 0.855 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 421
Temperature: 1.250000
Total energy: -534.517415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.517415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.942767 (E_RNA)
where:
Base-Base interactions energy: -386.346
where: short stacking energy: -156.459
Base-Backbone interact. energy: -0.002
local terms energy: -149.292101
where:
bonds (distance) C4'-P energy: -27.006
bonds (distance) P-C4' energy: -20.012
flat angles C4'-P-C4' energy: -34.459
flat angles P-C4'-P energy: -19.515
tors. eta vs tors. theta energy: -48.300
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 421
Temperature: 1.300000
Total energy: -535.479072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.479072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.562044 (E_RNA)
where:
Base-Base interactions energy: -394.621
where: short stacking energy: -154.302
Base-Backbone interact. energy: -0.511
local terms energy: -140.429598
where:
bonds (distance) C4'-P energy: -19.994
bonds (distance) P-C4' energy: -28.796
flat angles C4'-P-C4' energy: -29.838
flat angles P-C4'-P energy: -19.529
tors. eta vs tors. theta energy: -42.273
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 421
Temperature: 1.350000
Total energy: -441.990079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.990079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.497457 (E_RNA)
where:
Base-Base interactions energy: -331.305
where: short stacking energy: -128.685
Base-Backbone interact. energy: -0.848
local terms energy: -113.344445
where:
bonds (distance) C4'-P energy: -23.315
bonds (distance) P-C4' energy: -22.139
flat angles C4'-P-C4' energy: -21.858
flat angles P-C4'-P energy: -14.928
tors. eta vs tors. theta energy: -31.104
Dist. restrs. and SS energy: 3.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 422
Temperature: 0.900000
Total energy: -593.372151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.372151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.663100 (E_RNA)
where:
Base-Base interactions energy: -421.358
where: short stacking energy: -166.217
Base-Backbone interact. energy: -0.068
local terms energy: -172.236607
where:
bonds (distance) C4'-P energy: -32.734
bonds (distance) P-C4' energy: -29.939
flat angles C4'-P-C4' energy: -32.834
flat angles P-C4'-P energy: -29.459
tors. eta vs tors. theta energy: -47.271
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: 9
=====================================
Write number: 422
Temperature: 0.950000
Total energy: -579.363136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.363136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.469660 (E_RNA)
where:
Base-Base interactions energy: -421.961
where: short stacking energy: -172.329
Base-Backbone interact. energy: -0.816
local terms energy: -156.692812
where:
bonds (distance) C4'-P energy: -26.605
bonds (distance) P-C4' energy: -28.941
flat angles C4'-P-C4' energy: -30.551
flat angles P-C4'-P energy: -21.586
tors. eta vs tors. theta energy: -49.010
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: 2
=====================================
Write number: 422
Temperature: 1.000000
Total energy: -580.530868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.530868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.270615 (E_RNA)
where:
Base-Base interactions energy: -415.586
where: short stacking energy: -164.926
Base-Backbone interact. energy: -0.507
local terms energy: -165.178032
where:
bonds (distance) C4'-P energy: -24.740
bonds (distance) P-C4' energy: -32.362
flat angles C4'-P-C4' energy: -32.662
flat angles P-C4'-P energy: -25.243
tors. eta vs tors. theta energy: -50.171
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: 4, replica: 7
=====================================
Write number: 422
Temperature: 1.050000
Total energy: -573.051713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.051713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.273926 (E_RNA)
where:
Base-Base interactions energy: -411.319
where: short stacking energy: -163.856
Base-Backbone interact. energy: -0.001
local terms energy: -161.954842
where:
bonds (distance) C4'-P energy: -26.239
bonds (distance) P-C4' energy: -31.436
flat angles C4'-P-C4' energy: -32.789
flat angles P-C4'-P energy: -23.423
tors. eta vs tors. theta energy: -48.068
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 422
Temperature: 1.100000
Total energy: -563.321779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.321779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.853008 (E_RNA)
where:
Base-Base interactions energy: -406.726
where: short stacking energy: -164.174
Base-Backbone interact. energy: -0.005
local terms energy: -157.298726
where:
bonds (distance) C4'-P energy: -24.352
bonds (distance) P-C4' energy: -27.755
flat angles C4'-P-C4' energy: -31.478
flat angles P-C4'-P energy: -25.816
tors. eta vs tors. theta energy: -47.897
Dist. restrs. and SS energy: 0.531 (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: 8
=====================================
Write number: 422
Temperature: 1.150000
Total energy: -547.137196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.137196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.405773 (E_RNA)
where:
Base-Base interactions energy: -392.665
where: short stacking energy: -152.205
Base-Backbone interact. energy: -0.252
local terms energy: -154.488246
where:
bonds (distance) C4'-P energy: -27.808
bonds (distance) P-C4' energy: -29.829
flat angles C4'-P-C4' energy: -29.099
flat angles P-C4'-P energy: -21.722
tors. eta vs tors. theta energy: -46.030
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 422
Temperature: 1.200000
Total energy: -541.184659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.184659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.505473 (E_RNA)
where:
Base-Base interactions energy: -388.471
where: short stacking energy: -155.428
Base-Backbone interact. energy: -0.176
local terms energy: -153.580656
where:
bonds (distance) C4'-P energy: -30.204
bonds (distance) P-C4' energy: -31.027
flat angles C4'-P-C4' energy: -26.115
flat angles P-C4'-P energy: -21.527
tors. eta vs tors. theta energy: -44.708
Dist. restrs. and SS energy: 0.321 (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: 1
=====================================
Write number: 422
Temperature: 1.250000
Total energy: -529.491543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.491543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.196117 (E_RNA)
where:
Base-Base interactions energy: -381.314
where: short stacking energy: -151.872
Base-Backbone interact. energy: -0.002
local terms energy: -148.880122
where:
bonds (distance) C4'-P energy: -24.505
bonds (distance) P-C4' energy: -25.925
flat angles C4'-P-C4' energy: -32.135
flat angles P-C4'-P energy: -21.873
tors. eta vs tors. theta energy: -44.443
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: 10
=====================================
Write number: 422
Temperature: 1.300000
Total energy: -452.022617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.022617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.268532 (E_RNA)
where:
Base-Base interactions energy: -336.894
where: short stacking energy: -125.447
Base-Backbone interact. energy: 0.970
local terms energy: -121.345145
where:
bonds (distance) C4'-P energy: -22.223
bonds (distance) P-C4' energy: -24.620
flat angles C4'-P-C4' energy: -27.236
flat angles P-C4'-P energy: -18.597
tors. eta vs tors. theta energy: -28.670
Dist. restrs. and SS energy: 5.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 422
Temperature: 1.350000
Total energy: -521.493448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.493448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.853683 (E_RNA)
where:
Base-Base interactions energy: -371.816
where: short stacking energy: -144.588
Base-Backbone interact. energy: -0.190
local terms energy: -150.303883
where:
bonds (distance) C4'-P energy: -25.815
bonds (distance) P-C4' energy: -28.892
flat angles C4'-P-C4' energy: -30.678
flat angles P-C4'-P energy: -19.104
tors. eta vs tors. theta energy: -45.816
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 423
Temperature: 0.900000
Total energy: -590.550315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.550315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.152919 (E_RNA)
where:
Base-Base interactions energy: -425.499
where: short stacking energy: -169.498
Base-Backbone interact. energy: -0.002
local terms energy: -165.727911
where:
bonds (distance) C4'-P energy: -31.877
bonds (distance) P-C4' energy: -27.013
flat angles C4'-P-C4' energy: -31.348
flat angles P-C4'-P energy: -26.476
tors. eta vs tors. theta energy: -49.013
Dist. restrs. and SS energy: 0.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 423
Temperature: 0.950000
Total energy: -576.960728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.960728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.167879 (E_RNA)
where:
Base-Base interactions energy: -416.277
where: short stacking energy: -166.968
Base-Backbone interact. energy: -0.855
local terms energy: -160.035969
where:
bonds (distance) C4'-P energy: -29.762
bonds (distance) P-C4' energy: -28.720
flat angles C4'-P-C4' energy: -30.773
flat angles P-C4'-P energy: -24.261
tors. eta vs tors. theta energy: -46.519
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 423
Temperature: 1.000000
Total energy: -575.811521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.811521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.316212 (E_RNA)
where:
Base-Base interactions energy: -422.390
where: short stacking energy: -169.976
Base-Backbone interact. energy: -0.344
local terms energy: -153.581743
where:
bonds (distance) C4'-P energy: -30.134
bonds (distance) P-C4' energy: -18.838
flat angles C4'-P-C4' energy: -36.761
flat angles P-C4'-P energy: -20.121
tors. eta vs tors. theta energy: -47.727
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: 4, replica: 6
=====================================
Write number: 423
Temperature: 1.050000
Total energy: -573.874449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.874449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.227801 (E_RNA)
where:
Base-Base interactions energy: -415.071
where: short stacking energy: -165.739
Base-Backbone interact. energy: -0.041
local terms energy: -159.115506
where:
bonds (distance) C4'-P energy: -19.884
bonds (distance) P-C4' energy: -31.191
flat angles C4'-P-C4' energy: -34.767
flat angles P-C4'-P energy: -21.639
tors. eta vs tors. theta energy: -51.636
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 423
Temperature: 1.100000
Total energy: -563.949259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.949259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.274279 (E_RNA)
where:
Base-Base interactions energy: -409.202
where: short stacking energy: -165.305
Base-Backbone interact. energy: -0.307
local terms energy: -154.765710
where:
bonds (distance) C4'-P energy: -24.980
bonds (distance) P-C4' energy: -27.160
flat angles C4'-P-C4' energy: -30.490
flat angles P-C4'-P energy: -23.990
tors. eta vs tors. theta energy: -48.146
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 423
Temperature: 1.150000
Total energy: -542.802039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.802039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.559714 (E_RNA)
where:
Base-Base interactions energy: -396.608
where: short stacking energy: -155.450
Base-Backbone interact. energy: -0.183
local terms energy: -146.768999
where:
bonds (distance) C4'-P energy: -20.941
bonds (distance) P-C4' energy: -32.210
flat angles C4'-P-C4' energy: -28.684
flat angles P-C4'-P energy: -20.624
tors. eta vs tors. theta energy: -44.311
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: 8
=====================================
Write number: 423
Temperature: 1.200000
Total energy: -542.547360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.547360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.919476 (E_RNA)
where:
Base-Base interactions energy: -403.307
where: short stacking energy: -165.797
Base-Backbone interact. energy: -0.596
local terms energy: -139.015804
where:
bonds (distance) C4'-P energy: -22.202
bonds (distance) P-C4' energy: -15.529
flat angles C4'-P-C4' energy: -31.568
flat angles P-C4'-P energy: -22.001
tors. eta vs tors. theta energy: -47.716
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: 10
=====================================
Write number: 423
Temperature: 1.250000
Total energy: -458.996263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.996263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.065412 (E_RNA)
where:
Base-Base interactions energy: -331.585
where: short stacking energy: -111.047
Base-Backbone interact. energy: -1.033
local terms energy: -129.447319
where:
bonds (distance) C4'-P energy: -22.701
bonds (distance) P-C4' energy: -28.082
flat angles C4'-P-C4' energy: -32.492
flat angles P-C4'-P energy: -12.726
tors. eta vs tors. theta energy: -33.446
Dist. restrs. and SS energy: 3.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 423
Temperature: 1.300000
Total energy: -528.242196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.242196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.639618 (E_RNA)
where:
Base-Base interactions energy: -393.112
where: short stacking energy: -156.227
Base-Backbone interact. energy: -0.005
local terms energy: -135.523126
where:
bonds (distance) C4'-P energy: -18.783
bonds (distance) P-C4' energy: -20.677
flat angles C4'-P-C4' energy: -29.534
flat angles P-C4'-P energy: -18.837
tors. eta vs tors. theta energy: -47.693
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: 4
=====================================
Write number: 423
Temperature: 1.350000
Total energy: -502.719833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.719833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.486065 (E_RNA)
where:
Base-Base interactions energy: -360.223
where: short stacking energy: -136.022
Base-Backbone interact. energy: -0.032
local terms energy: -143.230576
where:
bonds (distance) C4'-P energy: -23.201
bonds (distance) P-C4' energy: -26.456
flat angles C4'-P-C4' energy: -31.256
flat angles P-C4'-P energy: -20.343
tors. eta vs tors. theta energy: -41.975
Dist. restrs. and SS energy: 0.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 424
Temperature: 0.900000
Total energy: -587.446488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.446488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.521771 (E_RNA)
where:
Base-Base interactions energy: -423.944
where: short stacking energy: -170.434
Base-Backbone interact. energy: -0.278
local terms energy: -163.300524
where:
bonds (distance) C4'-P energy: -30.188
bonds (distance) P-C4' energy: -26.718
flat angles C4'-P-C4' energy: -32.093
flat angles P-C4'-P energy: -25.185
tors. eta vs tors. theta energy: -49.117
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 424
Temperature: 0.950000
Total energy: -582.364051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.364051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.610008 (E_RNA)
where:
Base-Base interactions energy: -426.624
where: short stacking energy: -171.986
Base-Backbone interact. energy: -0.005
local terms energy: -155.980589
where:
bonds (distance) C4'-P energy: -27.010
bonds (distance) P-C4' energy: -22.150
flat angles C4'-P-C4' energy: -31.851
flat angles P-C4'-P energy: -24.931
tors. eta vs tors. theta energy: -50.039
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: 6
=====================================
Write number: 424
Temperature: 1.000000
Total energy: -570.461837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.461837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.562309 (E_RNA)
where:
Base-Base interactions energy: -417.398
where: short stacking energy: -156.746
Base-Backbone interact. energy: -0.000
local terms energy: -153.164333
where:
bonds (distance) C4'-P energy: -22.212
bonds (distance) P-C4' energy: -27.374
flat angles C4'-P-C4' energy: -30.754
flat angles P-C4'-P energy: -24.887
tors. eta vs tors. theta energy: -47.938
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: 4, replica: 2
=====================================
Write number: 424
Temperature: 1.050000
Total energy: -564.216990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.216990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.603467 (E_RNA)
where:
Base-Base interactions energy: -413.699
where: short stacking energy: -159.184
Base-Backbone interact. energy: -0.002
local terms energy: -150.902219
where:
bonds (distance) C4'-P energy: -27.534
bonds (distance) P-C4' energy: -25.161
flat angles C4'-P-C4' energy: -29.050
flat angles P-C4'-P energy: -22.743
tors. eta vs tors. theta energy: -46.414
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 424
Temperature: 1.100000
Total energy: -559.095280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.095280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.342663 (E_RNA)
where:
Base-Base interactions energy: -403.528
where: short stacking energy: -158.884
Base-Backbone interact. energy: -0.106
local terms energy: -155.708951
where:
bonds (distance) C4'-P energy: -22.655
bonds (distance) P-C4' energy: -28.854
flat angles C4'-P-C4' energy: -32.552
flat angles P-C4'-P energy: -23.790
tors. eta vs tors. theta energy: -47.859
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: 7
=====================================
Write number: 424
Temperature: 1.150000
Total energy: -557.516142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.516142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.823491 (E_RNA)
where:
Base-Base interactions energy: -405.240
where: short stacking energy: -161.319
Base-Backbone interact. energy: -0.080
local terms energy: -152.503895
where:
bonds (distance) C4'-P energy: -27.724
bonds (distance) P-C4' energy: -26.304
flat angles C4'-P-C4' energy: -28.695
flat angles P-C4'-P energy: -25.571
tors. eta vs tors. theta energy: -44.210
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: 7, replica: 8
=====================================
Write number: 424
Temperature: 1.200000
Total energy: -546.003367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.003367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.237238 (E_RNA)
where:
Base-Base interactions energy: -407.214
where: short stacking energy: -156.635
Base-Backbone interact. energy: -0.211
local terms energy: -138.812222
where:
bonds (distance) C4'-P energy: -23.069
bonds (distance) P-C4' energy: -25.693
flat angles C4'-P-C4' energy: -23.606
flat angles P-C4'-P energy: -19.806
tors. eta vs tors. theta energy: -46.639
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: 10
=====================================
Write number: 424
Temperature: 1.250000
Total energy: -436.416981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.416981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.638769 (E_RNA)
where:
Base-Base interactions energy: -320.717
where: short stacking energy: -128.805
Base-Backbone interact. energy: -0.185
local terms energy: -124.559017
where:
bonds (distance) C4'-P energy: -17.966
bonds (distance) P-C4' energy: -24.614
flat angles C4'-P-C4' energy: -25.785
flat angles P-C4'-P energy: -25.465
tors. eta vs tors. theta energy: -30.728
Dist. restrs. and SS energy: 8.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.822 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 424
Temperature: 1.300000
Total energy: -513.412311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.412311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.859740 (E_RNA)
where:
Base-Base interactions energy: -380.350
where: short stacking energy: -145.247
Base-Backbone interact. energy: 1.510
local terms energy: -135.020280
where:
bonds (distance) C4'-P energy: -17.893
bonds (distance) P-C4' energy: -27.046
flat angles C4'-P-C4' energy: -28.254
flat angles P-C4'-P energy: -17.537
tors. eta vs tors. theta energy: -44.291
Dist. restrs. and SS energy: 0.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 424
Temperature: 1.350000
Total energy: -518.828546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.828546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.608052 (E_RNA)
where:
Base-Base interactions energy: -375.414
where: short stacking energy: -153.695
Base-Backbone interact. energy: -0.018
local terms energy: -146.159843
where:
bonds (distance) C4'-P energy: -27.407
bonds (distance) P-C4' energy: -24.623
flat angles C4'-P-C4' energy: -29.244
flat angles P-C4'-P energy: -19.797
tors. eta vs tors. theta energy: -45.089
Dist. restrs. and SS energy: 0.780 (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: 9
=====================================
Write number: 425
Temperature: 0.900000
Total energy: -586.153749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.153749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.365972 (E_RNA)
where:
Base-Base interactions energy: -426.841
where: short stacking energy: -171.089
Base-Backbone interact. energy: -0.003
local terms energy: -159.521117
where:
bonds (distance) C4'-P energy: -29.943
bonds (distance) P-C4' energy: -25.268
flat angles C4'-P-C4' energy: -32.869
flat angles P-C4'-P energy: -23.323
tors. eta vs tors. theta energy: -48.118
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 425
Temperature: 0.950000
Total energy: -579.976580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.976580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.194757 (E_RNA)
where:
Base-Base interactions energy: -416.446
where: short stacking energy: -165.648
Base-Backbone interact. energy: -0.001
local terms energy: -163.748092
where:
bonds (distance) C4'-P energy: -24.371
bonds (distance) P-C4' energy: -32.337
flat angles C4'-P-C4' energy: -32.750
flat angles P-C4'-P energy: -23.787
tors. eta vs tors. theta energy: -50.502
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: 5
=====================================
Write number: 425
Temperature: 1.000000
Total energy: -574.052617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.052617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.577974 (E_RNA)
where:
Base-Base interactions energy: -418.421
where: short stacking energy: -173.140
Base-Backbone interact. energy: -0.144
local terms energy: -156.012322
where:
bonds (distance) C4'-P energy: -22.262
bonds (distance) P-C4' energy: -26.109
flat angles C4'-P-C4' energy: -34.882
flat angles P-C4'-P energy: -22.418
tors. eta vs tors. theta energy: -50.342
Dist. restrs. and SS energy: 0.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 425
Temperature: 1.050000
Total energy: -567.385477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.385477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.390378 (E_RNA)
where:
Base-Base interactions energy: -416.131
where: short stacking energy: -164.635
Base-Backbone interact. energy: -0.161
local terms energy: -151.098280
where:
bonds (distance) C4'-P energy: -23.200
bonds (distance) P-C4' energy: -30.738
flat angles C4'-P-C4' energy: -29.054
flat angles P-C4'-P energy: -22.533
tors. eta vs tors. theta energy: -45.574
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: 5, replica: 2
=====================================
Write number: 425
Temperature: 1.100000
Total energy: -559.240665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.240665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.665019 (E_RNA)
where:
Base-Base interactions energy: -418.756
where: short stacking energy: -167.247
Base-Backbone interact. energy: -0.041
local terms energy: -141.490895
where:
bonds (distance) C4'-P energy: -17.072
bonds (distance) P-C4' energy: -24.360
flat angles C4'-P-C4' energy: -29.631
flat angles P-C4'-P energy: -24.352
tors. eta vs tors. theta energy: -46.076
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 425
Temperature: 1.150000
Total energy: -556.369863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.369863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.626980 (E_RNA)
where:
Base-Base interactions energy: -406.803
where: short stacking energy: -163.229
Base-Backbone interact. energy: -0.011
local terms energy: -149.813113
where:
bonds (distance) C4'-P energy: -24.618
bonds (distance) P-C4' energy: -24.692
flat angles C4'-P-C4' energy: -29.572
flat angles P-C4'-P energy: -23.084
tors. eta vs tors. theta energy: -47.848
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 425
Temperature: 1.200000
Total energy: -551.645526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.645526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.726685 (E_RNA)
where:
Base-Base interactions energy: -406.545
where: short stacking energy: -159.528
Base-Backbone interact. energy: -0.247
local terms energy: -144.934256
where:
bonds (distance) C4'-P energy: -28.205
bonds (distance) P-C4' energy: -17.143
flat angles C4'-P-C4' energy: -27.102
flat angles P-C4'-P energy: -23.982
tors. eta vs tors. theta energy: -48.502
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: 8, replica: 1
=====================================
Write number: 425
Temperature: 1.250000
Total energy: -534.955975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.955975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.037561 (E_RNA)
where:
Base-Base interactions energy: -403.022
where: short stacking energy: -154.160
Base-Backbone interact. energy: -0.002
local terms energy: -132.014320
where:
bonds (distance) C4'-P energy: -18.229
bonds (distance) P-C4' energy: -19.812
flat angles C4'-P-C4' energy: -27.873
flat angles P-C4'-P energy: -22.133
tors. eta vs tors. theta energy: -43.968
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: 9, replica: 10
=====================================
Write number: 425
Temperature: 1.300000
Total energy: -461.570463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.570463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.063889 (E_RNA)
where:
Base-Base interactions energy: -334.966
where: short stacking energy: -123.090
Base-Backbone interact. energy: 7.207
local terms energy: -135.621277
where:
bonds (distance) C4'-P energy: -27.130
bonds (distance) P-C4' energy: -27.138
flat angles C4'-P-C4' energy: -29.349
flat angles P-C4'-P energy: -20.357
tors. eta vs tors. theta energy: -31.647
Dist. restrs. and SS energy: 1.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 425
Temperature: 1.350000
Total energy: -503.994388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.994388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.251855 (E_RNA)
where:
Base-Base interactions energy: -372.672
where: short stacking energy: -147.517
Base-Backbone interact. energy: -0.644
local terms energy: -131.644757
where:
bonds (distance) C4'-P energy: -20.010
bonds (distance) P-C4' energy: -26.082
flat angles C4'-P-C4' energy: -23.005
flat angles P-C4'-P energy: -20.033
tors. eta vs tors. theta energy: -42.516
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 426
Temperature: 0.900000
Total energy: -588.131988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.131988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.547315 (E_RNA)
where:
Base-Base interactions energy: -426.508
where: short stacking energy: -174.596
Base-Backbone interact. energy: -0.006
local terms energy: -162.032852
where:
bonds (distance) C4'-P energy: -29.705
bonds (distance) P-C4' energy: -27.271
flat angles C4'-P-C4' energy: -33.749
flat angles P-C4'-P energy: -22.986
tors. eta vs tors. theta energy: -48.321
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: 2, replica: 9
=====================================
Write number: 426
Temperature: 0.950000
Total energy: -581.108226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.108226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.206948 (E_RNA)
where:
Base-Base interactions energy: -420.816
where: short stacking energy: -165.323
Base-Backbone interact. energy: -0.000
local terms energy: -160.390203
where:
bonds (distance) C4'-P energy: -27.486
bonds (distance) P-C4' energy: -27.669
flat angles C4'-P-C4' energy: -33.414
flat angles P-C4'-P energy: -24.640
tors. eta vs tors. theta energy: -47.181
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: 5
=====================================
Write number: 426
Temperature: 1.000000
Total energy: -566.698444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.698444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.928451 (E_RNA)
where:
Base-Base interactions energy: -408.573
where: short stacking energy: -167.808
Base-Backbone interact. energy: -0.306
local terms energy: -158.049939
where:
bonds (distance) C4'-P energy: -29.634
bonds (distance) P-C4' energy: -29.487
flat angles C4'-P-C4' energy: -29.602
flat angles P-C4'-P energy: -22.752
tors. eta vs tors. theta energy: -46.575
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 426
Temperature: 1.050000
Total energy: -566.441499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.441499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.728044 (E_RNA)
where:
Base-Base interactions energy: -413.295
where: short stacking energy: -163.946
Base-Backbone interact. energy: -0.156
local terms energy: -153.277317
where:
bonds (distance) C4'-P energy: -22.870
bonds (distance) P-C4' energy: -30.390
flat angles C4'-P-C4' energy: -27.143
flat angles P-C4'-P energy: -25.381
tors. eta vs tors. theta energy: -47.492
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: 5, replica: 2
=====================================
Write number: 426
Temperature: 1.100000
Total energy: -557.325428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.325428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.802427 (E_RNA)
where:
Base-Base interactions energy: -403.275
where: short stacking energy: -161.411
Base-Backbone interact. energy: -0.282
local terms energy: -154.246295
where:
bonds (distance) C4'-P energy: -21.884
bonds (distance) P-C4' energy: -31.240
flat angles C4'-P-C4' energy: -35.043
flat angles P-C4'-P energy: -17.544
tors. eta vs tors. theta energy: -48.535
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: 426
Temperature: 1.150000
Total energy: -556.135862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.135862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.344646 (E_RNA)
where:
Base-Base interactions energy: -399.211
where: short stacking energy: -154.507
Base-Backbone interact. energy: -0.139
local terms energy: -156.995013
where:
bonds (distance) C4'-P energy: -29.037
bonds (distance) P-C4' energy: -21.631
flat angles C4'-P-C4' energy: -32.638
flat angles P-C4'-P energy: -25.168
tors. eta vs tors. theta energy: -48.522
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: 7, replica: 1
=====================================
Write number: 426
Temperature: 1.200000
Total energy: -542.211259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.211259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.325809 (E_RNA)
where:
Base-Base interactions energy: -398.270
where: short stacking energy: -150.974
Base-Backbone interact. energy: -0.209
local terms energy: -143.847222
where:
bonds (distance) C4'-P energy: -24.704
bonds (distance) P-C4' energy: -23.218
flat angles C4'-P-C4' energy: -28.213
flat angles P-C4'-P energy: -18.392
tors. eta vs tors. theta energy: -49.320
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: 8, replica: 8
=====================================
Write number: 426
Temperature: 1.250000
Total energy: -543.618161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.618161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.909652 (E_RNA)
where:
Base-Base interactions energy: -397.641
where: short stacking energy: -159.078
Base-Backbone interact. energy: -0.001
local terms energy: -146.268359
where:
bonds (distance) C4'-P energy: -24.222
bonds (distance) P-C4' energy: -26.413
flat angles C4'-P-C4' energy: -31.112
flat angles P-C4'-P energy: -18.416
tors. eta vs tors. theta energy: -46.105
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: 9, replica: 4
=====================================
Write number: 426
Temperature: 1.300000
Total energy: -505.947766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.947766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.251880 (E_RNA)
where:
Base-Base interactions energy: -376.652
where: short stacking energy: -154.307
Base-Backbone interact. energy: -0.104
local terms energy: -129.496521
where:
bonds (distance) C4'-P energy: -16.374
bonds (distance) P-C4' energy: -27.707
flat angles C4'-P-C4' energy: -25.004
flat angles P-C4'-P energy: -17.768
tors. eta vs tors. theta energy: -42.644
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: 10
=====================================
Write number: 426
Temperature: 1.350000
Total energy: -432.922555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.922555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.537532 (E_RNA)
where:
Base-Base interactions energy: -323.635
where: short stacking energy: -123.151
Base-Backbone interact. energy: 1.160
local terms energy: -115.062295
where:
bonds (distance) C4'-P energy: -19.463
bonds (distance) P-C4' energy: -26.501
flat angles C4'-P-C4' energy: -24.943
flat angles P-C4'-P energy: -17.154
tors. eta vs tors. theta energy: -27.001
Dist. restrs. and SS energy: 4.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 427
Temperature: 0.900000
Total energy: -594.153324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.153324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.296591 (E_RNA)
where:
Base-Base interactions energy: -430.284
where: short stacking energy: -175.097
Base-Backbone interact. energy: -0.158
local terms energy: -163.854607
where:
bonds (distance) C4'-P energy: -28.839
bonds (distance) P-C4' energy: -29.926
flat angles C4'-P-C4' energy: -33.342
flat angles P-C4'-P energy: -21.529
tors. eta vs tors. theta energy: -50.218
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: 427
Temperature: 0.950000
Total energy: -582.258345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.258345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.473832 (E_RNA)
where:
Base-Base interactions energy: -415.892
where: short stacking energy: -168.081
Base-Backbone interact. energy: -0.256
local terms energy: -166.326615
where:
bonds (distance) C4'-P energy: -30.338
bonds (distance) P-C4' energy: -27.274
flat angles C4'-P-C4' energy: -35.889
flat angles P-C4'-P energy: -26.160
tors. eta vs tors. theta energy: -46.665
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: 3, replica: 5
=====================================
Write number: 427
Temperature: 1.000000
Total energy: -570.010885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.010885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.437183 (E_RNA)
where:
Base-Base interactions energy: -408.295
where: short stacking energy: -156.861
Base-Backbone interact. energy: -0.043
local terms energy: -162.270120
where:
bonds (distance) C4'-P energy: -28.459
bonds (distance) P-C4' energy: -30.254
flat angles C4'-P-C4' energy: -32.482
flat angles P-C4'-P energy: -24.243
tors. eta vs tors. theta energy: -46.832
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 427
Temperature: 1.050000
Total energy: -568.000217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.000217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.613285 (E_RNA)
where:
Base-Base interactions energy: -418.376
where: short stacking energy: -175.252
Base-Backbone interact. energy: -0.002
local terms energy: -150.235075
where:
bonds (distance) C4'-P energy: -20.720
bonds (distance) P-C4' energy: -23.701
flat angles C4'-P-C4' energy: -34.005
flat angles P-C4'-P energy: -23.978
tors. eta vs tors. theta energy: -47.831
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: 3
=====================================
Write number: 427
Temperature: 1.100000
Total energy: -556.860322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.860322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.995680 (E_RNA)
where:
Base-Base interactions energy: -405.153
where: short stacking energy: -159.788
Base-Backbone interact. energy: -0.182
local terms energy: -151.660393
where:
bonds (distance) C4'-P energy: -25.971
bonds (distance) P-C4' energy: -25.246
flat angles C4'-P-C4' energy: -31.737
flat angles P-C4'-P energy: -24.502
tors. eta vs tors. theta energy: -44.205
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 427
Temperature: 1.150000
Total energy: -563.217538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.217538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.505389 (E_RNA)
where:
Base-Base interactions energy: -409.794
where: short stacking energy: -161.882
Base-Backbone interact. energy: -0.002
local terms energy: -153.709318
where:
bonds (distance) C4'-P energy: -26.006
bonds (distance) P-C4' energy: -30.324
flat angles C4'-P-C4' energy: -25.755
flat angles P-C4'-P energy: -23.545
tors. eta vs tors. theta energy: -48.080
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 427
Temperature: 1.200000
Total energy: -555.854908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.854908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.068972 (E_RNA)
where:
Base-Base interactions energy: -399.269
where: short stacking energy: -166.588
Base-Backbone interact. energy: -0.160
local terms energy: -157.640493
where:
bonds (distance) C4'-P energy: -26.184
bonds (distance) P-C4' energy: -28.025
flat angles C4'-P-C4' energy: -31.228
flat angles P-C4'-P energy: -22.566
tors. eta vs tors. theta energy: -49.637
Dist. restrs. and SS energy: 1.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 427
Temperature: 1.250000
Total energy: -542.660346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.660346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.847970 (E_RNA)
where:
Base-Base interactions energy: -391.868
where: short stacking energy: -150.619
Base-Backbone interact. energy: -0.103
local terms energy: -150.877250
where:
bonds (distance) C4'-P energy: -26.983
bonds (distance) P-C4' energy: -28.807
flat angles C4'-P-C4' energy: -29.375
flat angles P-C4'-P energy: -20.389
tors. eta vs tors. theta energy: -45.323
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: 4
=====================================
Write number: 427
Temperature: 1.300000
Total energy: -509.984319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.984319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.386455 (E_RNA)
where:
Base-Base interactions energy: -380.836
where: short stacking energy: -145.686
Base-Backbone interact. energy: 0.770
local terms energy: -132.416230
where:
bonds (distance) C4'-P energy: -28.819
bonds (distance) P-C4' energy: -23.736
flat angles C4'-P-C4' energy: -20.802
flat angles P-C4'-P energy: -18.180
tors. eta vs tors. theta energy: -40.879
Dist. restrs. and SS energy: 0.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.095 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 427
Temperature: 1.350000
Total energy: -464.724260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.724260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.215280 (E_RNA)
where:
Base-Base interactions energy: -348.862
where: short stacking energy: -133.911
Base-Backbone interact. energy: 0.346
local terms energy: -118.223409
where:
bonds (distance) C4'-P energy: -18.975
bonds (distance) P-C4' energy: -19.116
flat angles C4'-P-C4' energy: -26.285
flat angles P-C4'-P energy: -16.208
tors. eta vs tors. theta energy: -37.639
Dist. restrs. and SS energy: 1.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 428
Temperature: 0.900000
Total energy: -584.696118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.696118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.920050 (E_RNA)
where:
Base-Base interactions energy: -422.008
where: short stacking energy: -161.911
Base-Backbone interact. energy: -0.240
local terms energy: -162.672467
where:
bonds (distance) C4'-P energy: -29.738
bonds (distance) P-C4' energy: -24.144
flat angles C4'-P-C4' energy: -31.610
flat angles P-C4'-P energy: -27.004
tors. eta vs tors. theta energy: -50.176
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: 6
=====================================
Write number: 428
Temperature: 0.950000
Total energy: -582.788338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.788338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.294575 (E_RNA)
where:
Base-Base interactions energy: -418.456
where: short stacking energy: -164.062
Base-Backbone interact. energy: -0.002
local terms energy: -164.835945
where:
bonds (distance) C4'-P energy: -27.480
bonds (distance) P-C4' energy: -29.944
flat angles C4'-P-C4' energy: -30.978
flat angles P-C4'-P energy: -28.774
tors. eta vs tors. theta energy: -47.660
Dist. restrs. and SS energy: 0.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 428
Temperature: 1.000000
Total energy: -578.184657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.184657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.563190 (E_RNA)
where:
Base-Base interactions energy: -416.707
where: short stacking energy: -166.314
Base-Backbone interact. energy: -0.000
local terms energy: -162.984433
where:
bonds (distance) C4'-P energy: -31.877
bonds (distance) P-C4' energy: -25.468
flat angles C4'-P-C4' energy: -34.006
flat angles P-C4'-P energy: -23.828
tors. eta vs tors. theta energy: -47.805
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.128 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 428
Temperature: 1.050000
Total energy: -573.926367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.926367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.512070 (E_RNA)
where:
Base-Base interactions energy: -421.305
where: short stacking energy: -173.615
Base-Backbone interact. energy: -0.084
local terms energy: -153.886550
where:
bonds (distance) C4'-P energy: -20.340
bonds (distance) P-C4' energy: -25.630
flat angles C4'-P-C4' energy: -34.019
flat angles P-C4'-P energy: -22.875
tors. eta vs tors. theta energy: -51.023
Dist. restrs. and SS energy: 0.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.764 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 428
Temperature: 1.100000
Total energy: -570.641406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.641406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.485646 (E_RNA)
where:
Base-Base interactions energy: -406.338
where: short stacking energy: -165.725
Base-Backbone interact. energy: -0.005
local terms energy: -165.341613
where:
bonds (distance) C4'-P energy: -27.271
bonds (distance) P-C4' energy: -28.784
flat angles C4'-P-C4' energy: -33.424
flat angles P-C4'-P energy: -27.804
tors. eta vs tors. theta energy: -48.059
Dist. restrs. and SS energy: 0.844 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 428
Temperature: 1.150000
Total energy: -542.116762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.116762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.652369 (E_RNA)
where:
Base-Base interactions energy: -396.418
where: short stacking energy: -150.477
Base-Backbone interact. energy: -0.296
local terms energy: -146.169976
where:
bonds (distance) C4'-P energy: -28.040
bonds (distance) P-C4' energy: -24.436
flat angles C4'-P-C4' energy: -33.517
flat angles P-C4'-P energy: -21.037
tors. eta vs tors. theta energy: -39.140
Dist. restrs. and SS energy: 0.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 428
Temperature: 1.200000
Total energy: -536.793227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.793227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.045101 (E_RNA)
where:
Base-Base interactions energy: -397.538
where: short stacking energy: -156.294
Base-Backbone interact. energy: -0.005
local terms energy: -139.502003
where:
bonds (distance) C4'-P energy: -13.989
bonds (distance) P-C4' energy: -31.568
flat angles C4'-P-C4' energy: -28.575
flat angles P-C4'-P energy: -17.585
tors. eta vs tors. theta energy: -47.785
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 428
Temperature: 1.250000
Total energy: -540.860175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.860175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.047887 (E_RNA)
where:
Base-Base interactions energy: -396.719
where: short stacking energy: -156.460
Base-Backbone interact. energy: -0.006
local terms energy: -144.322914
where:
bonds (distance) C4'-P energy: -22.347
bonds (distance) P-C4' energy: -24.146
flat angles C4'-P-C4' energy: -29.378
flat angles P-C4'-P energy: -22.288
tors. eta vs tors. theta energy: -46.164
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: 4
=====================================
Write number: 428
Temperature: 1.300000
Total energy: -525.467574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.467574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.774879 (E_RNA)
where:
Base-Base interactions energy: -387.473
where: short stacking energy: -155.229
Base-Backbone interact. energy: -0.004
local terms energy: -142.500496
where:
bonds (distance) C4'-P energy: -26.658
bonds (distance) P-C4' energy: -21.444
flat angles C4'-P-C4' energy: -25.541
flat angles P-C4'-P energy: -21.861
tors. eta vs tors. theta energy: -46.997
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.202 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 428
Temperature: 1.350000
Total energy: -443.902134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.902134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.471076 (E_RNA)
where:
Base-Base interactions energy: -326.250
where: short stacking energy: -121.568
Base-Backbone interact. energy: -0.661
local terms energy: -120.559159
where:
bonds (distance) C4'-P energy: -9.881
bonds (distance) P-C4' energy: -27.939
flat angles C4'-P-C4' energy: -27.438
flat angles P-C4'-P energy: -21.320
tors. eta vs tors. theta energy: -33.982
Dist. restrs. and SS energy: 3.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 429
Temperature: 0.900000
Total energy: -588.689468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.689468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.754480 (E_RNA)
where:
Base-Base interactions energy: -423.556
where: short stacking energy: -173.716
Base-Backbone interact. energy: -0.008
local terms energy: -165.190425
where:
bonds (distance) C4'-P energy: -24.714
bonds (distance) P-C4' energy: -34.413
flat angles C4'-P-C4' energy: -32.488
flat angles P-C4'-P energy: -21.749
tors. eta vs tors. theta energy: -51.827
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 429
Temperature: 0.950000
Total energy: -582.487500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.487500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.582709 (E_RNA)
where:
Base-Base interactions energy: -421.387
where: short stacking energy: -169.665
Base-Backbone interact. energy: -0.459
local terms energy: -160.736865
where:
bonds (distance) C4'-P energy: -23.863
bonds (distance) P-C4' energy: -30.215
flat angles C4'-P-C4' energy: -34.165
flat angles P-C4'-P energy: -23.806
tors. eta vs tors. theta energy: -48.688
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: 2
=====================================
Write number: 429
Temperature: 1.000000
Total energy: -579.910915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.910915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.179052 (E_RNA)
where:
Base-Base interactions energy: -422.568
where: short stacking energy: -166.579
Base-Backbone interact. energy: -0.005
local terms energy: -157.796587
where:
bonds (distance) C4'-P energy: -29.332
bonds (distance) P-C4' energy: -26.719
flat angles C4'-P-C4' energy: -33.184
flat angles P-C4'-P energy: -21.712
tors. eta vs tors. theta energy: -46.849
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 429
Temperature: 1.050000
Total energy: -565.352512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.352512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.726168 (E_RNA)
where:
Base-Base interactions energy: -411.829
where: short stacking energy: -169.168
Base-Backbone interact. energy: -0.322
local terms energy: -153.575827
where:
bonds (distance) C4'-P energy: -30.472
bonds (distance) P-C4' energy: -22.260
flat angles C4'-P-C4' energy: -33.038
flat angles P-C4'-P energy: -18.503
tors. eta vs tors. theta energy: -49.303
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: 5, replica: 5
=====================================
Write number: 429
Temperature: 1.100000
Total energy: -559.938683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.938683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.464775 (E_RNA)
where:
Base-Base interactions energy: -406.900
where: short stacking energy: -162.046
Base-Backbone interact. energy: -0.398
local terms energy: -153.238230
where:
bonds (distance) C4'-P energy: -20.120
bonds (distance) P-C4' energy: -31.878
flat angles C4'-P-C4' energy: -31.737
flat angles P-C4'-P energy: -21.467
tors. eta vs tors. theta energy: -48.036
Dist. restrs. and SS energy: 0.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 429
Temperature: 1.150000
Total energy: -552.304511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.304511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.391429 (E_RNA)
where:
Base-Base interactions energy: -405.624
where: short stacking energy: -162.545
Base-Backbone interact. energy: -0.128
local terms energy: -146.639036
where:
bonds (distance) C4'-P energy: -17.548
bonds (distance) P-C4' energy: -27.566
flat angles C4'-P-C4' energy: -33.551
flat angles P-C4'-P energy: -19.905
tors. eta vs tors. theta energy: -48.070
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: 7, replica: 3
=====================================
Write number: 429
Temperature: 1.200000
Total energy: -537.757449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.757449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.842338 (E_RNA)
where:
Base-Base interactions energy: -396.925
where: short stacking energy: -148.122
Base-Backbone interact. energy: -0.293
local terms energy: -142.906914
where:
bonds (distance) C4'-P energy: -22.243
bonds (distance) P-C4' energy: -26.129
flat angles C4'-P-C4' energy: -28.594
flat angles P-C4'-P energy: -19.090
tors. eta vs tors. theta energy: -46.851
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.283 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 429
Temperature: 1.250000
Total energy: -540.975922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.975922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.419961 (E_RNA)
where:
Base-Base interactions energy: -395.658
where: short stacking energy: -161.108
Base-Backbone interact. energy: -0.010
local terms energy: -145.752658
where:
bonds (distance) C4'-P energy: -24.889
bonds (distance) P-C4' energy: -21.122
flat angles C4'-P-C4' energy: -29.359
flat angles P-C4'-P energy: -22.666
tors. eta vs tors. theta energy: -47.718
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: 429
Temperature: 1.300000
Total energy: -526.536501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.536501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.887135 (E_RNA)
where:
Base-Base interactions energy: -390.783
where: short stacking energy: -162.190
Base-Backbone interact. energy: -0.020
local terms energy: -138.545316
where:
bonds (distance) C4'-P energy: -10.647
bonds (distance) P-C4' energy: -27.493
flat angles C4'-P-C4' energy: -31.519
flat angles P-C4'-P energy: -22.805
tors. eta vs tors. theta energy: -46.081
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.461 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 429
Temperature: 1.350000
Total energy: -451.863972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.863972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.566261 (E_RNA)
where:
Base-Base interactions energy: -333.125
where: short stacking energy: -127.451
Base-Backbone interact. energy: 0.733
local terms energy: -124.173850
where:
bonds (distance) C4'-P energy: -22.764
bonds (distance) P-C4' energy: -22.973
flat angles C4'-P-C4' energy: -28.289
flat angles P-C4'-P energy: -18.913
tors. eta vs tors. theta energy: -31.235
Dist. restrs. and SS energy: 4.702 (S_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: 430
Temperature: 0.900000
Total energy: -602.967973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.967973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.088631 (E_RNA)
where:
Base-Base interactions energy: -434.819
where: short stacking energy: -178.151
Base-Backbone interact. energy: -0.165
local terms energy: -168.105304
where:
bonds (distance) C4'-P energy: -28.327
bonds (distance) P-C4' energy: -26.768
flat angles C4'-P-C4' energy: -35.476
flat angles P-C4'-P energy: -25.456
tors. eta vs tors. theta energy: -52.078
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: 430
Temperature: 0.950000
Total energy: -588.032057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.032057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.303155 (E_RNA)
where:
Base-Base interactions energy: -422.060
where: short stacking energy: -170.909
Base-Backbone interact. energy: -0.418
local terms energy: -165.825378
where:
bonds (distance) C4'-P energy: -32.598
bonds (distance) P-C4' energy: -27.252
flat angles C4'-P-C4' energy: -34.512
flat angles P-C4'-P energy: -24.192
tors. eta vs tors. theta energy: -47.271
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: 7
=====================================
Write number: 430
Temperature: 1.000000
Total energy: -586.223649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.223649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.375863 (E_RNA)
where:
Base-Base interactions energy: -422.513
where: short stacking energy: -165.911
Base-Backbone interact. energy: -0.076
local terms energy: -163.787047
where:
bonds (distance) C4'-P energy: -26.730
bonds (distance) P-C4' energy: -30.654
flat angles C4'-P-C4' energy: -31.210
flat angles P-C4'-P energy: -24.897
tors. eta vs tors. theta energy: -50.296
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: 4, replica: 2
=====================================
Write number: 430
Temperature: 1.050000
Total energy: -574.489539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.489539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.821722 (E_RNA)
where:
Base-Base interactions energy: -415.428
where: short stacking energy: -162.842
Base-Backbone interact. energy: -0.427
local terms energy: -158.967100
where:
bonds (distance) C4'-P energy: -29.627
bonds (distance) P-C4' energy: -27.829
flat angles C4'-P-C4' energy: -33.940
flat angles P-C4'-P energy: -17.533
tors. eta vs tors. theta energy: -50.038
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: 5
=====================================
Write number: 430
Temperature: 1.100000
Total energy: -564.674021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.674021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.328455 (E_RNA)
where:
Base-Base interactions energy: -418.408
where: short stacking energy: -168.883
Base-Backbone interact. energy: -0.005
local terms energy: -147.200824
where:
bonds (distance) C4'-P energy: -21.897
bonds (distance) P-C4' energy: -26.412
flat angles C4'-P-C4' energy: -29.681
flat angles P-C4'-P energy: -20.555
tors. eta vs tors. theta energy: -48.656
Dist. restrs. and SS energy: 0.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 430
Temperature: 1.150000
Total energy: -548.946487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.946487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.094178 (E_RNA)
where:
Base-Base interactions energy: -407.429
where: short stacking energy: -162.409
Base-Backbone interact. energy: -0.077
local terms energy: -141.587750
where:
bonds (distance) C4'-P energy: -23.295
bonds (distance) P-C4' energy: -27.224
flat angles C4'-P-C4' energy: -30.260
flat angles P-C4'-P energy: -14.987
tors. eta vs tors. theta energy: -45.822
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: 7, replica: 3
=====================================
Write number: 430
Temperature: 1.200000
Total energy: -549.038986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.038986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.340964 (E_RNA)
where:
Base-Base interactions energy: -398.048
where: short stacking energy: -159.608
Base-Backbone interact. energy: -0.576
local terms energy: -151.210879
where:
bonds (distance) C4'-P energy: -24.847
bonds (distance) P-C4' energy: -32.565
flat angles C4'-P-C4' energy: -28.182
flat angles P-C4'-P energy: -18.235
tors. eta vs tors. theta energy: -47.382
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 430
Temperature: 1.250000
Total energy: -530.686695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.686695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.989011 (E_RNA)
where:
Base-Base interactions energy: -392.623
where: short stacking energy: -152.063
Base-Backbone interact. energy: -0.351
local terms energy: -138.014309
where:
bonds (distance) C4'-P energy: -23.389
bonds (distance) P-C4' energy: -26.508
flat angles C4'-P-C4' energy: -24.700
flat angles P-C4'-P energy: -21.340
tors. eta vs tors. theta energy: -42.077
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 430
Temperature: 1.300000
Total energy: -526.100181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.100181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.703732 (E_RNA)
where:
Base-Base interactions energy: -394.397
where: short stacking energy: -163.177
Base-Backbone interact. energy: -0.666
local terms energy: -131.640641
where:
bonds (distance) C4'-P energy: -13.901
bonds (distance) P-C4' energy: -20.914
flat angles C4'-P-C4' energy: -28.688
flat angles P-C4'-P energy: -21.666
tors. eta vs tors. theta energy: -46.471
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: 10, replica: 10
=====================================
Write number: 430
Temperature: 1.350000
Total energy: -447.330641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.330641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.133361 (E_RNA)
where:
Base-Base interactions energy: -332.755
where: short stacking energy: -131.197
Base-Backbone interact. energy: -1.332
local terms energy: -115.045950
where:
bonds (distance) C4'-P energy: -9.610
bonds (distance) P-C4' energy: -28.023
flat angles C4'-P-C4' energy: -24.330
flat angles P-C4'-P energy: -17.983
tors. eta vs tors. theta energy: -35.100
Dist. restrs. and SS energy: 1.803 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 431
Temperature: 0.900000
Total energy: -584.751178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.751178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.961555 (E_RNA)
where:
Base-Base interactions energy: -418.636
where: short stacking energy: -167.229
Base-Backbone interact. energy: -0.616
local terms energy: -165.709113
where:
bonds (distance) C4'-P energy: -26.070
bonds (distance) P-C4' energy: -29.819
flat angles C4'-P-C4' energy: -34.835
flat angles P-C4'-P energy: -25.102
tors. eta vs tors. theta energy: -49.882
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: 7
=====================================
Write number: 431
Temperature: 0.950000
Total energy: -596.742854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.742854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.885373 (E_RNA)
where:
Base-Base interactions energy: -431.464
where: short stacking energy: -171.207
Base-Backbone interact. energy: -0.001
local terms energy: -165.420384
where:
bonds (distance) C4'-P energy: -32.367
bonds (distance) P-C4' energy: -26.183
flat angles C4'-P-C4' energy: -31.093
flat angles P-C4'-P energy: -26.283
tors. eta vs tors. theta energy: -49.494
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: 6
=====================================
Write number: 431
Temperature: 1.000000
Total energy: -577.596271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.596271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.760742 (E_RNA)
where:
Base-Base interactions energy: -417.409
where: short stacking energy: -168.191
Base-Backbone interact. energy: -0.084
local terms energy: -160.267871
where:
bonds (distance) C4'-P energy: -24.007
bonds (distance) P-C4' energy: -29.632
flat angles C4'-P-C4' energy: -32.714
flat angles P-C4'-P energy: -22.533
tors. eta vs tors. theta energy: -51.381
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: 2
=====================================
Write number: 431
Temperature: 1.050000
Total energy: -567.698971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.698971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.834318 (E_RNA)
where:
Base-Base interactions energy: -418.591
where: short stacking energy: -165.369
Base-Backbone interact. energy: -0.002
local terms energy: -149.242048
where:
bonds (distance) C4'-P energy: -23.227
bonds (distance) P-C4' energy: -29.217
flat angles C4'-P-C4' energy: -31.406
flat angles P-C4'-P energy: -18.500
tors. eta vs tors. theta energy: -46.892
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 431
Temperature: 1.100000
Total energy: -557.170011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.170011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.570841 (E_RNA)
where:
Base-Base interactions energy: -409.171
where: short stacking energy: -158.583
Base-Backbone interact. energy: -0.058
local terms energy: -150.112768
where:
bonds (distance) C4'-P energy: -25.054
bonds (distance) P-C4' energy: -22.748
flat angles C4'-P-C4' energy: -31.622
flat angles P-C4'-P energy: -27.724
tors. eta vs tors. theta energy: -42.964
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.771 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 431
Temperature: 1.150000
Total energy: -546.311497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.311497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.853198 (E_RNA)
where:
Base-Base interactions energy: -401.719
where: short stacking energy: -157.631
Base-Backbone interact. energy: -0.040
local terms energy: -145.094135
where:
bonds (distance) C4'-P energy: -31.410
bonds (distance) P-C4' energy: -25.689
flat angles C4'-P-C4' energy: -27.426
flat angles P-C4'-P energy: -14.795
tors. eta vs tors. theta energy: -45.774
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: 7, replica: 3
=====================================
Write number: 431
Temperature: 1.200000
Total energy: -548.428985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.428985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.849909 (E_RNA)
where:
Base-Base interactions energy: -405.408
where: short stacking energy: -159.320
Base-Backbone interact. energy: -0.303
local terms energy: -143.138456
where:
bonds (distance) C4'-P energy: -23.803
bonds (distance) P-C4' energy: -20.206
flat angles C4'-P-C4' energy: -30.580
flat angles P-C4'-P energy: -23.511
tors. eta vs tors. theta energy: -45.039
Dist. restrs. and SS energy: 0.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 431
Temperature: 1.250000
Total energy: -530.140161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.140161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.947979 (E_RNA)
where:
Base-Base interactions energy: -402.155
where: short stacking energy: -159.774
Base-Backbone interact. energy: -0.170
local terms energy: -129.122000
where:
bonds (distance) C4'-P energy: -17.413
bonds (distance) P-C4' energy: -19.545
flat angles C4'-P-C4' energy: -32.354
flat angles P-C4'-P energy: -14.048
tors. eta vs tors. theta energy: -45.764
Dist. restrs. and SS energy: 0.808 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 431
Temperature: 1.300000
Total energy: -528.990028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.990028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.323871 (E_RNA)
where:
Base-Base interactions energy: -389.237
where: short stacking energy: -146.211
Base-Backbone interact. energy: -0.009
local terms energy: -140.078436
where:
bonds (distance) C4'-P energy: -24.437
bonds (distance) P-C4' energy: -20.359
flat angles C4'-P-C4' energy: -28.785
flat angles P-C4'-P energy: -22.141
tors. eta vs tors. theta energy: -44.356
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: 10
=====================================
Write number: 431
Temperature: 1.350000
Total energy: -436.860472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.860472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.506464 (E_RNA)
where:
Base-Base interactions energy: -313.778
where: short stacking energy: -122.291
Base-Backbone interact. energy: 0.273
local terms energy: -128.001407
where:
bonds (distance) C4'-P energy: -21.477
bonds (distance) P-C4' energy: -27.977
flat angles C4'-P-C4' energy: -27.249
flat angles P-C4'-P energy: -21.440
tors. eta vs tors. theta energy: -29.859
Dist. restrs. and SS energy: 4.646 (S_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: 432
Temperature: 0.900000
Total energy: -593.970738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.970738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.145694 (E_RNA)
where:
Base-Base interactions energy: -429.207
where: short stacking energy: -170.085
Base-Backbone interact. energy: -0.008
local terms energy: -164.930749
where:
bonds (distance) C4'-P energy: -28.066
bonds (distance) P-C4' energy: -32.174
flat angles C4'-P-C4' energy: -29.563
flat angles P-C4'-P energy: -23.322
tors. eta vs tors. theta energy: -51.805
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: 9
=====================================
Write number: 432
Temperature: 0.950000
Total energy: -583.610025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.610025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.672288 (E_RNA)
where:
Base-Base interactions energy: -425.516
where: short stacking energy: -167.345
Base-Backbone interact. energy: -0.001
local terms energy: -158.155063
where:
bonds (distance) C4'-P energy: -20.090
bonds (distance) P-C4' energy: -33.930
flat angles C4'-P-C4' energy: -31.270
flat angles P-C4'-P energy: -23.465
tors. eta vs tors. theta energy: -49.399
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: 2
=====================================
Write number: 432
Temperature: 1.000000
Total energy: -572.274636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.274636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.427386 (E_RNA)
where:
Base-Base interactions energy: -423.633
where: short stacking energy: -172.496
Base-Backbone interact. energy: -0.001
local terms energy: -148.793684
where:
bonds (distance) C4'-P energy: -22.524
bonds (distance) P-C4' energy: -23.901
flat angles C4'-P-C4' energy: -32.413
flat angles P-C4'-P energy: -19.259
tors. eta vs tors. theta energy: -50.697
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: 6
=====================================
Write number: 432
Temperature: 1.050000
Total energy: -567.299290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.299290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.328508 (E_RNA)
where:
Base-Base interactions energy: -420.933
where: short stacking energy: -161.535
Base-Backbone interact. energy: -0.003
local terms energy: -146.392656
where:
bonds (distance) C4'-P energy: -22.266
bonds (distance) P-C4' energy: -26.226
flat angles C4'-P-C4' energy: -27.144
flat angles P-C4'-P energy: -23.401
tors. eta vs tors. theta energy: -47.355
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: 5
=====================================
Write number: 432
Temperature: 1.100000
Total energy: -559.592336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.592336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.931316 (E_RNA)
where:
Base-Base interactions energy: -406.324
where: short stacking energy: -162.823
Base-Backbone interact. energy: -0.123
local terms energy: -153.860976
where:
bonds (distance) C4'-P energy: -20.382
bonds (distance) P-C4' energy: -29.367
flat angles C4'-P-C4' energy: -30.985
flat angles P-C4'-P energy: -23.554
tors. eta vs tors. theta energy: -49.572
Dist. restrs. and SS energy: 0.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 432
Temperature: 1.150000
Total energy: -539.033061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.033061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.304812 (E_RNA)
where:
Base-Base interactions energy: -398.226
where: short stacking energy: -151.660
Base-Backbone interact. energy: -0.162
local terms energy: -140.917101
where:
bonds (distance) C4'-P energy: -23.194
bonds (distance) P-C4' energy: -24.679
flat angles C4'-P-C4' energy: -22.029
flat angles P-C4'-P energy: -26.463
tors. eta vs tors. theta energy: -44.552
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: 7, replica: 3
=====================================
Write number: 432
Temperature: 1.200000
Total energy: -539.610091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.610091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.397609 (E_RNA)
where:
Base-Base interactions energy: -402.947
where: short stacking energy: -167.379
Base-Backbone interact. energy: -0.494
local terms energy: -136.956623
where:
bonds (distance) C4'-P energy: -18.790
bonds (distance) P-C4' energy: -18.926
flat angles C4'-P-C4' energy: -29.514
flat angles P-C4'-P energy: -20.547
tors. eta vs tors. theta energy: -49.181
Dist. restrs. and SS energy: 0.788 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 432
Temperature: 1.250000
Total energy: -535.459242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.459242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.625650 (E_RNA)
where:
Base-Base interactions energy: -391.584
where: short stacking energy: -156.548
Base-Backbone interact. energy: -0.332
local terms energy: -145.680514
where:
bonds (distance) C4'-P energy: -18.546
bonds (distance) P-C4' energy: -27.879
flat angles C4'-P-C4' energy: -32.117
flat angles P-C4'-P energy: -17.316
tors. eta vs tors. theta energy: -49.822
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.971 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 432
Temperature: 1.300000
Total energy: -475.042540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.042540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.192929 (E_RNA)
where:
Base-Base interactions energy: -349.614
where: short stacking energy: -136.655
Base-Backbone interact. energy: -0.267
local terms energy: -126.311699
where:
bonds (distance) C4'-P energy: -23.214
bonds (distance) P-C4' energy: -21.364
flat angles C4'-P-C4' energy: -25.272
flat angles P-C4'-P energy: -23.900
tors. eta vs tors. theta energy: -32.561
Dist. restrs. and SS energy: 1.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 432
Temperature: 1.350000
Total energy: -546.396121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.396121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.748127 (E_RNA)
where:
Base-Base interactions energy: -397.049
where: short stacking energy: -151.041
Base-Backbone interact. energy: -0.148
local terms energy: -149.550863
where:
bonds (distance) C4'-P energy: -22.506
bonds (distance) P-C4' energy: -26.952
flat angles C4'-P-C4' energy: -32.551
flat angles P-C4'-P energy: -20.292
tors. eta vs tors. theta energy: -47.249
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: 1, replica: 7
=====================================
Write number: 433
Temperature: 0.900000
Total energy: -593.039014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.039014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.242400 (E_RNA)
where:
Base-Base interactions energy: -428.813
where: short stacking energy: -173.340
Base-Backbone interact. energy: -0.001
local terms energy: -164.428057
where:
bonds (distance) C4'-P energy: -29.683
bonds (distance) P-C4' energy: -24.458
flat angles C4'-P-C4' energy: -34.822
flat angles P-C4'-P energy: -25.936
tors. eta vs tors. theta energy: -49.529
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: 9
=====================================
Write number: 433
Temperature: 0.950000
Total energy: -585.643065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.643065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.905390 (E_RNA)
where:
Base-Base interactions energy: -421.162
where: short stacking energy: -169.405
Base-Backbone interact. energy: -0.617
local terms energy: -164.126676
where:
bonds (distance) C4'-P energy: -27.158
bonds (distance) P-C4' energy: -27.551
flat angles C4'-P-C4' energy: -32.304
flat angles P-C4'-P energy: -28.708
tors. eta vs tors. theta energy: -48.406
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 433
Temperature: 1.000000
Total energy: -587.974856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.974856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.185441 (E_RNA)
where:
Base-Base interactions energy: -424.962
where: short stacking energy: -172.785
Base-Backbone interact. energy: -0.589
local terms energy: -162.634721
where:
bonds (distance) C4'-P energy: -24.398
bonds (distance) P-C4' energy: -32.114
flat angles C4'-P-C4' energy: -32.196
flat angles P-C4'-P energy: -23.466
tors. eta vs tors. theta energy: -50.461
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: 5
=====================================
Write number: 433
Temperature: 1.050000
Total energy: -565.158721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.158721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.244212 (E_RNA)
where:
Base-Base interactions energy: -415.534
where: short stacking energy: -161.194
Base-Backbone interact. energy: -0.394
local terms energy: -149.346397
where:
bonds (distance) C4'-P energy: -28.751
bonds (distance) P-C4' energy: -21.352
flat angles C4'-P-C4' energy: -30.322
flat angles P-C4'-P energy: -20.456
tors. eta vs tors. theta energy: -48.464
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 433
Temperature: 1.100000
Total energy: -565.927782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.927782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.262730 (E_RNA)
where:
Base-Base interactions energy: -413.641
where: short stacking energy: -167.869
Base-Backbone interact. energy: -0.240
local terms energy: -152.737459
where:
bonds (distance) C4'-P energy: -23.551
bonds (distance) P-C4' energy: -27.148
flat angles C4'-P-C4' energy: -29.593
flat angles P-C4'-P energy: -25.341
tors. eta vs tors. theta energy: -47.105
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 433
Temperature: 1.150000
Total energy: -564.034303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.034303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.590666 (E_RNA)
where:
Base-Base interactions energy: -403.091
where: short stacking energy: -159.040
Base-Backbone interact. energy: -0.010
local terms energy: -161.490162
where:
bonds (distance) C4'-P energy: -29.286
bonds (distance) P-C4' energy: -28.410
flat angles C4'-P-C4' energy: -31.449
flat angles P-C4'-P energy: -25.733
tors. eta vs tors. theta energy: -46.612
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: 433
Temperature: 1.200000
Total energy: -542.523957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.523957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.931917 (E_RNA)
where:
Base-Base interactions energy: -392.533
where: short stacking energy: -150.888
Base-Backbone interact. energy: -0.005
local terms energy: -150.394311
where:
bonds (distance) C4'-P energy: -27.803
bonds (distance) P-C4' energy: -29.540
flat angles C4'-P-C4' energy: -27.970
flat angles P-C4'-P energy: -19.495
tors. eta vs tors. theta energy: -45.586
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: 433
Temperature: 1.250000
Total energy: -529.391640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.391640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.777665 (E_RNA)
where:
Base-Base interactions energy: -400.562
where: short stacking energy: -153.584
Base-Backbone interact. energy: 0.711
local terms energy: -131.085695
where:
bonds (distance) C4'-P energy: -23.376
bonds (distance) P-C4' energy: -18.490
flat angles C4'-P-C4' energy: -26.346
flat angles P-C4'-P energy: -17.816
tors. eta vs tors. theta energy: -45.058
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.159 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 433
Temperature: 1.300000
Total energy: -484.891267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.891267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.523915 (E_RNA)
where:
Base-Base interactions energy: -363.684
where: short stacking energy: -135.422
Base-Backbone interact. energy: 0.575
local terms energy: -123.006343
where:
bonds (distance) C4'-P energy: -24.618
bonds (distance) P-C4' energy: -22.300
flat angles C4'-P-C4' energy: -27.160
flat angles P-C4'-P energy: -16.280
tors. eta vs tors. theta energy: -32.648
Dist. restrs. and SS energy: 0.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 433
Temperature: 1.350000
Total energy: -509.872840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.872840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.400507 (E_RNA)
where:
Base-Base interactions energy: -378.944
where: short stacking energy: -144.803
Base-Backbone interact. energy: -0.009
local terms energy: -131.447754
where:
bonds (distance) C4'-P energy: -24.430
bonds (distance) P-C4' energy: -22.812
flat angles C4'-P-C4' energy: -26.336
flat angles P-C4'-P energy: -16.332
tors. eta vs tors. theta energy: -41.538
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: 1, replica: 7
=====================================
Write number: 434
Temperature: 0.900000
Total energy: -590.325945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.325945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.501514 (E_RNA)
where:
Base-Base interactions energy: -427.440
where: short stacking energy: -169.924
Base-Backbone interact. energy: -0.580
local terms energy: -162.481776
where:
bonds (distance) C4'-P energy: -29.040
bonds (distance) P-C4' energy: -26.398
flat angles C4'-P-C4' energy: -31.158
flat angles P-C4'-P energy: -26.842
tors. eta vs tors. theta energy: -49.045
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: 9
=====================================
Write number: 434
Temperature: 0.950000
Total energy: -582.329865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.329865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.504175 (E_RNA)
where:
Base-Base interactions energy: -421.775
where: short stacking energy: -169.248
Base-Backbone interact. energy: -0.258
local terms energy: -160.470909
where:
bonds (distance) C4'-P energy: -26.137
bonds (distance) P-C4' energy: -30.498
flat angles C4'-P-C4' energy: -32.386
flat angles P-C4'-P energy: -24.351
tors. eta vs tors. theta energy: -47.099
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: 5
=====================================
Write number: 434
Temperature: 1.000000
Total energy: -567.756179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.756179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.925567 (E_RNA)
where:
Base-Base interactions energy: -413.959
where: short stacking energy: -167.239
Base-Backbone interact. energy: -0.001
local terms energy: -154.330895
where:
bonds (distance) C4'-P energy: -25.776
bonds (distance) P-C4' energy: -32.210
flat angles C4'-P-C4' energy: -30.182
flat angles P-C4'-P energy: -20.412
tors. eta vs tors. theta energy: -45.751
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 434
Temperature: 1.050000
Total energy: -580.804925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.804925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.859273 (E_RNA)
where:
Base-Base interactions energy: -421.651
where: short stacking energy: -170.626
Base-Backbone interact. energy: -0.238
local terms energy: -158.970151
where:
bonds (distance) C4'-P energy: -28.260
bonds (distance) P-C4' energy: -25.230
flat angles C4'-P-C4' energy: -33.702
flat angles P-C4'-P energy: -24.145
tors. eta vs tors. theta energy: -47.634
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 434
Temperature: 1.100000
Total energy: -564.885421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.885421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.099411 (E_RNA)
where:
Base-Base interactions energy: -413.023
where: short stacking energy: -160.464
Base-Backbone interact. energy: -0.649
local terms energy: -151.426916
where:
bonds (distance) C4'-P energy: -22.663
bonds (distance) P-C4' energy: -29.737
flat angles C4'-P-C4' energy: -29.825
flat angles P-C4'-P energy: -23.910
tors. eta vs tors. theta energy: -45.292
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 434
Temperature: 1.150000
Total energy: -548.564817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.564817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.821192 (E_RNA)
where:
Base-Base interactions energy: -410.588
where: short stacking energy: -163.831
Base-Backbone interact. energy: -0.432
local terms energy: -137.800839
where:
bonds (distance) C4'-P energy: -23.846
bonds (distance) P-C4' energy: -23.871
flat angles C4'-P-C4' energy: -25.367
flat angles P-C4'-P energy: -20.100
tors. eta vs tors. theta energy: -44.616
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: 7, replica: 4
=====================================
Write number: 434
Temperature: 1.200000
Total energy: -542.632593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.632593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.767451 (E_RNA)
where:
Base-Base interactions energy: -397.823
where: short stacking energy: -151.159
Base-Backbone interact. energy: 0.365
local terms energy: -146.564145
where:
bonds (distance) C4'-P energy: -26.467
bonds (distance) P-C4' energy: -25.565
flat angles C4'-P-C4' energy: -28.546
flat angles P-C4'-P energy: -18.799
tors. eta vs tors. theta energy: -47.187
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.255 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 434
Temperature: 1.250000
Total energy: -539.096733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.096733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.289658 (E_RNA)
where:
Base-Base interactions energy: -399.945
where: short stacking energy: -156.892
Base-Backbone interact. energy: -0.571
local terms energy: -138.773704
where:
bonds (distance) C4'-P energy: -23.103
bonds (distance) P-C4' energy: -21.259
flat angles C4'-P-C4' energy: -28.569
flat angles P-C4'-P energy: -23.646
tors. eta vs tors. theta energy: -42.196
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 434
Temperature: 1.300000
Total energy: -529.211831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.211831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.395371 (E_RNA)
where:
Base-Base interactions energy: -389.486
where: short stacking energy: -152.763
Base-Backbone interact. energy: -0.216
local terms energy: -139.693265
where:
bonds (distance) C4'-P energy: -16.838
bonds (distance) P-C4' energy: -25.177
flat angles C4'-P-C4' energy: -29.432
flat angles P-C4'-P energy: -22.777
tors. eta vs tors. theta energy: -45.469
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: 10, replica: 10
=====================================
Write number: 434
Temperature: 1.350000
Total energy: -460.873794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.873794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.217440 (E_RNA)
where:
Base-Base interactions energy: -338.465
where: short stacking energy: -127.857
Base-Backbone interact. energy: -0.614
local terms energy: -124.138831
where:
bonds (distance) C4'-P energy: -29.004
bonds (distance) P-C4' energy: -21.792
flat angles C4'-P-C4' energy: -28.252
flat angles P-C4'-P energy: -14.249
tors. eta vs tors. theta energy: -30.841
Dist. restrs. and SS energy: 2.344 (S_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: 435
Temperature: 0.900000
Total energy: -592.525001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.525001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.674179 (E_RNA)
where:
Base-Base interactions energy: -434.411
where: short stacking energy: -170.714
Base-Backbone interact. energy: -0.126
local terms energy: -158.136847
where:
bonds (distance) C4'-P energy: -23.337
bonds (distance) P-C4' energy: -25.871
flat angles C4'-P-C4' energy: -33.280
flat angles P-C4'-P energy: -25.332
tors. eta vs tors. theta energy: -50.317
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 435
Temperature: 0.950000
Total energy: -581.897892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.897892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.278312 (E_RNA)
where:
Base-Base interactions energy: -417.239
where: short stacking energy: -171.986
Base-Backbone interact. energy: -0.001
local terms energy: -165.038682
where:
bonds (distance) C4'-P energy: -26.977
bonds (distance) P-C4' energy: -28.011
flat angles C4'-P-C4' energy: -34.871
flat angles P-C4'-P energy: -23.319
tors. eta vs tors. theta energy: -51.862
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 435
Temperature: 1.000000
Total energy: -579.870362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.870362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.970990 (E_RNA)
where:
Base-Base interactions energy: -428.632
where: short stacking energy: -175.689
Base-Backbone interact. energy: -0.158
local terms energy: -151.181141
where:
bonds (distance) C4'-P energy: -23.541
bonds (distance) P-C4' energy: -25.760
flat angles C4'-P-C4' energy: -33.599
flat angles P-C4'-P energy: -21.313
tors. eta vs tors. theta energy: -46.968
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: 4, replica: 3
=====================================
Write number: 435
Temperature: 1.050000
Total energy: -564.712507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.712507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.858788 (E_RNA)
where:
Base-Base interactions energy: -407.854
where: short stacking energy: -161.129
Base-Backbone interact. energy: -0.417
local terms energy: -157.716206
where:
bonds (distance) C4'-P energy: -28.375
bonds (distance) P-C4' energy: -25.956
flat angles C4'-P-C4' energy: -34.689
flat angles P-C4'-P energy: -23.357
tors. eta vs tors. theta energy: -45.339
Dist. restrs. and SS energy: 0.146 (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: 2
=====================================
Write number: 435
Temperature: 1.100000
Total energy: -569.661493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.661493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.923305 (E_RNA)
where:
Base-Base interactions energy: -407.817
where: short stacking energy: -160.739
Base-Backbone interact. energy: -0.935
local terms energy: -161.616892
where:
bonds (distance) C4'-P energy: -26.103
bonds (distance) P-C4' energy: -29.296
flat angles C4'-P-C4' energy: -34.313
flat angles P-C4'-P energy: -26.335
tors. eta vs tors. theta energy: -45.571
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 435
Temperature: 1.150000
Total energy: -554.039576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.039576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.155364 (E_RNA)
where:
Base-Base interactions energy: -398.398
where: short stacking energy: -151.293
Base-Backbone interact. energy: -0.239
local terms energy: -155.518425
where:
bonds (distance) C4'-P energy: -27.080
bonds (distance) P-C4' energy: -26.307
flat angles C4'-P-C4' energy: -32.420
flat angles P-C4'-P energy: -22.091
tors. eta vs tors. theta energy: -47.620
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 435
Temperature: 1.200000
Total energy: -543.875499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.875499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.109222 (E_RNA)
where:
Base-Base interactions energy: -394.637
where: short stacking energy: -158.480
Base-Backbone interact. energy: -0.002
local terms energy: -149.469700
where:
bonds (distance) C4'-P energy: -24.526
bonds (distance) P-C4' energy: -22.584
flat angles C4'-P-C4' energy: -31.788
flat angles P-C4'-P energy: -23.203
tors. eta vs tors. theta energy: -47.369
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: 1
=====================================
Write number: 435
Temperature: 1.250000
Total energy: -543.633138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.633138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.890243 (E_RNA)
where:
Base-Base interactions energy: -414.842
where: short stacking energy: -161.492
Base-Backbone interact. energy: -0.065
local terms energy: -128.983543
where:
bonds (distance) C4'-P energy: -22.414
bonds (distance) P-C4' energy: -21.183
flat angles C4'-P-C4' energy: -25.465
flat angles P-C4'-P energy: -16.041
tors. eta vs tors. theta energy: -43.880
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: 9, replica: 8
=====================================
Write number: 435
Temperature: 1.300000
Total energy: -538.123200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.123200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.002704 (E_RNA)
where:
Base-Base interactions energy: -395.079
where: short stacking energy: -151.425
Base-Backbone interact. energy: -0.189
local terms energy: -149.443736
where:
bonds (distance) C4'-P energy: -24.045
bonds (distance) P-C4' energy: -26.525
flat angles C4'-P-C4' energy: -30.256
flat angles P-C4'-P energy: -23.149
tors. eta vs tors. theta energy: -45.468
Dist. restrs. and SS energy: 0.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.710 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 435
Temperature: 1.350000
Total energy: -460.970572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.970572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.064090 (E_RNA)
where:
Base-Base interactions energy: -340.511
where: short stacking energy: -129.197
Base-Backbone interact. energy: 3.186
local terms energy: -126.739096
where:
bonds (distance) C4'-P energy: -26.396
bonds (distance) P-C4' energy: -25.243
flat angles C4'-P-C4' energy: -23.115
flat angles P-C4'-P energy: -19.348
tors. eta vs tors. theta energy: -32.636
Dist. restrs. and SS energy: 3.094 (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: 5
=====================================
Write number: 436
Temperature: 0.900000
Total energy: -590.497475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.497475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.634748 (E_RNA)
where:
Base-Base interactions energy: -429.510
where: short stacking energy: -172.920
Base-Backbone interact. energy: -0.014
local terms energy: -161.110776
where:
bonds (distance) C4'-P energy: -26.927
bonds (distance) P-C4' energy: -27.646
flat angles C4'-P-C4' energy: -33.350
flat angles P-C4'-P energy: -24.894
tors. eta vs tors. theta energy: -48.294
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: 2, replica: 7
=====================================
Write number: 436
Temperature: 0.950000
Total energy: -588.316329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.316329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.888045 (E_RNA)
where:
Base-Base interactions energy: -420.359
where: short stacking energy: -170.860
Base-Backbone interact. energy: -0.001
local terms energy: -168.528558
where:
bonds (distance) C4'-P energy: -26.906
bonds (distance) P-C4' energy: -30.887
flat angles C4'-P-C4' energy: -34.469
flat angles P-C4'-P energy: -24.483
tors. eta vs tors. theta energy: -51.783
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: 3
=====================================
Write number: 436
Temperature: 1.000000
Total energy: -577.409266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.409266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.547199 (E_RNA)
where:
Base-Base interactions energy: -425.789
where: short stacking energy: -165.841
Base-Backbone interact. energy: -0.123
local terms energy: -151.656032
where:
bonds (distance) C4'-P energy: -18.910
bonds (distance) P-C4' energy: -28.809
flat angles C4'-P-C4' energy: -32.927
flat angles P-C4'-P energy: -22.750
tors. eta vs tors. theta energy: -48.260
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 436
Temperature: 1.050000
Total energy: -562.656926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.656926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.766343 (E_RNA)
where:
Base-Base interactions energy: -417.948
where: short stacking energy: -163.797
Base-Backbone interact. energy: -0.413
local terms energy: -144.405564
where:
bonds (distance) C4'-P energy: -22.197
bonds (distance) P-C4' energy: -24.242
flat angles C4'-P-C4' energy: -31.202
flat angles P-C4'-P energy: -19.327
tors. eta vs tors. theta energy: -47.439
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 436
Temperature: 1.100000
Total energy: -565.609993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.609993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.810647 (E_RNA)
where:
Base-Base interactions energy: -418.148
where: short stacking energy: -171.666
Base-Backbone interact. energy: -0.001
local terms energy: -147.661909
where:
bonds (distance) C4'-P energy: -25.644
bonds (distance) P-C4' energy: -25.996
flat angles C4'-P-C4' energy: -24.767
flat angles P-C4'-P energy: -23.871
tors. eta vs tors. theta energy: -47.385
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: 4
=====================================
Write number: 436
Temperature: 1.150000
Total energy: -553.208555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.208555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.174025 (E_RNA)
where:
Base-Base interactions energy: -406.665
where: short stacking energy: -171.350
Base-Backbone interact. energy: -0.003
local terms energy: -147.505306
where:
bonds (distance) C4'-P energy: -24.557
bonds (distance) P-C4' energy: -20.033
flat angles C4'-P-C4' energy: -33.251
flat angles P-C4'-P energy: -20.434
tors. eta vs tors. theta energy: -49.229
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: 1
=====================================
Write number: 436
Temperature: 1.200000
Total energy: -540.509027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.509027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.964824 (E_RNA)
where:
Base-Base interactions energy: -394.048
where: short stacking energy: -155.644
Base-Backbone interact. energy: -0.002
local terms energy: -146.914583
where:
bonds (distance) C4'-P energy: -23.423
bonds (distance) P-C4' energy: -29.046
flat angles C4'-P-C4' energy: -29.017
flat angles P-C4'-P energy: -25.203
tors. eta vs tors. theta energy: -40.226
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: 6
=====================================
Write number: 436
Temperature: 1.250000
Total energy: -531.706957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.706957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.998385 (E_RNA)
where:
Base-Base interactions energy: -403.223
where: short stacking energy: -154.717
Base-Backbone interact. energy: -0.042
local terms energy: -128.733491
where:
bonds (distance) C4'-P energy: -21.250
bonds (distance) P-C4' energy: -25.717
flat angles C4'-P-C4' energy: -22.999
flat angles P-C4'-P energy: -15.451
tors. eta vs tors. theta energy: -43.316
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: 9, replica: 10
=====================================
Write number: 436
Temperature: 1.300000
Total energy: -464.232456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.232456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.599699 (E_RNA)
where:
Base-Base interactions energy: -333.635
where: short stacking energy: -117.569
Base-Backbone interact. energy: -0.923
local terms energy: -135.041661
where:
bonds (distance) C4'-P energy: -22.770
bonds (distance) P-C4' energy: -31.264
flat angles C4'-P-C4' energy: -25.986
flat angles P-C4'-P energy: -20.941
tors. eta vs tors. theta energy: -34.081
Dist. restrs. and SS energy: 5.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 436
Temperature: 1.350000
Total energy: -522.340430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.340430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.526038 (E_RNA)
where:
Base-Base interactions energy: -391.841
where: short stacking energy: -148.504
Base-Backbone interact. energy: -0.298
local terms energy: -130.906564
where:
bonds (distance) C4'-P energy: -16.741
bonds (distance) P-C4' energy: -28.110
flat angles C4'-P-C4' energy: -21.936
flat angles P-C4'-P energy: -19.304
tors. eta vs tors. theta energy: -44.816
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 437
Temperature: 0.900000
Total energy: -593.781937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.781937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.862141 (E_RNA)
where:
Base-Base interactions energy: -435.768
where: short stacking energy: -175.528
Base-Backbone interact. energy: -0.012
local terms energy: -158.081812
where:
bonds (distance) C4'-P energy: -24.066
bonds (distance) P-C4' energy: -30.523
flat angles C4'-P-C4' energy: -32.264
flat angles P-C4'-P energy: -24.913
tors. eta vs tors. theta energy: -46.316
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: 7
=====================================
Write number: 437
Temperature: 0.950000
Total energy: -588.342291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.342291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.394829 (E_RNA)
where:
Base-Base interactions energy: -428.422
where: short stacking energy: -171.204
Base-Backbone interact. energy: -0.044
local terms energy: -159.929069
where:
bonds (distance) C4'-P energy: -24.387
bonds (distance) P-C4' energy: -30.415
flat angles C4'-P-C4' energy: -31.917
flat angles P-C4'-P energy: -22.892
tors. eta vs tors. theta energy: -50.318
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 437
Temperature: 1.000000
Total energy: -580.025415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.025415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.032419 (E_RNA)
where:
Base-Base interactions energy: -424.095
where: short stacking energy: -166.671
Base-Backbone interact. energy: -0.496
local terms energy: -155.441634
where:
bonds (distance) C4'-P energy: -23.361
bonds (distance) P-C4' energy: -30.341
flat angles C4'-P-C4' energy: -31.987
flat angles P-C4'-P energy: -23.906
tors. eta vs tors. theta energy: -45.847
Dist. restrs. and SS energy: 0.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 437
Temperature: 1.050000
Total energy: -576.282815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.282815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.688252 (E_RNA)
where:
Base-Base interactions energy: -413.539
where: short stacking energy: -166.799
Base-Backbone interact. energy: -0.477
local terms energy: -162.672167
where:
bonds (distance) C4'-P energy: -27.107
bonds (distance) P-C4' energy: -28.818
flat angles C4'-P-C4' energy: -33.172
flat angles P-C4'-P energy: -24.146
tors. eta vs tors. theta energy: -49.429
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 437
Temperature: 1.100000
Total energy: -555.844256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.844256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.402391 (E_RNA)
where:
Base-Base interactions energy: -405.176
where: short stacking energy: -166.068
Base-Backbone interact. energy: -0.035
local terms energy: -151.190818
where:
bonds (distance) C4'-P energy: -20.989
bonds (distance) P-C4' energy: -27.006
flat angles C4'-P-C4' energy: -32.159
flat angles P-C4'-P energy: -26.062
tors. eta vs tors. theta energy: -44.976
Dist. restrs. and SS energy: 0.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 437
Temperature: 1.150000
Total energy: -555.198321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.198321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.890406 (E_RNA)
where:
Base-Base interactions energy: -404.901
where: short stacking energy: -172.030
Base-Backbone interact. energy: -0.588
local terms energy: -150.402283
where:
bonds (distance) C4'-P energy: -24.649
bonds (distance) P-C4' energy: -19.695
flat angles C4'-P-C4' energy: -33.459
flat angles P-C4'-P energy: -24.410
tors. eta vs tors. theta energy: -48.188
Dist. restrs. and SS energy: 0.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 437
Temperature: 1.200000
Total energy: -544.557183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.557183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.043469 (E_RNA)
where:
Base-Base interactions energy: -401.114
where: short stacking energy: -158.030
Base-Backbone interact. energy: -0.159
local terms energy: -143.769785
where:
bonds (distance) C4'-P energy: -30.465
bonds (distance) P-C4' energy: -28.792
flat angles C4'-P-C4' energy: -23.679
flat angles P-C4'-P energy: -16.616
tors. eta vs tors. theta energy: -44.218
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: 6
=====================================
Write number: 437
Temperature: 1.250000
Total energy: -529.428087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.428087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.750906 (E_RNA)
where:
Base-Base interactions energy: -393.985
where: short stacking energy: -150.604
Base-Backbone interact. energy: -0.207
local terms energy: -135.559003
where:
bonds (distance) C4'-P energy: -24.066
bonds (distance) P-C4' energy: -28.740
flat angles C4'-P-C4' energy: -27.747
flat angles P-C4'-P energy: -12.209
tors. eta vs tors. theta energy: -42.798
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: 10
=====================================
Write number: 437
Temperature: 1.300000
Total energy: -490.401278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.401278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.174460 (E_RNA)
where:
Base-Base interactions energy: -363.502
where: short stacking energy: -137.656
Base-Backbone interact. energy: 0.177
local terms energy: -131.318608
where:
bonds (distance) C4'-P energy: -23.841
bonds (distance) P-C4' energy: -18.893
flat angles C4'-P-C4' energy: -29.869
flat angles P-C4'-P energy: -21.021
tors. eta vs tors. theta energy: -37.695
Dist. restrs. and SS energy: 3.773 (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: 8
=====================================
Write number: 437
Temperature: 1.350000
Total energy: -514.994410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.994410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.180686 (E_RNA)
where:
Base-Base interactions energy: -386.927
where: short stacking energy: -144.867
Base-Backbone interact. energy: -1.035
local terms energy: -127.218769
where:
bonds (distance) C4'-P energy: -18.805
bonds (distance) P-C4' energy: -19.854
flat angles C4'-P-C4' energy: -28.223
flat angles P-C4'-P energy: -19.364
tors. eta vs tors. theta energy: -40.972
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: 1, replica: 7
=====================================
Write number: 438
Temperature: 0.900000
Total energy: -600.513320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.513320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.518496 (E_RNA)
where:
Base-Base interactions energy: -429.958
where: short stacking energy: -175.436
Base-Backbone interact. energy: -0.001
local terms energy: -170.559849
where:
bonds (distance) C4'-P energy: -25.236
bonds (distance) P-C4' energy: -32.175
flat angles C4'-P-C4' energy: -36.787
flat angles P-C4'-P energy: -23.883
tors. eta vs tors. theta energy: -52.478
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: 2, replica: 5
=====================================
Write number: 438
Temperature: 0.950000
Total energy: -584.313971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.313971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.536963 (E_RNA)
where:
Base-Base interactions energy: -422.740
where: short stacking energy: -171.606
Base-Backbone interact. energy: -0.279
local terms energy: -161.517488
where:
bonds (distance) C4'-P energy: -27.762
bonds (distance) P-C4' energy: -31.425
flat angles C4'-P-C4' energy: -30.214
flat angles P-C4'-P energy: -24.974
tors. eta vs tors. theta energy: -47.142
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 438
Temperature: 1.000000
Total energy: -575.831354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.831354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.047171 (E_RNA)
where:
Base-Base interactions energy: -411.741
where: short stacking energy: -166.442
Base-Backbone interact. energy: -0.001
local terms energy: -164.305312
where:
bonds (distance) C4'-P energy: -28.465
bonds (distance) P-C4' energy: -33.750
flat angles C4'-P-C4' energy: -30.468
flat angles P-C4'-P energy: -26.427
tors. eta vs tors. theta energy: -45.195
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: 3
=====================================
Write number: 438
Temperature: 1.050000
Total energy: -573.742597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.742597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.008610 (E_RNA)
where:
Base-Base interactions energy: -421.866
where: short stacking energy: -173.701
Base-Backbone interact. energy: -0.017
local terms energy: -152.126331
where:
bonds (distance) C4'-P energy: -28.521
bonds (distance) P-C4' energy: -27.672
flat angles C4'-P-C4' energy: -30.319
flat angles P-C4'-P energy: -17.274
tors. eta vs tors. theta energy: -48.340
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 438
Temperature: 1.100000
Total energy: -568.696396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.696396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.848081 (E_RNA)
where:
Base-Base interactions energy: -414.668
where: short stacking energy: -164.905
Base-Backbone interact. energy: -0.001
local terms energy: -154.396815
where:
bonds (distance) C4'-P energy: -25.084
bonds (distance) P-C4' energy: -24.090
flat angles C4'-P-C4' energy: -31.399
flat angles P-C4'-P energy: -24.588
tors. eta vs tors. theta energy: -49.235
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 438
Temperature: 1.150000
Total energy: -547.436008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.436008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.636570 (E_RNA)
where:
Base-Base interactions energy: -402.307
where: short stacking energy: -158.889
Base-Backbone interact. energy: -0.058
local terms energy: -145.479164
where:
bonds (distance) C4'-P energy: -24.711
bonds (distance) P-C4' energy: -26.426
flat angles C4'-P-C4' energy: -28.375
flat angles P-C4'-P energy: -21.001
tors. eta vs tors. theta energy: -44.966
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 438
Temperature: 1.200000
Total energy: -526.559327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.559327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.002834 (E_RNA)
where:
Base-Base interactions energy: -389.205
where: short stacking energy: -151.952
Base-Backbone interact. energy: -0.001
local terms energy: -137.825812
where:
bonds (distance) C4'-P energy: -25.316
bonds (distance) P-C4' energy: -23.973
flat angles C4'-P-C4' energy: -28.708
flat angles P-C4'-P energy: -17.486
tors. eta vs tors. theta energy: -42.343
Dist. restrs. and SS energy: 0.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 438
Temperature: 1.250000
Total energy: -531.064558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.064558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.801165 (E_RNA)
where:
Base-Base interactions energy: -382.929
where: short stacking energy: -147.983
Base-Backbone interact. energy: -0.303
local terms energy: -148.569559
where:
bonds (distance) C4'-P energy: -25.472
bonds (distance) P-C4' energy: -28.417
flat angles C4'-P-C4' energy: -30.591
flat angles P-C4'-P energy: -20.064
tors. eta vs tors. theta energy: -44.026
Dist. restrs. and SS energy: 0.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 438
Temperature: 1.300000
Total energy: -478.828981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.828981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.868776 (E_RNA)
where:
Base-Base interactions energy: -359.399
where: short stacking energy: -134.179
Base-Backbone interact. energy: -0.960
local terms energy: -123.510077
where:
bonds (distance) C4'-P energy: -19.037
bonds (distance) P-C4' energy: -30.116
flat angles C4'-P-C4' energy: -26.694
flat angles P-C4'-P energy: -17.253
tors. eta vs tors. theta energy: -30.410
Dist. restrs. and SS energy: 5.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 438
Temperature: 1.350000
Total energy: -518.644587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.644587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.334171 (E_RNA)
where:
Base-Base interactions energy: -379.299
where: short stacking energy: -147.448
Base-Backbone interact. energy: -0.014
local terms energy: -140.020502
where:
bonds (distance) C4'-P energy: -23.176
bonds (distance) P-C4' energy: -26.439
flat angles C4'-P-C4' energy: -20.272
flat angles P-C4'-P energy: -23.144
tors. eta vs tors. theta energy: -46.990
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: 1, replica: 7
=====================================
Write number: 439
Temperature: 0.900000
Total energy: -590.126742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.126742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.393144 (E_RNA)
where:
Base-Base interactions energy: -424.857
where: short stacking energy: -171.489
Base-Backbone interact. energy: -0.290
local terms energy: -165.246231
where:
bonds (distance) C4'-P energy: -28.086
bonds (distance) P-C4' energy: -31.032
flat angles C4'-P-C4' energy: -33.335
flat angles P-C4'-P energy: -22.805
tors. eta vs tors. theta energy: -49.988
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: 2, replica: 5
=====================================
Write number: 439
Temperature: 0.950000
Total energy: -592.494231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.494231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.526257 (E_RNA)
where:
Base-Base interactions energy: -429.352
where: short stacking energy: -170.246
Base-Backbone interact. energy: -0.004
local terms energy: -163.250334
where:
bonds (distance) C4'-P energy: -30.822
bonds (distance) P-C4' energy: -25.457
flat angles C4'-P-C4' energy: -31.108
flat angles P-C4'-P energy: -25.732
tors. eta vs tors. theta energy: -50.131
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 439
Temperature: 1.000000
Total energy: -572.476932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.476932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.632082 (E_RNA)
where:
Base-Base interactions energy: -417.848
where: short stacking energy: -160.692
Base-Backbone interact. energy: -0.003
local terms energy: -154.781601
where:
bonds (distance) C4'-P energy: -32.496
bonds (distance) P-C4' energy: -22.140
flat angles C4'-P-C4' energy: -32.653
flat angles P-C4'-P energy: -22.339
tors. eta vs tors. theta energy: -45.154
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: 9
=====================================
Write number: 439
Temperature: 1.050000
Total energy: -572.524159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.524159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.883372 (E_RNA)
where:
Base-Base interactions energy: -420.223
where: short stacking energy: -166.416
Base-Backbone interact. energy: -0.190
local terms energy: -152.470012
where:
bonds (distance) C4'-P energy: -26.946
bonds (distance) P-C4' energy: -26.497
flat angles C4'-P-C4' energy: -29.891
flat angles P-C4'-P energy: -22.305
tors. eta vs tors. theta energy: -46.831
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 439
Temperature: 1.100000
Total energy: -566.279216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.279216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.537359 (E_RNA)
where:
Base-Base interactions energy: -410.790
where: short stacking energy: -166.344
Base-Backbone interact. energy: -0.056
local terms energy: -155.690611
where:
bonds (distance) C4'-P energy: -29.170
bonds (distance) P-C4' energy: -21.962
flat angles C4'-P-C4' energy: -32.857
flat angles P-C4'-P energy: -23.822
tors. eta vs tors. theta energy: -47.879
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: 4
=====================================
Write number: 439
Temperature: 1.150000
Total energy: -538.893758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.893758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.484402 (E_RNA)
where:
Base-Base interactions energy: -396.971
where: short stacking energy: -153.471
Base-Backbone interact. energy: -0.171
local terms energy: -142.342675
where:
bonds (distance) C4'-P energy: -21.288
bonds (distance) P-C4' energy: -29.785
flat angles C4'-P-C4' energy: -26.859
flat angles P-C4'-P energy: -20.075
tors. eta vs tors. theta energy: -44.336
Dist. restrs. and SS energy: 0.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 439
Temperature: 1.200000
Total energy: -539.293392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.293392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.744376 (E_RNA)
where:
Base-Base interactions energy: -396.982
where: short stacking energy: -159.270
Base-Backbone interact. energy: -0.092
local terms energy: -142.670898
where:
bonds (distance) C4'-P energy: -20.145
bonds (distance) P-C4' energy: -22.294
flat angles C4'-P-C4' energy: -29.858
flat angles P-C4'-P energy: -23.477
tors. eta vs tors. theta energy: -46.897
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: 8, replica: 10
=====================================
Write number: 439
Temperature: 1.250000
Total energy: -497.198825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.198825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.414144 (E_RNA)
where:
Base-Base interactions energy: -369.554
where: short stacking energy: -134.469
Base-Backbone interact. energy: 2.504
local terms energy: -132.711787
where:
bonds (distance) C4'-P energy: -18.353
bonds (distance) P-C4' energy: -27.102
flat angles C4'-P-C4' energy: -30.730
flat angles P-C4'-P energy: -20.746
tors. eta vs tors. theta energy: -35.782
Dist. restrs. and SS energy: 2.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 439
Temperature: 1.300000
Total energy: -535.522018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.522018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.907792 (E_RNA)
where:
Base-Base interactions energy: -400.121
where: short stacking energy: -160.777
Base-Backbone interact. energy: -0.477
local terms energy: -135.309661
where:
bonds (distance) C4'-P energy: -13.937
bonds (distance) P-C4' energy: -21.630
flat angles C4'-P-C4' energy: -32.778
flat angles P-C4'-P energy: -18.196
tors. eta vs tors. theta energy: -48.768
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: 10, replica: 8
=====================================
Write number: 439
Temperature: 1.350000
Total energy: -531.555621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.555621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.894245 (E_RNA)
where:
Base-Base interactions energy: -393.956
where: short stacking energy: -154.533
Base-Backbone interact. energy: -0.124
local terms energy: -137.814409
where:
bonds (distance) C4'-P energy: -21.950
bonds (distance) P-C4' energy: -25.942
flat angles C4'-P-C4' energy: -32.853
flat angles P-C4'-P energy: -10.809
tors. eta vs tors. theta energy: -46.261
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: 1, replica: 5
=====================================
Write number: 440
Temperature: 0.900000
Total energy: -600.219550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.219550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.301755 (E_RNA)
where:
Base-Base interactions energy: -424.053
where: short stacking energy: -170.377
Base-Backbone interact. energy: -0.001
local terms energy: -176.247983
where:
bonds (distance) C4'-P energy: -29.104
bonds (distance) P-C4' energy: -32.954
flat angles C4'-P-C4' energy: -36.625
flat angles P-C4'-P energy: -26.019
tors. eta vs tors. theta energy: -51.546
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: 2, replica: 7
=====================================
Write number: 440
Temperature: 0.950000
Total energy: -582.733060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.733060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.184763 (E_RNA)
where:
Base-Base interactions energy: -424.356
where: short stacking energy: -170.632
Base-Backbone interact. energy: -0.001
local terms energy: -158.827508
where:
bonds (distance) C4'-P energy: -28.182
bonds (distance) P-C4' energy: -26.674
flat angles C4'-P-C4' energy: -30.316
flat angles P-C4'-P energy: -24.442
tors. eta vs tors. theta energy: -49.213
Dist. restrs. and SS energy: 0.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 440
Temperature: 1.000000
Total energy: -582.776151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.776151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.094915 (E_RNA)
where:
Base-Base interactions energy: -424.740
where: short stacking energy: -170.037
Base-Backbone interact. energy: -0.212
local terms energy: -158.472763
where:
bonds (distance) C4'-P energy: -28.193
bonds (distance) P-C4' energy: -27.283
flat angles C4'-P-C4' energy: -32.172
flat angles P-C4'-P energy: -20.445
tors. eta vs tors. theta energy: -50.380
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 440
Temperature: 1.050000
Total energy: -569.645181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.645181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.883037 (E_RNA)
where:
Base-Base interactions energy: -421.043
where: short stacking energy: -171.369
Base-Backbone interact. energy: -0.006
local terms energy: -148.833719
where:
bonds (distance) C4'-P energy: -22.677
bonds (distance) P-C4' energy: -28.040
flat angles C4'-P-C4' energy: -27.372
flat angles P-C4'-P energy: -23.916
tors. eta vs tors. theta energy: -46.829
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 440
Temperature: 1.100000
Total energy: -555.459945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.459945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.810907 (E_RNA)
where:
Base-Base interactions energy: -405.272
where: short stacking energy: -156.915
Base-Backbone interact. energy: 3.031
local terms energy: -153.859051
where:
bonds (distance) C4'-P energy: -29.734
bonds (distance) P-C4' energy: -25.975
flat angles C4'-P-C4' energy: -29.938
flat angles P-C4'-P energy: -20.387
tors. eta vs tors. theta energy: -47.825
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 440
Temperature: 1.150000
Total energy: -559.210616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.210616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.596515 (E_RNA)
where:
Base-Base interactions energy: -397.010
where: short stacking energy: -159.591
Base-Backbone interact. energy: -0.002
local terms energy: -162.584805
where:
bonds (distance) C4'-P energy: -26.055
bonds (distance) P-C4' energy: -27.213
flat angles C4'-P-C4' energy: -32.732
flat angles P-C4'-P energy: -27.383
tors. eta vs tors. theta energy: -49.202
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: 7, replica: 1
=====================================
Write number: 440
Temperature: 1.200000
Total energy: -541.884660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.884660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.201681 (E_RNA)
where:
Base-Base interactions energy: -388.974
where: short stacking energy: -159.408
Base-Backbone interact. energy: -0.166
local terms energy: -153.061936
where:
bonds (distance) C4'-P energy: -24.724
bonds (distance) P-C4' energy: -31.623
flat angles C4'-P-C4' energy: -28.637
flat angles P-C4'-P energy: -20.929
tors. eta vs tors. theta energy: -47.149
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: 10
=====================================
Write number: 440
Temperature: 1.250000
Total energy: -487.995574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.995574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.983765 (E_RNA)
where:
Base-Base interactions energy: -358.759
where: short stacking energy: -132.938
Base-Backbone interact. energy: 1.530
local terms energy: -131.754761
where:
bonds (distance) C4'-P energy: -25.264
bonds (distance) P-C4' energy: -25.102
flat angles C4'-P-C4' energy: -25.300
flat angles P-C4'-P energy: -22.373
tors. eta vs tors. theta energy: -33.715
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: 9, replica: 8
=====================================
Write number: 440
Temperature: 1.300000
Total energy: -527.049496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.049496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.448966 (E_RNA)
where:
Base-Base interactions energy: -391.238
where: short stacking energy: -145.985
Base-Backbone interact. energy: -0.290
local terms energy: -138.786119
where:
bonds (distance) C4'-P energy: -25.684
bonds (distance) P-C4' energy: -17.500
flat angles C4'-P-C4' energy: -30.690
flat angles P-C4'-P energy: -24.300
tors. eta vs tors. theta energy: -40.612
Dist. restrs. and SS energy: 0.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.865 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 440
Temperature: 1.350000
Total energy: -519.657111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.657111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.092673 (E_RNA)
where:
Base-Base interactions energy: -376.377
where: short stacking energy: -142.970
Base-Backbone interact. energy: -0.007
local terms energy: -143.708709
where:
bonds (distance) C4'-P energy: -23.730
bonds (distance) P-C4' energy: -26.363
flat angles C4'-P-C4' energy: -29.089
flat angles P-C4'-P energy: -20.484
tors. eta vs tors. theta energy: -44.043
Dist. restrs. and SS energy: 0.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 441
Temperature: 0.900000
Total energy: -591.357477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.357477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.488522 (E_RNA)
where:
Base-Base interactions energy: -432.049
where: short stacking energy: -175.856
Base-Backbone interact. energy: -0.001
local terms energy: -159.438831
where:
bonds (distance) C4'-P energy: -25.160
bonds (distance) P-C4' energy: -29.610
flat angles C4'-P-C4' energy: -32.527
flat angles P-C4'-P energy: -22.584
tors. eta vs tors. theta energy: -49.557
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 441
Temperature: 0.950000
Total energy: -581.680849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.680849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.823919 (E_RNA)
where:
Base-Base interactions energy: -416.874
where: short stacking energy: -166.368
Base-Backbone interact. energy: 0.184
local terms energy: -165.133194
where:
bonds (distance) C4'-P energy: -31.679
bonds (distance) P-C4' energy: -29.790
flat angles C4'-P-C4' energy: -32.782
flat angles P-C4'-P energy: -23.896
tors. eta vs tors. theta energy: -46.986
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: 441
Temperature: 1.000000
Total energy: -582.350800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.350800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.498852 (E_RNA)
where:
Base-Base interactions energy: -419.383
where: short stacking energy: -168.761
Base-Backbone interact. energy: -0.113
local terms energy: -163.003485
where:
bonds (distance) C4'-P energy: -27.371
bonds (distance) P-C4' energy: -30.318
flat angles C4'-P-C4' energy: -32.916
flat angles P-C4'-P energy: -24.014
tors. eta vs tors. theta energy: -48.385
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: 2
=====================================
Write number: 441
Temperature: 1.050000
Total energy: -572.098010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.098010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.360115 (E_RNA)
where:
Base-Base interactions energy: -424.442
where: short stacking energy: -172.524
Base-Backbone interact. energy: -0.050
local terms energy: -147.867405
where:
bonds (distance) C4'-P energy: -21.929
bonds (distance) P-C4' energy: -28.650
flat angles C4'-P-C4' energy: -30.308
flat angles P-C4'-P energy: -18.675
tors. eta vs tors. theta energy: -48.304
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: 5, replica: 4
=====================================
Write number: 441
Temperature: 1.100000
Total energy: -553.808605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.808605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.919371 (E_RNA)
where:
Base-Base interactions energy: -398.153
where: short stacking energy: -158.057
Base-Backbone interact. energy: -0.050
local terms energy: -155.716575
where:
bonds (distance) C4'-P energy: -21.942
bonds (distance) P-C4' energy: -29.043
flat angles C4'-P-C4' energy: -35.846
flat angles P-C4'-P energy: -23.872
tors. eta vs tors. theta energy: -45.014
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 441
Temperature: 1.150000
Total energy: -555.789941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.789941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.967756 (E_RNA)
where:
Base-Base interactions energy: -409.737
where: short stacking energy: -160.986
Base-Backbone interact. energy: -0.008
local terms energy: -146.221856
where:
bonds (distance) C4'-P energy: -23.656
bonds (distance) P-C4' energy: -22.556
flat angles C4'-P-C4' energy: -29.558
flat angles P-C4'-P energy: -23.449
tors. eta vs tors. theta energy: -47.004
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 441
Temperature: 1.200000
Total energy: -543.357166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.357166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.803547 (E_RNA)
where:
Base-Base interactions energy: -404.644
where: short stacking energy: -162.344
Base-Backbone interact. energy: -0.108
local terms energy: -139.527827
where:
bonds (distance) C4'-P energy: -19.615
bonds (distance) P-C4' energy: -23.622
flat angles C4'-P-C4' energy: -31.315
flat angles P-C4'-P energy: -17.449
tors. eta vs tors. theta energy: -47.526
Dist. restrs. and SS energy: 0.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 441
Temperature: 1.250000
Total energy: -519.532378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.532378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.808401 (E_RNA)
where:
Base-Base interactions energy: -383.603
where: short stacking energy: -146.385
Base-Backbone interact. energy: -0.401
local terms energy: -135.868463
where:
bonds (distance) C4'-P energy: -29.124
bonds (distance) P-C4' energy: -23.502
flat angles C4'-P-C4' energy: -27.941
flat angles P-C4'-P energy: -17.400
tors. eta vs tors. theta energy: -37.902
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 441
Temperature: 1.300000
Total energy: -483.574803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.574803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.277809 (E_RNA)
where:
Base-Base interactions energy: -361.410
where: short stacking energy: -137.895
Base-Backbone interact. energy: 5.549
local terms energy: -129.417068
where:
bonds (distance) C4'-P energy: -23.802
bonds (distance) P-C4' energy: -21.424
flat angles C4'-P-C4' energy: -30.254
flat angles P-C4'-P energy: -14.246
tors. eta vs tors. theta energy: -39.692
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: 10, replica: 6
=====================================
Write number: 441
Temperature: 1.350000
Total energy: -517.928915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.928915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.568223 (E_RNA)
where:
Base-Base interactions energy: -390.851
where: short stacking energy: -144.502
Base-Backbone interact. energy: -0.363
local terms energy: -127.354543
where:
bonds (distance) C4'-P energy: -18.255
bonds (distance) P-C4' energy: -22.647
flat angles C4'-P-C4' energy: -23.425
flat angles P-C4'-P energy: -18.825
tors. eta vs tors. theta energy: -44.202
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: 1, replica: 7
=====================================
Write number: 442
Temperature: 0.900000
Total energy: -583.658653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.658653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.904624 (E_RNA)
where:
Base-Base interactions energy: -418.116
where: short stacking energy: -170.612
Base-Backbone interact. energy: -0.003
local terms energy: -165.784944
where:
bonds (distance) C4'-P energy: -25.893
bonds (distance) P-C4' energy: -27.009
flat angles C4'-P-C4' energy: -36.419
flat angles P-C4'-P energy: -26.878
tors. eta vs tors. theta energy: -49.586
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: 5
=====================================
Write number: 442
Temperature: 0.950000
Total energy: -589.913089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.913089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.074325 (E_RNA)
where:
Base-Base interactions energy: -434.603
where: short stacking energy: -173.414
Base-Backbone interact. energy: -0.122
local terms energy: -155.349155
where:
bonds (distance) C4'-P energy: -31.974
bonds (distance) P-C4' energy: -23.750
flat angles C4'-P-C4' energy: -29.139
flat angles P-C4'-P energy: -19.174
tors. eta vs tors. theta energy: -51.311
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: 2
=====================================
Write number: 442
Temperature: 1.000000
Total energy: -572.364969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.364969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.545012 (E_RNA)
where:
Base-Base interactions energy: -413.581
where: short stacking energy: -165.392
Base-Backbone interact. energy: -0.003
local terms energy: -158.961119
where:
bonds (distance) C4'-P energy: -19.276
bonds (distance) P-C4' energy: -33.371
flat angles C4'-P-C4' energy: -31.440
flat angles P-C4'-P energy: -24.858
tors. eta vs tors. theta energy: -50.017
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 442
Temperature: 1.050000
Total energy: -573.812380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.812380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.897896 (E_RNA)
where:
Base-Base interactions energy: -417.867
where: short stacking energy: -165.136
Base-Backbone interact. energy: -0.049
local terms energy: -155.982056
where:
bonds (distance) C4'-P energy: -22.399
bonds (distance) P-C4' energy: -30.236
flat angles C4'-P-C4' energy: -32.488
flat angles P-C4'-P energy: -22.377
tors. eta vs tors. theta energy: -48.482
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 442
Temperature: 1.100000
Total energy: -557.850607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.850607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.042729 (E_RNA)
where:
Base-Base interactions energy: -404.891
where: short stacking energy: -155.934
Base-Backbone interact. energy: -0.001
local terms energy: -153.150489
where:
bonds (distance) C4'-P energy: -32.303
bonds (distance) P-C4' energy: -22.386
flat angles C4'-P-C4' energy: -29.756
flat angles P-C4'-P energy: -22.363
tors. eta vs tors. theta energy: -46.342
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 442
Temperature: 1.150000
Total energy: -556.975226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.975226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.481895 (E_RNA)
where:
Base-Base interactions energy: -405.581
where: short stacking energy: -170.260
Base-Backbone interact. energy: -0.003
local terms energy: -152.257519
where:
bonds (distance) C4'-P energy: -26.783
bonds (distance) P-C4' energy: -23.228
flat angles C4'-P-C4' energy: -27.629
flat angles P-C4'-P energy: -26.413
tors. eta vs tors. theta energy: -48.204
Dist. restrs. and SS energy: 0.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 442
Temperature: 1.200000
Total energy: -539.272333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.272333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.835031 (E_RNA)
where:
Base-Base interactions energy: -396.309
where: short stacking energy: -161.664
Base-Backbone interact. energy: -0.002
local terms energy: -143.524246
where:
bonds (distance) C4'-P energy: -23.428
bonds (distance) P-C4' energy: -26.514
flat angles C4'-P-C4' energy: -28.035
flat angles P-C4'-P energy: -17.998
tors. eta vs tors. theta energy: -47.550
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: 3
=====================================
Write number: 442
Temperature: 1.250000
Total energy: -543.570425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.570425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.071419 (E_RNA)
where:
Base-Base interactions energy: -402.835
where: short stacking energy: -159.555
Base-Backbone interact. energy: -0.054
local terms energy: -141.182963
where:
bonds (distance) C4'-P energy: -24.362
bonds (distance) P-C4' energy: -23.040
flat angles C4'-P-C4' energy: -31.536
flat angles P-C4'-P energy: -15.426
tors. eta vs tors. theta energy: -46.818
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: 6
=====================================
Write number: 442
Temperature: 1.300000
Total energy: -534.440197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.440197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.205394 (E_RNA)
where:
Base-Base interactions energy: -386.382
where: short stacking energy: -159.134
Base-Backbone interact. energy: -0.034
local terms energy: -148.789580
where:
bonds (distance) C4'-P energy: -25.337
bonds (distance) P-C4' energy: -28.933
flat angles C4'-P-C4' energy: -26.652
flat angles P-C4'-P energy: -23.119
tors. eta vs tors. theta energy: -44.749
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: 10
=====================================
Write number: 442
Temperature: 1.350000
Total energy: -456.726983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.726983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.753611 (E_RNA)
where:
Base-Base interactions energy: -333.341
where: short stacking energy: -125.279
Base-Backbone interact. energy: -1.735
local terms energy: -125.463704
where:
bonds (distance) C4'-P energy: -22.914
bonds (distance) P-C4' energy: -28.078
flat angles C4'-P-C4' energy: -20.704
flat angles P-C4'-P energy: -24.424
tors. eta vs tors. theta energy: -29.344
Dist. restrs. and SS energy: 2.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.787 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 443
Temperature: 0.900000
Total energy: -591.098043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.098043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.515292 (E_RNA)
where:
Base-Base interactions energy: -429.548
where: short stacking energy: -172.755
Base-Backbone interact. energy: -0.003
local terms energy: -161.964526
where:
bonds (distance) C4'-P energy: -30.157
bonds (distance) P-C4' energy: -23.982
flat angles C4'-P-C4' energy: -33.614
flat angles P-C4'-P energy: -24.291
tors. eta vs tors. theta energy: -49.921
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: 2, replica: 2
=====================================
Write number: 443
Temperature: 0.950000
Total energy: -586.174947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.174947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.276324 (E_RNA)
where:
Base-Base interactions energy: -424.447
where: short stacking energy: -168.705
Base-Backbone interact. energy: -0.001
local terms energy: -161.829157
where:
bonds (distance) C4'-P energy: -24.491
bonds (distance) P-C4' energy: -29.294
flat angles C4'-P-C4' energy: -33.484
flat angles P-C4'-P energy: -24.738
tors. eta vs tors. theta energy: -49.823
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: 3, replica: 5
=====================================
Write number: 443
Temperature: 1.000000
Total energy: -571.398430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.398430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.591311 (E_RNA)
where:
Base-Base interactions energy: -417.279
where: short stacking energy: -165.184
Base-Backbone interact. energy: -0.221
local terms energy: -156.350109
where:
bonds (distance) C4'-P energy: -29.058
bonds (distance) P-C4' energy: -24.781
flat angles C4'-P-C4' energy: -31.907
flat angles P-C4'-P energy: -24.984
tors. eta vs tors. theta energy: -45.620
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.259 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 443
Temperature: 1.050000
Total energy: -569.710223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.710223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.931460 (E_RNA)
where:
Base-Base interactions energy: -417.865
where: short stacking energy: -169.298
Base-Backbone interact. energy: -0.001
local terms energy: -152.065597
where:
bonds (distance) C4'-P energy: -26.880
bonds (distance) P-C4' energy: -20.287
flat angles C4'-P-C4' energy: -28.795
flat angles P-C4'-P energy: -27.769
tors. eta vs tors. theta energy: -48.335
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: 443
Temperature: 1.100000
Total energy: -564.236862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.236862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.570705 (E_RNA)
where:
Base-Base interactions energy: -416.106
where: short stacking energy: -164.732
Base-Backbone interact. energy: -0.506
local terms energy: -150.004127
where:
bonds (distance) C4'-P energy: -28.988
bonds (distance) P-C4' energy: -23.470
flat angles C4'-P-C4' energy: -28.431
flat angles P-C4'-P energy: -19.777
tors. eta vs tors. theta energy: -49.337
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.045 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 443
Temperature: 1.150000
Total energy: -569.079351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.079351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.238940 (E_RNA)
where:
Base-Base interactions energy: -408.607
where: short stacking energy: -163.444
Base-Backbone interact. energy: -0.002
local terms energy: -160.630587
where:
bonds (distance) C4'-P energy: -30.789
bonds (distance) P-C4' energy: -27.544
flat angles C4'-P-C4' energy: -29.959
flat angles P-C4'-P energy: -22.467
tors. eta vs tors. theta energy: -49.871
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: 4
=====================================
Write number: 443
Temperature: 1.200000
Total energy: -557.438321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.438321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.735285 (E_RNA)
where:
Base-Base interactions energy: -405.604
where: short stacking energy: -163.254
Base-Backbone interact. energy: -0.161
local terms energy: -151.970075
where:
bonds (distance) C4'-P energy: -24.897
bonds (distance) P-C4' energy: -27.690
flat angles C4'-P-C4' energy: -30.714
flat angles P-C4'-P energy: -24.130
tors. eta vs tors. theta energy: -44.539
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: 3
=====================================
Write number: 443
Temperature: 1.250000
Total energy: -538.321378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.321378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.898106 (E_RNA)
where:
Base-Base interactions energy: -401.504
where: short stacking energy: -155.266
Base-Backbone interact. energy: 0.403
local terms energy: -137.797232
where:
bonds (distance) C4'-P energy: -24.824
bonds (distance) P-C4' energy: -21.294
flat angles C4'-P-C4' energy: -25.957
flat angles P-C4'-P energy: -18.173
tors. eta vs tors. theta energy: -47.549
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: 9, replica: 6
=====================================
Write number: 443
Temperature: 1.300000
Total energy: -523.378089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.378089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.982543 (E_RNA)
where:
Base-Base interactions energy: -390.911
where: short stacking energy: -157.870
Base-Backbone interact. energy: -0.017
local terms energy: -133.054506
where:
bonds (distance) C4'-P energy: -15.121
bonds (distance) P-C4' energy: -17.870
flat angles C4'-P-C4' energy: -30.197
flat angles P-C4'-P energy: -24.145
tors. eta vs tors. theta energy: -45.722
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: 10, replica: 10
=====================================
Write number: 443
Temperature: 1.350000
Total energy: -444.879172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.879172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.540202 (E_RNA)
where:
Base-Base interactions energy: -346.092
where: short stacking energy: -127.062
Base-Backbone interact. energy: -0.639
local terms energy: -98.808900
where:
bonds (distance) C4'-P energy: -16.218
bonds (distance) P-C4' energy: -22.075
flat angles C4'-P-C4' energy: -15.501
flat angles P-C4'-P energy: -14.539
tors. eta vs tors. theta energy: -30.475
Dist. restrs. and SS energy: 0.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 444
Temperature: 0.900000
Total energy: -586.178177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.178177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.322771 (E_RNA)
where:
Base-Base interactions energy: -429.813
where: short stacking energy: -170.095
Base-Backbone interact. energy: -0.256
local terms energy: -156.253911
where:
bonds (distance) C4'-P energy: -29.758
bonds (distance) P-C4' energy: -24.167
flat angles C4'-P-C4' energy: -29.763
flat angles P-C4'-P energy: -22.443
tors. eta vs tors. theta energy: -50.123
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: 7
=====================================
Write number: 444
Temperature: 0.950000
Total energy: -586.262195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.262195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.463604 (E_RNA)
where:
Base-Base interactions energy: -426.147
where: short stacking energy: -169.175
Base-Backbone interact. energy: -0.157
local terms energy: -160.160330
where:
bonds (distance) C4'-P energy: -29.863
bonds (distance) P-C4' energy: -27.627
flat angles C4'-P-C4' energy: -31.030
flat angles P-C4'-P energy: -22.449
tors. eta vs tors. theta energy: -49.192
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: 1
=====================================
Write number: 444
Temperature: 1.000000
Total energy: -581.484042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.484042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.712565 (E_RNA)
where:
Base-Base interactions energy: -419.733
where: short stacking energy: -171.944
Base-Backbone interact. energy: -0.418
local terms energy: -161.561857
where:
bonds (distance) C4'-P energy: -20.799
bonds (distance) P-C4' energy: -36.332
flat angles C4'-P-C4' energy: -33.581
flat angles P-C4'-P energy: -21.046
tors. eta vs tors. theta energy: -49.804
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 444
Temperature: 1.050000
Total energy: -580.275633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.275633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.457320 (E_RNA)
where:
Base-Base interactions energy: -426.366
where: short stacking energy: -168.188
Base-Backbone interact. energy: -0.206
local terms energy: -154.283450
where:
bonds (distance) C4'-P energy: -19.944
bonds (distance) P-C4' energy: -30.489
flat angles C4'-P-C4' energy: -31.473
flat angles P-C4'-P energy: -21.458
tors. eta vs tors. theta energy: -50.919
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 444
Temperature: 1.100000
Total energy: -551.320737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.320737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.004229 (E_RNA)
where:
Base-Base interactions energy: -399.379
where: short stacking energy: -151.577
Base-Backbone interact. energy: -0.043
local terms energy: -152.582093
where:
bonds (distance) C4'-P energy: -20.682
bonds (distance) P-C4' energy: -27.427
flat angles C4'-P-C4' energy: -33.663
flat angles P-C4'-P energy: -22.950
tors. eta vs tors. theta energy: -47.860
Dist. restrs. and SS energy: 0.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 444
Temperature: 1.150000
Total energy: -560.449221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.449221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.651861 (E_RNA)
where:
Base-Base interactions energy: -409.487
where: short stacking energy: -162.559
Base-Backbone interact. energy: -0.280
local terms energy: -150.884110
where:
bonds (distance) C4'-P energy: -24.558
bonds (distance) P-C4' energy: -24.518
flat angles C4'-P-C4' energy: -30.913
flat angles P-C4'-P energy: -22.174
tors. eta vs tors. theta energy: -48.721
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 444
Temperature: 1.200000
Total energy: -553.106582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.106582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.256993 (E_RNA)
where:
Base-Base interactions energy: -394.457
where: short stacking energy: -157.639
Base-Backbone interact. energy: -0.005
local terms energy: -158.794924
where:
bonds (distance) C4'-P energy: -22.755
bonds (distance) P-C4' energy: -33.232
flat angles C4'-P-C4' energy: -30.190
flat angles P-C4'-P energy: -23.824
tors. eta vs tors. theta energy: -48.795
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: 4
=====================================
Write number: 444
Temperature: 1.250000
Total energy: -535.991762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.991762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.314395 (E_RNA)
where:
Base-Base interactions energy: -400.795
where: short stacking energy: -154.073
Base-Backbone interact. energy: -0.211
local terms energy: -135.308808
where:
bonds (distance) C4'-P energy: -19.509
bonds (distance) P-C4' energy: -20.670
flat angles C4'-P-C4' energy: -28.376
flat angles P-C4'-P energy: -20.502
tors. eta vs tors. theta energy: -46.252
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: 10
=====================================
Write number: 444
Temperature: 1.300000
Total energy: -457.886804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.886804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.221567 (E_RNA)
where:
Base-Base interactions energy: -331.907
where: short stacking energy: -123.254
Base-Backbone interact. energy: 0.634
local terms energy: -131.904328
where:
bonds (distance) C4'-P energy: -20.642
bonds (distance) P-C4' energy: -30.086
flat angles C4'-P-C4' energy: -24.326
flat angles P-C4'-P energy: -21.764
tors. eta vs tors. theta energy: -35.087
Dist. restrs. and SS energy: 3.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.956 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 444
Temperature: 1.350000
Total energy: -527.643931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.643931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.028516 (E_RNA)
where:
Base-Base interactions energy: -384.691
where: short stacking energy: -154.682
Base-Backbone interact. energy: -0.173
local terms energy: -143.164280
where:
bonds (distance) C4'-P energy: -28.619
bonds (distance) P-C4' energy: -14.146
flat angles C4'-P-C4' energy: -28.516
flat angles P-C4'-P energy: -24.884
tors. eta vs tors. theta energy: -47.000
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: 2
=====================================
Write number: 445
Temperature: 0.900000
Total energy: -583.486937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.486937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.768186 (E_RNA)
where:
Base-Base interactions energy: -420.740
where: short stacking energy: -167.912
Base-Backbone interact. energy: -0.306
local terms energy: -162.722013
where:
bonds (distance) C4'-P energy: -29.397
bonds (distance) P-C4' energy: -31.289
flat angles C4'-P-C4' energy: -31.372
flat angles P-C4'-P energy: -25.117
tors. eta vs tors. theta energy: -45.546
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: 7
=====================================
Write number: 445
Temperature: 0.950000
Total energy: -586.591222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.591222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.707267 (E_RNA)
where:
Base-Base interactions energy: -428.367
where: short stacking energy: -172.693
Base-Backbone interact. energy: -0.001
local terms energy: -158.339580
where:
bonds (distance) C4'-P energy: -24.342
bonds (distance) P-C4' energy: -25.594
flat angles C4'-P-C4' energy: -32.614
flat angles P-C4'-P energy: -24.599
tors. eta vs tors. theta energy: -51.190
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: 1
=====================================
Write number: 445
Temperature: 1.000000
Total energy: -574.784234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.784234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.955696 (E_RNA)
where:
Base-Base interactions energy: -421.074
where: short stacking energy: -171.538
Base-Backbone interact. energy: -0.597
local terms energy: -153.284500
where:
bonds (distance) C4'-P energy: -27.091
bonds (distance) P-C4' energy: -24.419
flat angles C4'-P-C4' energy: -30.646
flat angles P-C4'-P energy: -23.614
tors. eta vs tors. theta energy: -47.514
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: 8
=====================================
Write number: 445
Temperature: 1.050000
Total energy: -569.957437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.957437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.461875 (E_RNA)
where:
Base-Base interactions energy: -413.328
where: short stacking energy: -169.046
Base-Backbone interact. energy: -0.002
local terms energy: -157.132084
where:
bonds (distance) C4'-P energy: -28.662
bonds (distance) P-C4' energy: -23.548
flat angles C4'-P-C4' energy: -31.794
flat angles P-C4'-P energy: -26.434
tors. eta vs tors. theta energy: -46.694
Dist. restrs. and SS energy: 0.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 445
Temperature: 1.100000
Total energy: -558.090312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.090312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.271013 (E_RNA)
where:
Base-Base interactions energy: -408.321
where: short stacking energy: -154.799
Base-Backbone interact. energy: -0.290
local terms energy: -150.549785
where:
bonds (distance) C4'-P energy: -19.768
bonds (distance) P-C4' energy: -28.498
flat angles C4'-P-C4' energy: -30.543
flat angles P-C4'-P energy: -24.327
tors. eta vs tors. theta energy: -47.414
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.890 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 445
Temperature: 1.150000
Total energy: -549.692555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.692555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.251324 (E_RNA)
where:
Base-Base interactions energy: -397.476
where: short stacking energy: -159.542
Base-Backbone interact. energy: -0.197
local terms energy: -152.578459
where:
bonds (distance) C4'-P energy: -22.788
bonds (distance) P-C4' energy: -27.075
flat angles C4'-P-C4' energy: -29.129
flat angles P-C4'-P energy: -27.282
tors. eta vs tors. theta energy: -46.305
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: 9
=====================================
Write number: 445
Temperature: 1.200000
Total energy: -546.304612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.304612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.526097 (E_RNA)
where:
Base-Base interactions energy: -405.395
where: short stacking energy: -166.276
Base-Backbone interact. energy: -0.102
local terms energy: -141.028391
where:
bonds (distance) C4'-P energy: -20.127
bonds (distance) P-C4' energy: -19.730
flat angles C4'-P-C4' energy: -31.668
flat angles P-C4'-P energy: -22.683
tors. eta vs tors. theta energy: -46.820
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: 445
Temperature: 1.250000
Total energy: -474.329724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.329724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.856797 (E_RNA)
where:
Base-Base interactions energy: -344.181
where: short stacking energy: -127.793
Base-Backbone interact. energy: -0.811
local terms energy: -133.954759
where:
bonds (distance) C4'-P energy: -27.301
bonds (distance) P-C4' energy: -27.652
flat angles C4'-P-C4' energy: -27.366
flat angles P-C4'-P energy: -17.117
tors. eta vs tors. theta energy: -34.519
Dist. restrs. and SS energy: 4.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 445
Temperature: 1.300000
Total energy: -523.456191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.456191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.063204 (E_RNA)
where:
Base-Base interactions energy: -379.461
where: short stacking energy: -149.756
Base-Backbone interact. energy: -0.045
local terms energy: -144.557523
where:
bonds (distance) C4'-P energy: -25.595
bonds (distance) P-C4' energy: -23.885
flat angles C4'-P-C4' energy: -31.932
flat angles P-C4'-P energy: -16.567
tors. eta vs tors. theta energy: -46.577
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: 10, replica: 6
=====================================
Write number: 445
Temperature: 1.350000
Total energy: -508.460103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.460103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.918538 (E_RNA)
where:
Base-Base interactions energy: -391.187
where: short stacking energy: -154.242
Base-Backbone interact. energy: -0.018
local terms energy: -117.713672
where:
bonds (distance) C4'-P energy: -15.136
bonds (distance) P-C4' energy: -21.081
flat angles C4'-P-C4' energy: -23.324
flat angles P-C4'-P energy: -17.518
tors. eta vs tors. theta energy: -40.655
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: 7
=====================================
Write number: 446
Temperature: 0.900000
Total energy: -595.246980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.246980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.380771 (E_RNA)
where:
Base-Base interactions energy: -430.760
where: short stacking energy: -172.992
Base-Backbone interact. energy: -0.721
local terms energy: -163.900685
where:
bonds (distance) C4'-P energy: -30.119
bonds (distance) P-C4' energy: -20.974
flat angles C4'-P-C4' energy: -35.291
flat angles P-C4'-P energy: -27.997
tors. eta vs tors. theta energy: -49.520
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 446
Temperature: 0.950000
Total energy: -578.485502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.485502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.541074 (E_RNA)
where:
Base-Base interactions energy: -417.971
where: short stacking energy: -166.488
Base-Backbone interact. energy: -0.587
local terms energy: -159.982995
where:
bonds (distance) C4'-P energy: -25.093
bonds (distance) P-C4' energy: -30.077
flat angles C4'-P-C4' energy: -33.383
flat angles P-C4'-P energy: -20.963
tors. eta vs tors. theta energy: -50.467
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: 3, replica: 1
=====================================
Write number: 446
Temperature: 1.000000
Total energy: -571.277589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.277589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.381257 (E_RNA)
where:
Base-Base interactions energy: -406.823
where: short stacking energy: -159.891
Base-Backbone interact. energy: -0.000
local terms energy: -164.557773
where:
bonds (distance) C4'-P energy: -30.309
bonds (distance) P-C4' energy: -30.867
flat angles C4'-P-C4' energy: -29.186
flat angles P-C4'-P energy: -25.154
tors. eta vs tors. theta energy: -49.043
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 446
Temperature: 1.050000
Total energy: -568.651765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.651765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.057380 (E_RNA)
where:
Base-Base interactions energy: -413.404
where: short stacking energy: -160.728
Base-Backbone interact. energy: -0.239
local terms energy: -155.414250
where:
bonds (distance) C4'-P energy: -27.128
bonds (distance) P-C4' energy: -30.319
flat angles C4'-P-C4' energy: -29.754
flat angles P-C4'-P energy: -22.859
tors. eta vs tors. theta energy: -45.354
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: 5, replica: 3
=====================================
Write number: 446
Temperature: 1.100000
Total energy: -559.227829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.227829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.624658 (E_RNA)
where:
Base-Base interactions energy: -409.065
where: short stacking energy: -167.287
Base-Backbone interact. energy: -0.005
local terms energy: -151.010270
where:
bonds (distance) C4'-P energy: -28.785
bonds (distance) P-C4' energy: -17.613
flat angles C4'-P-C4' energy: -32.705
flat angles P-C4'-P energy: -24.284
tors. eta vs tors. theta energy: -47.624
Dist. restrs. and SS energy: 0.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 446
Temperature: 1.150000
Total energy: -562.053578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.053578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.302801 (E_RNA)
where:
Base-Base interactions energy: -408.154
where: short stacking energy: -165.547
Base-Backbone interact. energy: -0.448
local terms energy: -155.948366
where:
bonds (distance) C4'-P energy: -23.229
bonds (distance) P-C4' energy: -27.023
flat angles C4'-P-C4' energy: -31.508
flat angles P-C4'-P energy: -25.641
tors. eta vs tors. theta energy: -48.548
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.247 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 446
Temperature: 1.200000
Total energy: -543.239967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.239967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.350114 (E_RNA)
where:
Base-Base interactions energy: -392.653
where: short stacking energy: -148.236
Base-Backbone interact. energy: -0.003
local terms energy: -150.693751
where:
bonds (distance) C4'-P energy: -30.076
bonds (distance) P-C4' energy: -25.208
flat angles C4'-P-C4' energy: -30.021
flat angles P-C4'-P energy: -20.351
tors. eta vs tors. theta energy: -45.038
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: 8, replica: 10
=====================================
Write number: 446
Temperature: 1.250000
Total energy: -482.952099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.952099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.986555 (E_RNA)
where:
Base-Base interactions energy: -354.262
where: short stacking energy: -134.793
Base-Backbone interact. energy: -0.249
local terms energy: -133.928796
where:
bonds (distance) C4'-P energy: -17.732
bonds (distance) P-C4' energy: -29.705
flat angles C4'-P-C4' energy: -32.162
flat angles P-C4'-P energy: -19.640
tors. eta vs tors. theta energy: -34.690
Dist. restrs. and SS energy: 5.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 446
Temperature: 1.300000
Total energy: -528.090299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.090299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.560036 (E_RNA)
where:
Base-Base interactions energy: -384.443
where: short stacking energy: -156.981
Base-Backbone interact. energy: -0.077
local terms energy: -144.039550
where:
bonds (distance) C4'-P energy: -27.593
bonds (distance) P-C4' energy: -24.850
flat angles C4'-P-C4' energy: -29.496
flat angles P-C4'-P energy: -19.841
tors. eta vs tors. theta energy: -42.259
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: 10, replica: 6
=====================================
Write number: 446
Temperature: 1.350000
Total energy: -522.878883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.878883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.280653 (E_RNA)
where:
Base-Base interactions energy: -382.619
where: short stacking energy: -148.215
Base-Backbone interact. energy: -0.290
local terms energy: -140.372557
where:
bonds (distance) C4'-P energy: -19.970
bonds (distance) P-C4' energy: -26.348
flat angles C4'-P-C4' energy: -31.275
flat angles P-C4'-P energy: -20.737
tors. eta vs tors. theta energy: -42.043
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: 1, replica: 7
=====================================
Write number: 447
Temperature: 0.900000
Total energy: -584.142655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.142655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.509527 (E_RNA)
where:
Base-Base interactions energy: -415.989
where: short stacking energy: -166.505
Base-Backbone interact. energy: -0.329
local terms energy: -168.191533
where:
bonds (distance) C4'-P energy: -28.803
bonds (distance) P-C4' energy: -29.719
flat angles C4'-P-C4' energy: -34.617
flat angles P-C4'-P energy: -27.769
tors. eta vs tors. theta energy: -47.283
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: 1
=====================================
Write number: 447
Temperature: 0.950000
Total energy: -585.003315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.003315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.142606 (E_RNA)
where:
Base-Base interactions energy: -423.654
where: short stacking energy: -169.917
Base-Backbone interact. energy: -0.281
local terms energy: -161.207817
where:
bonds (distance) C4'-P energy: -31.182
bonds (distance) P-C4' energy: -21.747
flat angles C4'-P-C4' energy: -31.473
flat angles P-C4'-P energy: -28.619
tors. eta vs tors. theta energy: -48.187
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: 2
=====================================
Write number: 447
Temperature: 1.000000
Total energy: -567.286863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.286863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.638259 (E_RNA)
where:
Base-Base interactions energy: -417.634
where: short stacking energy: -166.622
Base-Backbone interact. energy: -0.074
local terms energy: -149.929718
where:
bonds (distance) C4'-P energy: -28.323
bonds (distance) P-C4' energy: -24.360
flat angles C4'-P-C4' energy: -28.129
flat angles P-C4'-P energy: -22.406
tors. eta vs tors. theta energy: -46.712
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 447
Temperature: 1.050000
Total energy: -569.220634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.220634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.870642 (E_RNA)
where:
Base-Base interactions energy: -405.603
where: short stacking energy: -163.749
Base-Backbone interact. energy: -0.291
local terms energy: -164.390278
where:
bonds (distance) C4'-P energy: -25.624
bonds (distance) P-C4' energy: -30.745
flat angles C4'-P-C4' energy: -35.744
flat angles P-C4'-P energy: -24.039
tors. eta vs tors. theta energy: -48.239
Dist. restrs. and SS energy: 0.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 447
Temperature: 1.100000
Total energy: -564.069314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.069314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.131738 (E_RNA)
where:
Base-Base interactions energy: -407.141
where: short stacking energy: -159.928
Base-Backbone interact. energy: -0.000
local terms energy: -157.320010
where:
bonds (distance) C4'-P energy: -30.276
bonds (distance) P-C4' energy: -24.733
flat angles C4'-P-C4' energy: -31.639
flat angles P-C4'-P energy: -23.199
tors. eta vs tors. theta energy: -47.472
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 447
Temperature: 1.150000
Total energy: -542.671089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.671089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.223494 (E_RNA)
where:
Base-Base interactions energy: -399.807
where: short stacking energy: -162.861
Base-Backbone interact. energy: -0.003
local terms energy: -143.413833
where:
bonds (distance) C4'-P energy: -25.087
bonds (distance) P-C4' energy: -25.854
flat angles C4'-P-C4' energy: -30.706
flat angles P-C4'-P energy: -17.533
tors. eta vs tors. theta energy: -44.233
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: 7, replica: 9
=====================================
Write number: 447
Temperature: 1.200000
Total energy: -543.514481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.514481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.805020 (E_RNA)
where:
Base-Base interactions energy: -398.524
where: short stacking energy: -154.557
Base-Backbone interact. energy: -0.157
local terms energy: -145.123593
where:
bonds (distance) C4'-P energy: -21.220
bonds (distance) P-C4' energy: -21.188
flat angles C4'-P-C4' energy: -34.592
flat angles P-C4'-P energy: -23.350
tors. eta vs tors. theta energy: -44.773
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 447
Temperature: 1.250000
Total energy: -546.386765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.386765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.694157 (E_RNA)
where:
Base-Base interactions energy: -404.149
where: short stacking energy: -162.159
Base-Backbone interact. energy: -0.003
local terms energy: -142.542590
where:
bonds (distance) C4'-P energy: -24.752
bonds (distance) P-C4' energy: -24.169
flat angles C4'-P-C4' energy: -29.779
flat angles P-C4'-P energy: -17.882
tors. eta vs tors. theta energy: -45.961
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: 447
Temperature: 1.300000
Total energy: -474.259327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.259327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.514135 (E_RNA)
where:
Base-Base interactions energy: -364.233
where: short stacking energy: -144.841
Base-Backbone interact. energy: -0.660
local terms energy: -112.620937
where:
bonds (distance) C4'-P energy: -16.857
bonds (distance) P-C4' energy: -20.418
flat angles C4'-P-C4' energy: -21.836
flat angles P-C4'-P energy: -18.636
tors. eta vs tors. theta energy: -34.874
Dist. restrs. and SS energy: 3.255 (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: 6
=====================================
Write number: 447
Temperature: 1.350000
Total energy: -523.686521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.686521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.354748 (E_RNA)
where:
Base-Base interactions energy: -371.856
where: short stacking energy: -140.924
Base-Backbone interact. energy: -0.007
local terms energy: -152.491126
where:
bonds (distance) C4'-P energy: -24.970
bonds (distance) P-C4' energy: -27.999
flat angles C4'-P-C4' energy: -30.067
flat angles P-C4'-P energy: -22.531
tors. eta vs tors. theta energy: -46.924
Dist. restrs. and SS energy: 0.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 448
Temperature: 0.900000
Total energy: -599.919799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.919799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.995350 (E_RNA)
where:
Base-Base interactions energy: -429.492
where: short stacking energy: -176.990
Base-Backbone interact. energy: -0.000
local terms energy: -170.503068
where:
bonds (distance) C4'-P energy: -30.328
bonds (distance) P-C4' energy: -32.597
flat angles C4'-P-C4' energy: -30.517
flat angles P-C4'-P energy: -25.702
tors. eta vs tors. theta energy: -51.359
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 448
Temperature: 0.950000
Total energy: -584.472241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.472241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.647941 (E_RNA)
where:
Base-Base interactions energy: -418.083
where: short stacking energy: -162.418
Base-Backbone interact. energy: -0.001
local terms energy: -166.563722
where:
bonds (distance) C4'-P energy: -31.087
bonds (distance) P-C4' energy: -25.971
flat angles C4'-P-C4' energy: -36.121
flat angles P-C4'-P energy: -25.656
tors. eta vs tors. theta energy: -47.729
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: 8
=====================================
Write number: 448
Temperature: 1.000000
Total energy: -577.105228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.105228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.315172 (E_RNA)
where:
Base-Base interactions energy: -415.617
where: short stacking energy: -163.928
Base-Backbone interact. energy: -0.000
local terms energy: -161.697778
where:
bonds (distance) C4'-P energy: -27.089
bonds (distance) P-C4' energy: -31.177
flat angles C4'-P-C4' energy: -31.825
flat angles P-C4'-P energy: -24.404
tors. eta vs tors. theta energy: -47.204
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: 4, replica: 2
=====================================
Write number: 448
Temperature: 1.050000
Total energy: -551.336653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.336653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.733532 (E_RNA)
where:
Base-Base interactions energy: -400.232
where: short stacking energy: -160.728
Base-Backbone interact. energy: -0.003
local terms energy: -151.499094
where:
bonds (distance) C4'-P energy: -29.175
bonds (distance) P-C4' energy: -22.979
flat angles C4'-P-C4' energy: -30.868
flat angles P-C4'-P energy: -24.634
tors. eta vs tors. theta energy: -43.843
Dist. restrs. and SS energy: 0.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 448
Temperature: 1.100000
Total energy: -553.474867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.474867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.740611 (E_RNA)
where:
Base-Base interactions energy: -404.537
where: short stacking energy: -159.937
Base-Backbone interact. energy: -0.101
local terms energy: -150.138769
where:
bonds (distance) C4'-P energy: -22.265
bonds (distance) P-C4' energy: -23.575
flat angles C4'-P-C4' energy: -31.748
flat angles P-C4'-P energy: -24.930
tors. eta vs tors. theta energy: -47.621
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.036 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 448
Temperature: 1.150000
Total energy: -561.782424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.782424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.012522 (E_RNA)
where:
Base-Base interactions energy: -406.284
where: short stacking energy: -162.831
Base-Backbone interact. energy: -0.003
local terms energy: -157.164236
where:
bonds (distance) C4'-P energy: -30.474
bonds (distance) P-C4' energy: -29.368
flat angles C4'-P-C4' energy: -28.901
flat angles P-C4'-P energy: -19.009
tors. eta vs tors. theta energy: -49.413
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.438 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 448
Temperature: 1.200000
Total energy: -539.908154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.908154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.308425 (E_RNA)
where:
Base-Base interactions energy: -399.791
where: short stacking energy: -157.259
Base-Backbone interact. energy: -0.002
local terms energy: -140.515062
where:
bonds (distance) C4'-P energy: -22.044
bonds (distance) P-C4' energy: -23.886
flat angles C4'-P-C4' energy: -29.750
flat angles P-C4'-P energy: -19.797
tors. eta vs tors. theta energy: -45.038
Dist. restrs. and SS energy: 0.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 448
Temperature: 1.250000
Total energy: -525.425792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.425792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.951448 (E_RNA)
where:
Base-Base interactions energy: -396.316
where: short stacking energy: -155.764
Base-Backbone interact. energy: -0.013
local terms energy: -129.621883
where:
bonds (distance) C4'-P energy: -11.985
bonds (distance) P-C4' energy: -17.991
flat angles C4'-P-C4' energy: -31.960
flat angles P-C4'-P energy: -22.044
tors. eta vs tors. theta energy: -45.641
Dist. restrs. and SS energy: 0.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 448
Temperature: 1.300000
Total energy: -530.858955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.858955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.144414 (E_RNA)
where:
Base-Base interactions energy: -399.513
where: short stacking energy: -157.597
Base-Backbone interact. energy: -0.002
local terms energy: -131.629885
where:
bonds (distance) C4'-P energy: -17.681
bonds (distance) P-C4' energy: -19.934
flat angles C4'-P-C4' energy: -27.498
flat angles P-C4'-P energy: -21.743
tors. eta vs tors. theta energy: -44.774
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: 10, replica: 10
=====================================
Write number: 448
Temperature: 1.350000
Total energy: -472.050556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.050556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.166771 (E_RNA)
where:
Base-Base interactions energy: -360.829
where: short stacking energy: -131.005
Base-Backbone interact. energy: 7.153
local terms energy: -119.490702
where:
bonds (distance) C4'-P energy: -21.340
bonds (distance) P-C4' energy: -15.571
flat angles C4'-P-C4' energy: -28.226
flat angles P-C4'-P energy: -18.535
tors. eta vs tors. theta energy: -35.820
Dist. restrs. and SS energy: 1.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 449
Temperature: 0.900000
Total energy: -586.004162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.004162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.296209 (E_RNA)
where:
Base-Base interactions energy: -424.724
where: short stacking energy: -169.948
Base-Backbone interact. energy: -0.238
local terms energy: -161.333899
where:
bonds (distance) C4'-P energy: -27.125
bonds (distance) P-C4' energy: -28.036
flat angles C4'-P-C4' energy: -37.896
flat angles P-C4'-P energy: -19.713
tors. eta vs tors. theta energy: -48.564
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: 2, replica: 7
=====================================
Write number: 449
Temperature: 0.950000
Total energy: -585.232074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.232074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.687481 (E_RNA)
where:
Base-Base interactions energy: -419.795
where: short stacking energy: -168.859
Base-Backbone interact. energy: -0.233
local terms energy: -165.659649
where:
bonds (distance) C4'-P energy: -25.364
bonds (distance) P-C4' energy: -32.365
flat angles C4'-P-C4' energy: -33.558
flat angles P-C4'-P energy: -23.364
tors. eta vs tors. theta energy: -51.008
Dist. restrs. and SS energy: 0.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 449
Temperature: 1.000000
Total energy: -577.320542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.320542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.457384 (E_RNA)
where:
Base-Base interactions energy: -425.274
where: short stacking energy: -166.934
Base-Backbone interact. energy: -0.041
local terms energy: -152.142169
where:
bonds (distance) C4'-P energy: -23.078
bonds (distance) P-C4' energy: -26.675
flat angles C4'-P-C4' energy: -32.032
flat angles P-C4'-P energy: -22.224
tors. eta vs tors. theta energy: -48.134
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: 2
=====================================
Write number: 449
Temperature: 1.050000
Total energy: -578.168333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.168333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.211459 (E_RNA)
where:
Base-Base interactions energy: -419.419
where: short stacking energy: -166.056
Base-Backbone interact. energy: -0.043
local terms energy: -158.749133
where:
bonds (distance) C4'-P energy: -29.740
bonds (distance) P-C4' energy: -24.090
flat angles C4'-P-C4' energy: -30.427
flat angles P-C4'-P energy: -24.396
tors. eta vs tors. theta energy: -50.095
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: 5, replica: 3
=====================================
Write number: 449
Temperature: 1.100000
Total energy: -554.758109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.758109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.849988 (E_RNA)
where:
Base-Base interactions energy: -393.341
where: short stacking energy: -152.690
Base-Backbone interact. energy: -0.000
local terms energy: -161.508227
where:
bonds (distance) C4'-P energy: -25.320
bonds (distance) P-C4' energy: -28.820
flat angles C4'-P-C4' energy: -34.157
flat angles P-C4'-P energy: -25.288
tors. eta vs tors. theta energy: -47.924
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: 6, replica: 4
=====================================
Write number: 449
Temperature: 1.150000
Total energy: -558.798891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.798891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.173955 (E_RNA)
where:
Base-Base interactions energy: -411.955
where: short stacking energy: -166.129
Base-Backbone interact. energy: -0.001
local terms energy: -147.218553
where:
bonds (distance) C4'-P energy: -23.138
bonds (distance) P-C4' energy: -28.547
flat angles C4'-P-C4' energy: -27.758
flat angles P-C4'-P energy: -20.464
tors. eta vs tors. theta energy: -47.312
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: 5
=====================================
Write number: 449
Temperature: 1.200000
Total energy: -542.156522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.156522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.365948 (E_RNA)
where:
Base-Base interactions energy: -397.388
where: short stacking energy: -159.826
Base-Backbone interact. energy: -0.007
local terms energy: -144.970602
where:
bonds (distance) C4'-P energy: -18.382
bonds (distance) P-C4' energy: -31.840
flat angles C4'-P-C4' energy: -29.667
flat angles P-C4'-P energy: -20.532
tors. eta vs tors. theta energy: -44.549
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 449
Temperature: 1.250000
Total energy: -540.384220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.384220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.187873 (E_RNA)
where:
Base-Base interactions energy: -395.234
where: short stacking energy: -156.512
Base-Backbone interact. energy: -0.004
local terms energy: -145.949508
where:
bonds (distance) C4'-P energy: -28.585
bonds (distance) P-C4' energy: -23.675
flat angles C4'-P-C4' energy: -27.269
flat angles P-C4'-P energy: -19.240
tors. eta vs tors. theta energy: -47.180
Dist. restrs. and SS energy: 0.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 449
Temperature: 1.300000
Total energy: -536.178700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.178700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.586185 (E_RNA)
where:
Base-Base interactions energy: -405.140
where: short stacking energy: -163.488
Base-Backbone interact. energy: -0.011
local terms energy: -131.434944
where:
bonds (distance) C4'-P energy: -10.793
bonds (distance) P-C4' energy: -26.178
flat angles C4'-P-C4' energy: -27.423
flat angles P-C4'-P energy: -21.699
tors. eta vs tors. theta energy: -45.342
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: 10, replica: 10
=====================================
Write number: 449
Temperature: 1.350000
Total energy: -457.004591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.004591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.967941 (E_RNA)
where:
Base-Base interactions energy: -344.198
where: short stacking energy: -129.534
Base-Backbone interact. energy: 4.893
local terms energy: -120.172739
where:
bonds (distance) C4'-P energy: -21.647
bonds (distance) P-C4' energy: -24.277
flat angles C4'-P-C4' energy: -25.085
flat angles P-C4'-P energy: -14.199
tors. eta vs tors. theta energy: -34.965
Dist. restrs. and SS energy: 0.963 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.510 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 450
Temperature: 0.900000
Total energy: -595.864431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.864431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.007351 (E_RNA)
where:
Base-Base interactions energy: -428.190
where: short stacking energy: -172.380
Base-Backbone interact. energy: -0.003
local terms energy: -167.814751
where:
bonds (distance) C4'-P energy: -26.338
bonds (distance) P-C4' energy: -31.309
flat angles C4'-P-C4' energy: -33.849
flat angles P-C4'-P energy: -24.990
tors. eta vs tors. theta energy: -51.328
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: 1
=====================================
Write number: 450
Temperature: 0.950000
Total energy: -583.187386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.187386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.598640 (E_RNA)
where:
Base-Base interactions energy: -420.584
where: short stacking energy: -170.722
Base-Backbone interact. energy: -0.610
local terms energy: -162.404401
where:
bonds (distance) C4'-P energy: -25.026
bonds (distance) P-C4' energy: -31.422
flat angles C4'-P-C4' energy: -33.261
flat angles P-C4'-P energy: -22.727
tors. eta vs tors. theta energy: -49.969
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: 2
=====================================
Write number: 450
Temperature: 1.000000
Total energy: -567.478387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.478387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.893577 (E_RNA)
where:
Base-Base interactions energy: -414.238
where: short stacking energy: -162.492
Base-Backbone interact. energy: -0.129
local terms energy: -153.526291
where:
bonds (distance) C4'-P energy: -27.877
bonds (distance) P-C4' energy: -24.139
flat angles C4'-P-C4' energy: -32.678
flat angles P-C4'-P energy: -26.065
tors. eta vs tors. theta energy: -42.768
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: 450
Temperature: 1.050000
Total energy: -562.178723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.178723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.623769 (E_RNA)
where:
Base-Base interactions energy: -418.624
where: short stacking energy: -166.738
Base-Backbone interact. energy: -0.059
local terms energy: -143.940826
where:
bonds (distance) C4'-P energy: -26.631
bonds (distance) P-C4' energy: -27.208
flat angles C4'-P-C4' energy: -24.057
flat angles P-C4'-P energy: -17.060
tors. eta vs tors. theta energy: -48.986
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: 5, replica: 3
=====================================
Write number: 450
Temperature: 1.100000
Total energy: -558.799787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.799787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.159158 (E_RNA)
where:
Base-Base interactions energy: -405.987
where: short stacking energy: -157.547
Base-Backbone interact. energy: -0.005
local terms energy: -153.167055
where:
bonds (distance) C4'-P energy: -23.518
bonds (distance) P-C4' energy: -28.414
flat angles C4'-P-C4' energy: -33.326
flat angles P-C4'-P energy: -20.659
tors. eta vs tors. theta energy: -47.250
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 450
Temperature: 1.150000
Total energy: -548.604458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.604458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.000838 (E_RNA)
where:
Base-Base interactions energy: -395.038
where: short stacking energy: -156.780
Base-Backbone interact. energy: -0.043
local terms energy: -153.919684
where:
bonds (distance) C4'-P energy: -27.205
bonds (distance) P-C4' energy: -29.097
flat angles C4'-P-C4' energy: -30.630
flat angles P-C4'-P energy: -20.537
tors. eta vs tors. theta energy: -46.450
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: 5
=====================================
Write number: 450
Temperature: 1.200000
Total energy: -546.972770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.972770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.411243 (E_RNA)
where:
Base-Base interactions energy: -399.647
where: short stacking energy: -159.673
Base-Backbone interact. energy: -0.137
local terms energy: -148.151265
where:
bonds (distance) C4'-P energy: -24.078
bonds (distance) P-C4' energy: -24.601
flat angles C4'-P-C4' energy: -29.566
flat angles P-C4'-P energy: -23.867
tors. eta vs tors. theta energy: -46.040
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 450
Temperature: 1.250000
Total energy: -534.472992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.472992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.749968 (E_RNA)
where:
Base-Base interactions energy: -398.273
where: short stacking energy: -156.830
Base-Backbone interact. energy: -0.017
local terms energy: -136.459825
where:
bonds (distance) C4'-P energy: -22.779
bonds (distance) P-C4' energy: -22.490
flat angles C4'-P-C4' energy: -31.534
flat angles P-C4'-P energy: -15.959
tors. eta vs tors. theta energy: -43.697
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: 9
=====================================
Write number: 450
Temperature: 1.300000
Total energy: -529.462282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.462282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.678184 (E_RNA)
where:
Base-Base interactions energy: -395.808
where: short stacking energy: -159.404
Base-Backbone interact. energy: -0.013
local terms energy: -133.857498
where:
bonds (distance) C4'-P energy: -16.176
bonds (distance) P-C4' energy: -30.170
flat angles C4'-P-C4' energy: -22.910
flat angles P-C4'-P energy: -18.626
tors. eta vs tors. theta energy: -45.975
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: 10
=====================================
Write number: 450
Temperature: 1.350000
Total energy: -453.909980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.909980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.552907 (E_RNA)
where:
Base-Base interactions energy: -337.048
where: short stacking energy: -124.912
Base-Backbone interact. energy: -0.257
local terms energy: -118.645207
where:
bonds (distance) C4'-P energy: -26.852
bonds (distance) P-C4' energy: -20.006
flat angles C4'-P-C4' energy: -25.625
flat angles P-C4'-P energy: -14.194
tors. eta vs tors. theta energy: -31.969
Dist. restrs. and SS energy: 0.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.398 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 451
Temperature: 0.900000
Total energy: -587.598370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.598370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.634126 (E_RNA)
where:
Base-Base interactions energy: -419.777
where: short stacking energy: -162.512
Base-Backbone interact. energy: -0.007
local terms energy: -167.850898
where:
bonds (distance) C4'-P energy: -29.686
bonds (distance) P-C4' energy: -32.987
flat angles C4'-P-C4' energy: -32.750
flat angles P-C4'-P energy: -24.450
tors. eta vs tors. theta energy: -47.978
Dist. restrs. and SS energy: 0.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 451
Temperature: 0.950000
Total energy: -579.140467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.140467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.331505 (E_RNA)
where:
Base-Base interactions energy: -415.009
where: short stacking energy: -165.468
Base-Backbone interact. energy: -0.106
local terms energy: -164.216284
where:
bonds (distance) C4'-P energy: -30.026
bonds (distance) P-C4' energy: -26.364
flat angles C4'-P-C4' energy: -30.458
flat angles P-C4'-P energy: -27.289
tors. eta vs tors. theta energy: -50.079
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: 2
=====================================
Write number: 451
Temperature: 1.000000
Total energy: -573.469522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.469522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.587722 (E_RNA)
where:
Base-Base interactions energy: -406.539
where: short stacking energy: -157.960
Base-Backbone interact. energy: -0.007
local terms energy: -167.042296
where:
bonds (distance) C4'-P energy: -27.801
bonds (distance) P-C4' energy: -27.030
flat angles C4'-P-C4' energy: -37.019
flat angles P-C4'-P energy: -26.330
tors. eta vs tors. theta energy: -48.862
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 451
Temperature: 1.050000
Total energy: -568.111317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.111317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.270756 (E_RNA)
where:
Base-Base interactions energy: -413.949
where: short stacking energy: -165.029
Base-Backbone interact. energy: -0.004
local terms energy: -154.317305
where:
bonds (distance) C4'-P energy: -27.870
bonds (distance) P-C4' energy: -25.863
flat angles C4'-P-C4' energy: -27.115
flat angles P-C4'-P energy: -25.351
tors. eta vs tors. theta energy: -48.118
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 451
Temperature: 1.100000
Total energy: -556.789008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.789008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.885693 (E_RNA)
where:
Base-Base interactions energy: -405.504
where: short stacking energy: -157.601
Base-Backbone interact. energy: 0.372
local terms energy: -151.754018
where:
bonds (distance) C4'-P energy: -22.911
bonds (distance) P-C4' energy: -28.614
flat angles C4'-P-C4' energy: -32.087
flat angles P-C4'-P energy: -19.019
tors. eta vs tors. theta energy: -49.123
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: 5
=====================================
Write number: 451
Temperature: 1.150000
Total energy: -554.737852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.737852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.812702 (E_RNA)
where:
Base-Base interactions energy: -403.958
where: short stacking energy: -161.462
Base-Backbone interact. energy: -0.011
local terms energy: -154.260925
where:
bonds (distance) C4'-P energy: -26.333
bonds (distance) P-C4' energy: -25.888
flat angles C4'-P-C4' energy: -31.781
flat angles P-C4'-P energy: -22.041
tors. eta vs tors. theta energy: -48.218
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.417 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 451
Temperature: 1.200000
Total energy: -545.404712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.404712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.656123 (E_RNA)
where:
Base-Base interactions energy: -401.451
where: short stacking energy: -157.032
Base-Backbone interact. energy: -0.290
local terms energy: -143.914890
where:
bonds (distance) C4'-P energy: -25.668
bonds (distance) P-C4' energy: -17.652
flat angles C4'-P-C4' energy: -30.528
flat angles P-C4'-P energy: -20.903
tors. eta vs tors. theta energy: -49.164
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 451
Temperature: 1.250000
Total energy: -530.441005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.441005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.816515 (E_RNA)
where:
Base-Base interactions energy: -388.949
where: short stacking energy: -149.926
Base-Backbone interact. energy: -0.594
local terms energy: -141.273021
where:
bonds (distance) C4'-P energy: -24.603
bonds (distance) P-C4' energy: -24.845
flat angles C4'-P-C4' energy: -27.042
flat angles P-C4'-P energy: -18.104
tors. eta vs tors. theta energy: -46.679
Dist. restrs. and SS energy: 0.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 451
Temperature: 1.300000
Total energy: -529.105222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.105222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.379483 (E_RNA)
where:
Base-Base interactions energy: -395.456
where: short stacking energy: -156.507
Base-Backbone interact. energy: -0.001
local terms energy: -133.921802
where:
bonds (distance) C4'-P energy: -16.698
bonds (distance) P-C4' energy: -16.823
flat angles C4'-P-C4' energy: -35.612
flat angles P-C4'-P energy: -16.144
tors. eta vs tors. theta energy: -48.645
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: 10, replica: 10
=====================================
Write number: 451
Temperature: 1.350000
Total energy: -474.341772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.341772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.251316 (E_RNA)
where:
Base-Base interactions energy: -354.437
where: short stacking energy: -136.150
Base-Backbone interact. energy: -0.042
local terms energy: -121.783929
where:
bonds (distance) C4'-P energy: -26.669
bonds (distance) P-C4' energy: -16.457
flat angles C4'-P-C4' energy: -23.977
flat angles P-C4'-P energy: -18.645
tors. eta vs tors. theta energy: -36.036
Dist. restrs. and SS energy: 1.910 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 452
Temperature: 0.900000
Total energy: -593.917261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.917261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.205306 (E_RNA)
where:
Base-Base interactions energy: -429.038
where: short stacking energy: -170.113
Base-Backbone interact. energy: -0.280
local terms energy: -164.887933
where:
bonds (distance) C4'-P energy: -31.112
bonds (distance) P-C4' energy: -26.146
flat angles C4'-P-C4' energy: -33.711
flat angles P-C4'-P energy: -23.874
tors. eta vs tors. theta energy: -50.045
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: 7
=====================================
Write number: 452
Temperature: 0.950000
Total energy: -579.694992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.694992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.907630 (E_RNA)
where:
Base-Base interactions energy: -418.707
where: short stacking energy: -167.263
Base-Backbone interact. energy: -0.005
local terms energy: -161.195321
where:
bonds (distance) C4'-P energy: -22.960
bonds (distance) P-C4' energy: -30.253
flat angles C4'-P-C4' energy: -34.559
flat angles P-C4'-P energy: -24.092
tors. eta vs tors. theta energy: -49.332
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: 3
=====================================
Write number: 452
Temperature: 1.000000
Total energy: -579.726019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.726019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.896036 (E_RNA)
where:
Base-Base interactions energy: -418.437
where: short stacking energy: -162.671
Base-Backbone interact. energy: -0.123
local terms energy: -161.335955
where:
bonds (distance) C4'-P energy: -30.010
bonds (distance) P-C4' energy: -33.695
flat angles C4'-P-C4' energy: -30.607
flat angles P-C4'-P energy: -23.609
tors. eta vs tors. theta energy: -43.414
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 452
Temperature: 1.050000
Total energy: -565.984597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.984597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.128759 (E_RNA)
where:
Base-Base interactions energy: -405.571
where: short stacking energy: -163.903
Base-Backbone interact. energy: -0.007
local terms energy: -160.550644
where:
bonds (distance) C4'-P energy: -24.736
bonds (distance) P-C4' energy: -31.980
flat angles C4'-P-C4' energy: -34.199
flat angles P-C4'-P energy: -20.711
tors. eta vs tors. theta energy: -48.925
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: 5
=====================================
Write number: 452
Temperature: 1.100000
Total energy: -566.301742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.301742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.498977 (E_RNA)
where:
Base-Base interactions energy: -416.253
where: short stacking energy: -166.941
Base-Backbone interact. energy: -0.623
local terms energy: -151.644194
where:
bonds (distance) C4'-P energy: -26.367
bonds (distance) P-C4' energy: -21.636
flat angles C4'-P-C4' energy: -33.601
flat angles P-C4'-P energy: -20.741
tors. eta vs tors. theta energy: -49.298
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.021 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 452
Temperature: 1.150000
Total energy: -565.388298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.388298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.009979 (E_RNA)
where:
Base-Base interactions energy: -403.548
where: short stacking energy: -159.454
Base-Backbone interact. energy: -0.509
local terms energy: -161.953441
where:
bonds (distance) C4'-P energy: -23.948
bonds (distance) P-C4' energy: -29.177
flat angles C4'-P-C4' energy: -37.105
flat angles P-C4'-P energy: -23.026
tors. eta vs tors. theta energy: -48.696
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: 4
=====================================
Write number: 452
Temperature: 1.200000
Total energy: -548.806742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.806742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.937757 (E_RNA)
where:
Base-Base interactions energy: -401.756
where: short stacking energy: -156.245
Base-Backbone interact. energy: -0.110
local terms energy: -147.071104
where:
bonds (distance) C4'-P energy: -24.120
bonds (distance) P-C4' energy: -28.470
flat angles C4'-P-C4' energy: -31.138
flat angles P-C4'-P energy: -21.576
tors. eta vs tors. theta energy: -41.768
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: 8, replica: 9
=====================================
Write number: 452
Temperature: 1.250000
Total energy: -527.635099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.635099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.020946 (E_RNA)
where:
Base-Base interactions energy: -394.760
where: short stacking energy: -155.833
Base-Backbone interact. energy: -0.011
local terms energy: -133.250001
where:
bonds (distance) C4'-P energy: -21.979
bonds (distance) P-C4' energy: -15.884
flat angles C4'-P-C4' energy: -29.130
flat angles P-C4'-P energy: -22.275
tors. eta vs tors. theta energy: -43.982
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: 9, replica: 6
=====================================
Write number: 452
Temperature: 1.300000
Total energy: -510.921203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.921203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.303627 (E_RNA)
where:
Base-Base interactions energy: -392.294
where: short stacking energy: -150.823
Base-Backbone interact. energy: -0.146
local terms energy: -118.863042
where:
bonds (distance) C4'-P energy: -21.962
bonds (distance) P-C4' energy: -16.473
flat angles C4'-P-C4' energy: -27.523
flat angles P-C4'-P energy: -11.620
tors. eta vs tors. theta energy: -41.285
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 452
Temperature: 1.350000
Total energy: -461.453325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.453325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.843402 (E_RNA)
where:
Base-Base interactions energy: -350.431
where: short stacking energy: -137.647
Base-Backbone interact. energy: -0.034
local terms energy: -113.684651
where:
bonds (distance) C4'-P energy: -17.908
bonds (distance) P-C4' energy: -23.771
flat angles C4'-P-C4' energy: -19.011
flat angles P-C4'-P energy: -15.798
tors. eta vs tors. theta energy: -37.197
Dist. restrs. and SS energy: 2.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 453
Temperature: 0.900000
Total energy: -598.713675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.713675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.027918 (E_RNA)
where:
Base-Base interactions energy: -430.745
where: short stacking energy: -171.861
Base-Backbone interact. energy: -0.002
local terms energy: -168.281162
where:
bonds (distance) C4'-P energy: -29.874
bonds (distance) P-C4' energy: -28.868
flat angles C4'-P-C4' energy: -34.873
flat angles P-C4'-P energy: -23.926
tors. eta vs tors. theta energy: -50.740
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: 3
=====================================
Write number: 453
Temperature: 0.950000
Total energy: -586.890036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.890036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.161698 (E_RNA)
where:
Base-Base interactions energy: -424.984
where: short stacking energy: -168.622
Base-Backbone interact. energy: -0.009
local terms energy: -162.168640
where:
bonds (distance) C4'-P energy: -29.509
bonds (distance) P-C4' energy: -28.018
flat angles C4'-P-C4' energy: -31.394
flat angles P-C4'-P energy: -22.314
tors. eta vs tors. theta energy: -50.932
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 453
Temperature: 1.000000
Total energy: -575.474304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.474304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.531065 (E_RNA)
where:
Base-Base interactions energy: -412.529
where: short stacking energy: -163.115
Base-Backbone interact. energy: -0.062
local terms energy: -162.940311
where:
bonds (distance) C4'-P energy: -29.659
bonds (distance) P-C4' energy: -28.433
flat angles C4'-P-C4' energy: -34.581
flat angles P-C4'-P energy: -21.835
tors. eta vs tors. theta energy: -48.432
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 453
Temperature: 1.050000
Total energy: -567.054647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.054647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.174926 (E_RNA)
where:
Base-Base interactions energy: -411.468
where: short stacking energy: -163.345
Base-Backbone interact. energy: -0.001
local terms energy: -155.705954
where:
bonds (distance) C4'-P energy: -24.450
bonds (distance) P-C4' energy: -32.205
flat angles C4'-P-C4' energy: -33.104
flat angles P-C4'-P energy: -20.477
tors. eta vs tors. theta energy: -45.470
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 453
Temperature: 1.100000
Total energy: -561.372734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.372734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.631935 (E_RNA)
where:
Base-Base interactions energy: -416.182
where: short stacking energy: -160.270
Base-Backbone interact. energy: 0.636
local terms energy: -146.086052
where:
bonds (distance) C4'-P energy: -23.475
bonds (distance) P-C4' energy: -27.568
flat angles C4'-P-C4' energy: -31.979
flat angles P-C4'-P energy: -15.090
tors. eta vs tors. theta energy: -47.975
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: 4
=====================================
Write number: 453
Temperature: 1.150000
Total energy: -557.296764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.296764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.586464 (E_RNA)
where:
Base-Base interactions energy: -418.613
where: short stacking energy: -163.647
Base-Backbone interact. energy: -0.170
local terms energy: -138.804263
where:
bonds (distance) C4'-P energy: -16.607
bonds (distance) P-C4' energy: -25.533
flat angles C4'-P-C4' energy: -33.284
flat angles P-C4'-P energy: -18.242
tors. eta vs tors. theta energy: -45.138
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: 8
=====================================
Write number: 453
Temperature: 1.200000
Total energy: -533.210274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.210274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.484961 (E_RNA)
where:
Base-Base interactions energy: -389.848
where: short stacking energy: -150.581
Base-Backbone interact. energy: -0.246
local terms energy: -143.391824
where:
bonds (distance) C4'-P energy: -26.231
bonds (distance) P-C4' energy: -32.779
flat angles C4'-P-C4' energy: -23.714
flat angles P-C4'-P energy: -17.509
tors. eta vs tors. theta energy: -43.158
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: 8, replica: 6
=====================================
Write number: 453
Temperature: 1.250000
Total energy: -525.427573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.427573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.147402 (E_RNA)
where:
Base-Base interactions energy: -395.479
where: short stacking energy: -152.494
Base-Backbone interact. energy: -0.056
local terms energy: -130.612996
where:
bonds (distance) C4'-P energy: -20.554
bonds (distance) P-C4' energy: -20.648
flat angles C4'-P-C4' energy: -23.313
flat angles P-C4'-P energy: -21.457
tors. eta vs tors. theta energy: -44.641
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: 9
=====================================
Write number: 453
Temperature: 1.300000
Total energy: -529.645928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.645928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.837238 (E_RNA)
where:
Base-Base interactions energy: -388.858
where: short stacking energy: -154.570
Base-Backbone interact. energy: -0.300
local terms energy: -140.679147
where:
bonds (distance) C4'-P energy: -20.129
bonds (distance) P-C4' energy: -27.644
flat angles C4'-P-C4' energy: -28.580
flat angles P-C4'-P energy: -17.735
tors. eta vs tors. theta energy: -46.592
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: 10
=====================================
Write number: 453
Temperature: 1.350000
Total energy: -450.660806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.660806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.954330 (E_RNA)
where:
Base-Base interactions energy: -336.314
where: short stacking energy: -125.810
Base-Backbone interact. energy: 2.249
local terms energy: -122.126652
where:
bonds (distance) C4'-P energy: -21.807
bonds (distance) P-C4' energy: -23.430
flat angles C4'-P-C4' energy: -27.384
flat angles P-C4'-P energy: -16.323
tors. eta vs tors. theta energy: -33.183
Dist. restrs. and SS energy: 5.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 454
Temperature: 0.900000
Total energy: -597.627623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.627623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.944464 (E_RNA)
where:
Base-Base interactions energy: -430.277
where: short stacking energy: -174.986
Base-Backbone interact. energy: -0.001
local terms energy: -167.667116
where:
bonds (distance) C4'-P energy: -27.568
bonds (distance) P-C4' energy: -30.455
flat angles C4'-P-C4' energy: -33.705
flat angles P-C4'-P energy: -25.536
tors. eta vs tors. theta energy: -50.403
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: 3
=====================================
Write number: 454
Temperature: 0.950000
Total energy: -585.678421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.678421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.201462 (E_RNA)
where:
Base-Base interactions energy: -430.791
where: short stacking energy: -175.850
Base-Backbone interact. energy: -0.046
local terms energy: -155.364513
where:
bonds (distance) C4'-P energy: -26.029
bonds (distance) P-C4' energy: -22.786
flat angles C4'-P-C4' energy: -29.182
flat angles P-C4'-P energy: -24.710
tors. eta vs tors. theta energy: -52.658
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: 3, replica: 7
=====================================
Write number: 454
Temperature: 1.000000
Total energy: -568.461332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.461332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.747044 (E_RNA)
where:
Base-Base interactions energy: -408.174
where: short stacking energy: -160.860
Base-Backbone interact. energy: -0.003
local terms energy: -160.569331
where:
bonds (distance) C4'-P energy: -33.898
bonds (distance) P-C4' energy: -33.222
flat angles C4'-P-C4' energy: -26.830
flat angles P-C4'-P energy: -21.711
tors. eta vs tors. theta energy: -44.909
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 454
Temperature: 1.050000
Total energy: -566.257130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.257130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.659492 (E_RNA)
where:
Base-Base interactions energy: -412.304
where: short stacking energy: -160.954
Base-Backbone interact. energy: 0.508
local terms energy: -154.864175
where:
bonds (distance) C4'-P energy: -24.925
bonds (distance) P-C4' energy: -29.924
flat angles C4'-P-C4' energy: -29.995
flat angles P-C4'-P energy: -23.337
tors. eta vs tors. theta energy: -46.684
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: 4
=====================================
Write number: 454
Temperature: 1.100000
Total energy: -562.861272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.861272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.271496 (E_RNA)
where:
Base-Base interactions energy: -407.834
where: short stacking energy: -162.738
Base-Backbone interact. energy: -0.001
local terms energy: -155.437106
where:
bonds (distance) C4'-P energy: -20.807
bonds (distance) P-C4' energy: -31.083
flat angles C4'-P-C4' energy: -33.170
flat angles P-C4'-P energy: -24.117
tors. eta vs tors. theta energy: -46.260
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: 6, replica: 2
=====================================
Write number: 454
Temperature: 1.150000
Total energy: -554.306404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.306404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.475328 (E_RNA)
where:
Base-Base interactions energy: -396.456
where: short stacking energy: -152.051
Base-Backbone interact. energy: -0.245
local terms energy: -157.773847
where:
bonds (distance) C4'-P energy: -22.238
bonds (distance) P-C4' energy: -35.289
flat angles C4'-P-C4' energy: -32.476
flat angles P-C4'-P energy: -21.236
tors. eta vs tors. theta energy: -46.535
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 454
Temperature: 1.200000
Total energy: -547.072175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.072175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.372776 (E_RNA)
where:
Base-Base interactions energy: -400.572
where: short stacking energy: -158.345
Base-Backbone interact. energy: 0.795
local terms energy: -147.596338
where:
bonds (distance) C4'-P energy: -21.847
bonds (distance) P-C4' energy: -24.997
flat angles C4'-P-C4' energy: -30.213
flat angles P-C4'-P energy: -23.942
tors. eta vs tors. theta energy: -46.597
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: 8
=====================================
Write number: 454
Temperature: 1.250000
Total energy: -531.149873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.149873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.739257 (E_RNA)
where:
Base-Base interactions energy: -399.856
where: short stacking energy: -151.565
Base-Backbone interact. energy: -0.237
local terms energy: -131.646802
where:
bonds (distance) C4'-P energy: -22.981
bonds (distance) P-C4' energy: -20.804
flat angles C4'-P-C4' energy: -25.268
flat angles P-C4'-P energy: -16.644
tors. eta vs tors. theta energy: -45.949
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: 9, replica: 9
=====================================
Write number: 454
Temperature: 1.300000
Total energy: -536.864484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.864484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.192954 (E_RNA)
where:
Base-Base interactions energy: -397.238
where: short stacking energy: -155.164
Base-Backbone interact. energy: -0.313
local terms energy: -139.641650
where:
bonds (distance) C4'-P energy: -23.321
bonds (distance) P-C4' energy: -24.598
flat angles C4'-P-C4' energy: -29.925
flat angles P-C4'-P energy: -17.014
tors. eta vs tors. theta energy: -44.784
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: 10, replica: 10
=====================================
Write number: 454
Temperature: 1.350000
Total energy: -434.810864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.810864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.818665 (E_RNA)
where:
Base-Base interactions energy: -330.386
where: short stacking energy: -130.215
Base-Backbone interact. energy: 1.260
local terms energy: -113.692353
where:
bonds (distance) C4'-P energy: -26.314
bonds (distance) P-C4' energy: -17.582
flat angles C4'-P-C4' energy: -24.390
flat angles P-C4'-P energy: -15.855
tors. eta vs tors. theta energy: -29.551
Dist. restrs. and SS energy: 8.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 455
Temperature: 0.900000
Total energy: -584.985078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.985078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.226269 (E_RNA)
where:
Base-Base interactions energy: -418.658
where: short stacking energy: -171.380
Base-Backbone interact. energy: -0.000
local terms energy: -166.568310
where:
bonds (distance) C4'-P energy: -30.813
bonds (distance) P-C4' energy: -28.316
flat angles C4'-P-C4' energy: -32.046
flat angles P-C4'-P energy: -25.672
tors. eta vs tors. theta energy: -49.721
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: 2, replica: 7
=====================================
Write number: 455
Temperature: 0.950000
Total energy: -580.196293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.196293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.214335 (E_RNA)
where:
Base-Base interactions energy: -421.151
where: short stacking energy: -168.982
Base-Backbone interact. energy: -0.044
local terms energy: -159.019289
where:
bonds (distance) C4'-P energy: -27.083
bonds (distance) P-C4' energy: -33.849
flat angles C4'-P-C4' energy: -32.927
flat angles P-C4'-P energy: -17.114
tors. eta vs tors. theta energy: -48.046
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 455
Temperature: 1.000000
Total energy: -577.025453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.025453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.345496 (E_RNA)
where:
Base-Base interactions energy: -426.472
where: short stacking energy: -170.622
Base-Backbone interact. energy: -0.001
local terms energy: -150.872530
where:
bonds (distance) C4'-P energy: -27.854
bonds (distance) P-C4' energy: -20.740
flat angles C4'-P-C4' energy: -34.078
flat angles P-C4'-P energy: -21.493
tors. eta vs tors. theta energy: -46.707
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: 5
=====================================
Write number: 455
Temperature: 1.050000
Total energy: -569.371437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.371437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.535990 (E_RNA)
where:
Base-Base interactions energy: -420.427
where: short stacking energy: -169.541
Base-Backbone interact. energy: -0.010
local terms energy: -149.099298
where:
bonds (distance) C4'-P energy: -18.659
bonds (distance) P-C4' energy: -26.766
flat angles C4'-P-C4' energy: -33.408
flat angles P-C4'-P energy: -24.146
tors. eta vs tors. theta energy: -46.120
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: 4
=====================================
Write number: 455
Temperature: 1.100000
Total energy: -556.533141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.533141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.607873 (E_RNA)
where:
Base-Base interactions energy: -408.940
where: short stacking energy: -161.275
Base-Backbone interact. energy: -0.005
local terms energy: -147.662285
where:
bonds (distance) C4'-P energy: -19.380
bonds (distance) P-C4' energy: -24.077
flat angles C4'-P-C4' energy: -29.941
flat angles P-C4'-P energy: -26.098
tors. eta vs tors. theta energy: -48.166
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 455
Temperature: 1.150000
Total energy: -547.278132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.278132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.352680 (E_RNA)
where:
Base-Base interactions energy: -399.418
where: short stacking energy: -157.555
Base-Backbone interact. energy: -0.010
local terms energy: -149.523731
where:
bonds (distance) C4'-P energy: -28.654
bonds (distance) P-C4' energy: -28.651
flat angles C4'-P-C4' energy: -27.304
flat angles P-C4'-P energy: -15.527
tors. eta vs tors. theta energy: -49.388
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.599 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 455
Temperature: 1.200000
Total energy: -549.920566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.920566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.361540 (E_RNA)
where:
Base-Base interactions energy: -402.885
where: short stacking energy: -154.980
Base-Backbone interact. energy: -0.581
local terms energy: -146.895528
where:
bonds (distance) C4'-P energy: -21.111
bonds (distance) P-C4' energy: -26.326
flat angles C4'-P-C4' energy: -28.481
flat angles P-C4'-P energy: -23.196
tors. eta vs tors. theta energy: -47.782
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 455
Temperature: 1.250000
Total energy: -540.122857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.122857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.460126 (E_RNA)
where:
Base-Base interactions energy: -401.433
where: short stacking energy: -157.269
Base-Backbone interact. energy: -0.233
local terms energy: -142.366041
where:
bonds (distance) C4'-P energy: -21.548
bonds (distance) P-C4' energy: -28.845
flat angles C4'-P-C4' energy: -29.041
flat angles P-C4'-P energy: -20.818
tors. eta vs tors. theta energy: -42.115
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.573 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 455
Temperature: 1.300000
Total energy: -523.823250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.823250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.010788 (E_RNA)
where:
Base-Base interactions energy: -387.671
where: short stacking energy: -154.911
Base-Backbone interact. energy: -0.079
local terms energy: -136.261643
where:
bonds (distance) C4'-P energy: -22.108
bonds (distance) P-C4' energy: -18.583
flat angles C4'-P-C4' energy: -31.584
flat angles P-C4'-P energy: -21.224
tors. eta vs tors. theta energy: -42.763
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: 10, replica: 10
=====================================
Write number: 455
Temperature: 1.350000
Total energy: -424.045392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.045392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.695719 (E_RNA)
where:
Base-Base interactions energy: -304.327
where: short stacking energy: -118.449
Base-Backbone interact. energy: -0.252
local terms energy: -132.737210
where:
bonds (distance) C4'-P energy: -19.394
bonds (distance) P-C4' energy: -31.644
flat angles C4'-P-C4' energy: -30.588
flat angles P-C4'-P energy: -17.548
tors. eta vs tors. theta energy: -33.564
Dist. restrs. and SS energy: 11.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.621 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 456
Temperature: 0.900000
Total energy: -594.666048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.666048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.755847 (E_RNA)
where:
Base-Base interactions energy: -427.922
where: short stacking energy: -172.040
Base-Backbone interact. energy: -0.125
local terms energy: -166.708927
where:
bonds (distance) C4'-P energy: -30.724
bonds (distance) P-C4' energy: -31.042
flat angles C4'-P-C4' energy: -31.633
flat angles P-C4'-P energy: -24.578
tors. eta vs tors. theta energy: -48.733
Dist. restrs. and SS energy: 0.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 456
Temperature: 0.950000
Total energy: -584.960233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.960233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.173861 (E_RNA)
where:
Base-Base interactions energy: -430.745
where: short stacking energy: -177.604
Base-Backbone interact. energy: -0.395
local terms energy: -154.034369
where:
bonds (distance) C4'-P energy: -20.134
bonds (distance) P-C4' energy: -29.304
flat angles C4'-P-C4' energy: -33.321
flat angles P-C4'-P energy: -23.047
tors. eta vs tors. theta energy: -48.229
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 456
Temperature: 1.000000
Total energy: -584.373113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.373113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.526265 (E_RNA)
where:
Base-Base interactions energy: -421.811
where: short stacking energy: -163.800
Base-Backbone interact. energy: -0.052
local terms energy: -162.663122
where:
bonds (distance) C4'-P energy: -26.036
bonds (distance) P-C4' energy: -27.128
flat angles C4'-P-C4' energy: -33.504
flat angles P-C4'-P energy: -26.474
tors. eta vs tors. theta energy: -49.521
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: 3
=====================================
Write number: 456
Temperature: 1.050000
Total energy: -564.563987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.563987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.389610 (E_RNA)
where:
Base-Base interactions energy: -414.492
where: short stacking energy: -166.697
Base-Backbone interact. energy: -0.578
local terms energy: -150.320422
where:
bonds (distance) C4'-P energy: -19.458
bonds (distance) P-C4' energy: -29.601
flat angles C4'-P-C4' energy: -32.801
flat angles P-C4'-P energy: -21.904
tors. eta vs tors. theta energy: -46.557
Dist. restrs. and SS energy: 0.826 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 456
Temperature: 1.100000
Total energy: -564.787889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.787889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.878100 (E_RNA)
where:
Base-Base interactions energy: -412.837
where: short stacking energy: -163.900
Base-Backbone interact. energy: -0.098
local terms energy: -151.943868
where:
bonds (distance) C4'-P energy: -24.592
bonds (distance) P-C4' energy: -27.089
flat angles C4'-P-C4' energy: -34.237
flat angles P-C4'-P energy: -22.222
tors. eta vs tors. theta energy: -43.803
Dist. restrs. and SS energy: 0.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 456
Temperature: 1.150000
Total energy: -553.201871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.201871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.466212 (E_RNA)
where:
Base-Base interactions energy: -405.364
where: short stacking energy: -158.688
Base-Backbone interact. energy: -0.088
local terms energy: -148.014288
where:
bonds (distance) C4'-P energy: -25.281
bonds (distance) P-C4' energy: -20.670
flat angles C4'-P-C4' energy: -30.640
flat angles P-C4'-P energy: -25.224
tors. eta vs tors. theta energy: -46.199
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 456
Temperature: 1.200000
Total energy: -550.777429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.777429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.083518 (E_RNA)
where:
Base-Base interactions energy: -407.506
where: short stacking energy: -159.732
Base-Backbone interact. energy: -0.004
local terms energy: -143.574036
where:
bonds (distance) C4'-P energy: -19.111
bonds (distance) P-C4' energy: -24.805
flat angles C4'-P-C4' energy: -28.958
flat angles P-C4'-P energy: -25.512
tors. eta vs tors. theta energy: -45.188
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: 8, replica: 6
=====================================
Write number: 456
Temperature: 1.250000
Total energy: -529.376267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.376267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.255829 (E_RNA)
where:
Base-Base interactions energy: -382.993
where: short stacking energy: -157.887
Base-Backbone interact. energy: -0.067
local terms energy: -147.195654
where:
bonds (distance) C4'-P energy: -24.478
bonds (distance) P-C4' energy: -28.754
flat angles C4'-P-C4' energy: -30.202
flat angles P-C4'-P energy: -17.674
tors. eta vs tors. theta energy: -46.088
Dist. restrs. and SS energy: 0.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 456
Temperature: 1.300000
Total energy: -525.434974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.434974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.603968 (E_RNA)
where:
Base-Base interactions energy: -389.160
where: short stacking energy: -147.128
Base-Backbone interact. energy: -0.019
local terms energy: -136.425397
where:
bonds (distance) C4'-P energy: -20.103
bonds (distance) P-C4' energy: -21.887
flat angles C4'-P-C4' energy: -31.900
flat angles P-C4'-P energy: -21.920
tors. eta vs tors. theta energy: -40.616
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: 10, replica: 10
=====================================
Write number: 456
Temperature: 1.350000
Total energy: -407.768406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.768406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.609760 (E_RNA)
where:
Base-Base interactions energy: -313.980
where: short stacking energy: -117.407
Base-Backbone interact. energy: -0.115
local terms energy: -116.562716
where:
bonds (distance) C4'-P energy: -18.232
bonds (distance) P-C4' energy: -21.911
flat angles C4'-P-C4' energy: -24.908
flat angles P-C4'-P energy: -22.821
tors. eta vs tors. theta energy: -28.691
Dist. restrs. and SS energy: 16.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 6.047 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 457
Temperature: 0.900000
Total energy: -582.125852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.125852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.254802 (E_RNA)
where:
Base-Base interactions energy: -423.620
where: short stacking energy: -168.272
Base-Backbone interact. energy: -0.000
local terms energy: -158.634244
where:
bonds (distance) C4'-P energy: -25.679
bonds (distance) P-C4' energy: -25.547
flat angles C4'-P-C4' energy: -32.397
flat angles P-C4'-P energy: -27.557
tors. eta vs tors. theta energy: -47.454
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: 2, replica: 1
=====================================
Write number: 457
Temperature: 0.950000
Total energy: -589.062967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.062967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.283299 (E_RNA)
where:
Base-Base interactions energy: -427.162
where: short stacking energy: -167.465
Base-Backbone interact. energy: -0.616
local terms energy: -162.494183
where:
bonds (distance) C4'-P energy: -28.402
bonds (distance) P-C4' energy: -25.653
flat angles C4'-P-C4' energy: -32.195
flat angles P-C4'-P energy: -27.894
tors. eta vs tors. theta energy: -48.349
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.989 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 457
Temperature: 1.000000
Total energy: -583.129590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.129590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.200443 (E_RNA)
where:
Base-Base interactions energy: -426.385
where: short stacking energy: -175.860
Base-Backbone interact. energy: -0.290
local terms energy: -156.525089
where:
bonds (distance) C4'-P energy: -24.528
bonds (distance) P-C4' energy: -31.207
flat angles C4'-P-C4' energy: -29.914
flat angles P-C4'-P energy: -21.008
tors. eta vs tors. theta energy: -49.868
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: 4, replica: 2
=====================================
Write number: 457
Temperature: 1.050000
Total energy: -570.108540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.108540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.362196 (E_RNA)
where:
Base-Base interactions energy: -411.473
where: short stacking energy: -164.402
Base-Backbone interact. energy: -0.016
local terms energy: -158.872943
where:
bonds (distance) C4'-P energy: -25.433
bonds (distance) P-C4' energy: -24.606
flat angles C4'-P-C4' energy: -33.759
flat angles P-C4'-P energy: -23.784
tors. eta vs tors. theta energy: -51.291
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 457
Temperature: 1.100000
Total energy: -553.362072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.362072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.455715 (E_RNA)
where:
Base-Base interactions energy: -405.354
where: short stacking energy: -159.767
Base-Backbone interact. energy: -0.352
local terms energy: -147.749395
where:
bonds (distance) C4'-P energy: -24.522
bonds (distance) P-C4' energy: -28.222
flat angles C4'-P-C4' energy: -31.465
flat angles P-C4'-P energy: -21.294
tors. eta vs tors. theta energy: -42.246
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 457
Temperature: 1.150000
Total energy: -549.022987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.022987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.201456 (E_RNA)
where:
Base-Base interactions energy: -411.523
where: short stacking energy: -158.879
Base-Backbone interact. energy: -0.138
local terms energy: -137.541194
where:
bonds (distance) C4'-P energy: -20.392
bonds (distance) P-C4' energy: -24.001
flat angles C4'-P-C4' energy: -25.116
flat angles P-C4'-P energy: -23.010
tors. eta vs tors. theta energy: -45.022
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 457
Temperature: 1.200000
Total energy: -536.491167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.491167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.256831 (E_RNA)
where:
Base-Base interactions energy: -407.646
where: short stacking energy: -158.284
Base-Backbone interact. energy: -0.027
local terms energy: -129.583743
where:
bonds (distance) C4'-P energy: -23.435
bonds (distance) P-C4' energy: -16.695
flat angles C4'-P-C4' energy: -23.768
flat angles P-C4'-P energy: -19.661
tors. eta vs tors. theta energy: -46.023
Dist. restrs. and SS energy: 0.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 457
Temperature: 1.250000
Total energy: -521.406529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.406529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.147112 (E_RNA)
where:
Base-Base interactions energy: -394.275
where: short stacking energy: -156.572
Base-Backbone interact. energy: -0.011
local terms energy: -127.861771
where:
bonds (distance) C4'-P energy: -21.884
bonds (distance) P-C4' energy: -12.310
flat angles C4'-P-C4' energy: -29.303
flat angles P-C4'-P energy: -17.316
tors. eta vs tors. theta energy: -47.049
Dist. restrs. and SS energy: 0.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 457
Temperature: 1.300000
Total energy: -519.038765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.038765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.424710 (E_RNA)
where:
Base-Base interactions energy: -387.447
where: short stacking energy: -152.909
Base-Backbone interact. energy: -0.334
local terms energy: -131.643581
where:
bonds (distance) C4'-P energy: -21.687
bonds (distance) P-C4' energy: -22.915
flat angles C4'-P-C4' energy: -27.827
flat angles P-C4'-P energy: -14.395
tors. eta vs tors. theta energy: -44.819
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: 10, replica: 10
=====================================
Write number: 457
Temperature: 1.350000
Total energy: -390.672679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.672679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.827036 (E_RNA)
where:
Base-Base interactions energy: -289.751
where: short stacking energy: -107.005
Base-Backbone interact. energy: -0.117
local terms energy: -109.484645
where:
bonds (distance) C4'-P energy: -14.268
bonds (distance) P-C4' energy: -32.101
flat angles C4'-P-C4' energy: -21.819
flat angles P-C4'-P energy: -12.499
tors. eta vs tors. theta energy: -28.797
Dist. restrs. and SS energy: 7.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.525 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 458
Temperature: 0.900000
Total energy: -593.208739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.208739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.340875 (E_RNA)
where:
Base-Base interactions energy: -430.118
where: short stacking energy: -167.129
Base-Backbone interact. energy: -0.051
local terms energy: -163.172219
where:
bonds (distance) C4'-P energy: -28.178
bonds (distance) P-C4' energy: -26.467
flat angles C4'-P-C4' energy: -31.257
flat angles P-C4'-P energy: -25.296
tors. eta vs tors. theta energy: -51.974
Dist. restrs. and SS energy: 0.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 458
Temperature: 0.950000
Total energy: -584.637128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.637128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.688335 (E_RNA)
where:
Base-Base interactions energy: -423.051
where: short stacking energy: -167.749
Base-Backbone interact. energy: -0.128
local terms energy: -161.509263
where:
bonds (distance) C4'-P energy: -24.856
bonds (distance) P-C4' energy: -29.563
flat angles C4'-P-C4' energy: -33.555
flat angles P-C4'-P energy: -24.063
tors. eta vs tors. theta energy: -49.473
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 458
Temperature: 1.000000
Total energy: -578.360287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.360287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.785274 (E_RNA)
where:
Base-Base interactions energy: -423.319
where: short stacking energy: -164.304
Base-Backbone interact. energy: -0.017
local terms energy: -156.485369
where:
bonds (distance) C4'-P energy: -27.923
bonds (distance) P-C4' energy: -24.481
flat angles C4'-P-C4' energy: -33.124
flat angles P-C4'-P energy: -23.756
tors. eta vs tors. theta energy: -47.202
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.036 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 458
Temperature: 1.050000
Total energy: -573.702499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.702499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.986454 (E_RNA)
where:
Base-Base interactions energy: -416.819
where: short stacking energy: -166.558
Base-Backbone interact. energy: -0.616
local terms energy: -156.551305
where:
bonds (distance) C4'-P energy: -28.488
bonds (distance) P-C4' energy: -29.518
flat angles C4'-P-C4' energy: -28.983
flat angles P-C4'-P energy: -22.053
tors. eta vs tors. theta energy: -47.510
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: 9
=====================================
Write number: 458
Temperature: 1.100000
Total energy: -563.492161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.492161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.641600 (E_RNA)
where:
Base-Base interactions energy: -407.755
where: short stacking energy: -164.488
Base-Backbone interact. energy: -0.001
local terms energy: -155.885945
where:
bonds (distance) C4'-P energy: -26.222
bonds (distance) P-C4' energy: -26.885
flat angles C4'-P-C4' energy: -32.871
flat angles P-C4'-P energy: -21.971
tors. eta vs tors. theta energy: -47.938
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: 3
=====================================
Write number: 458
Temperature: 1.150000
Total energy: -558.845896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.845896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.421978 (E_RNA)
where:
Base-Base interactions energy: -407.960
where: short stacking energy: -164.114
Base-Backbone interact. energy: -0.001
local terms energy: -151.461130
where:
bonds (distance) C4'-P energy: -23.096
bonds (distance) P-C4' energy: -28.964
flat angles C4'-P-C4' energy: -30.165
flat angles P-C4'-P energy: -22.768
tors. eta vs tors. theta energy: -46.468
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: 8
=====================================
Write number: 458
Temperature: 1.200000
Total energy: -532.843714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.843714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.987582 (E_RNA)
where:
Base-Base interactions energy: -386.461
where: short stacking energy: -152.214
Base-Backbone interact. energy: -0.125
local terms energy: -146.401884
where:
bonds (distance) C4'-P energy: -23.006
bonds (distance) P-C4' energy: -30.821
flat angles C4'-P-C4' energy: -27.067
flat angles P-C4'-P energy: -21.027
tors. eta vs tors. theta energy: -44.480
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 458
Temperature: 1.250000
Total energy: -537.569305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.569305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.170131 (E_RNA)
where:
Base-Base interactions energy: -393.560
where: short stacking energy: -156.584
Base-Backbone interact. energy: -0.166
local terms energy: -144.443952
where:
bonds (distance) C4'-P energy: -17.592
bonds (distance) P-C4' energy: -27.438
flat angles C4'-P-C4' energy: -28.560
flat angles P-C4'-P energy: -25.494
tors. eta vs tors. theta energy: -45.360
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: 6
=====================================
Write number: 458
Temperature: 1.300000
Total energy: -523.425419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.425419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.709569 (E_RNA)
where:
Base-Base interactions energy: -384.282
where: short stacking energy: -143.205
Base-Backbone interact. energy: -0.233
local terms energy: -139.194368
where:
bonds (distance) C4'-P energy: -18.535
bonds (distance) P-C4' energy: -21.877
flat angles C4'-P-C4' energy: -30.740
flat angles P-C4'-P energy: -24.484
tors. eta vs tors. theta energy: -43.558
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: 10, replica: 10
=====================================
Write number: 458
Temperature: 1.350000
Total energy: -412.611536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.611536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.025068 (E_RNA)
where:
Base-Base interactions energy: -312.876
where: short stacking energy: -119.005
Base-Backbone interact. energy: -0.880
local terms energy: -106.777535
where:
bonds (distance) C4'-P energy: -10.537
bonds (distance) P-C4' energy: -28.079
flat angles C4'-P-C4' energy: -21.890
flat angles P-C4'-P energy: -12.560
tors. eta vs tors. theta energy: -33.711
Dist. restrs. and SS energy: 7.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 459
Temperature: 0.900000
Total energy: -591.701155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.701155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.795424 (E_RNA)
where:
Base-Base interactions energy: -427.415
where: short stacking energy: -166.544
Base-Backbone interact. energy: -0.239
local terms energy: -164.680988
where:
bonds (distance) C4'-P energy: -27.303
bonds (distance) P-C4' energy: -28.332
flat angles C4'-P-C4' energy: -35.131
flat angles P-C4'-P energy: -24.464
tors. eta vs tors. theta energy: -49.451
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 459
Temperature: 0.950000
Total energy: -579.699021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.699021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.788112 (E_RNA)
where:
Base-Base interactions energy: -415.954
where: short stacking energy: -164.514
Base-Backbone interact. energy: -0.025
local terms energy: -164.676173
where:
bonds (distance) C4'-P energy: -32.398
bonds (distance) P-C4' energy: -30.070
flat angles C4'-P-C4' energy: -33.286
flat angles P-C4'-P energy: -21.725
tors. eta vs tors. theta energy: -47.198
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.867 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 459
Temperature: 1.000000
Total energy: -562.770610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.770610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.341801 (E_RNA)
where:
Base-Base interactions energy: -415.897
where: short stacking energy: -162.401
Base-Backbone interact. energy: -0.246
local terms energy: -147.198597
where:
bonds (distance) C4'-P energy: -24.306
bonds (distance) P-C4' energy: -23.167
flat angles C4'-P-C4' energy: -33.233
flat angles P-C4'-P energy: -20.293
tors. eta vs tors. theta energy: -46.200
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: 4, replica: 2
=====================================
Write number: 459
Temperature: 1.050000
Total energy: -572.031781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.031781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.484175 (E_RNA)
where:
Base-Base interactions energy: -410.236
where: short stacking energy: -161.093
Base-Backbone interact. energy: 0.387
local terms energy: -162.635448
where:
bonds (distance) C4'-P energy: -24.657
bonds (distance) P-C4' energy: -31.359
flat angles C4'-P-C4' energy: -35.893
flat angles P-C4'-P energy: -21.968
tors. eta vs tors. theta energy: -48.758
Dist. restrs. and SS energy: 0.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 459
Temperature: 1.100000
Total energy: -557.011873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.011873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.353374 (E_RNA)
where:
Base-Base interactions energy: -414.523
where: short stacking energy: -165.485
Base-Backbone interact. energy: -0.010
local terms energy: -142.820583
where:
bonds (distance) C4'-P energy: -24.399
bonds (distance) P-C4' energy: -23.441
flat angles C4'-P-C4' energy: -27.806
flat angles P-C4'-P energy: -18.064
tors. eta vs tors. theta energy: -49.110
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: 8
=====================================
Write number: 459
Temperature: 1.150000
Total energy: -555.758765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.758765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.074850 (E_RNA)
where:
Base-Base interactions energy: -399.996
where: short stacking energy: -161.118
Base-Backbone interact. energy: -0.023
local terms energy: -156.056094
where:
bonds (distance) C4'-P energy: -27.000
bonds (distance) P-C4' energy: -29.889
flat angles C4'-P-C4' energy: -31.864
flat angles P-C4'-P energy: -21.885
tors. eta vs tors. theta energy: -45.419
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: 3
=====================================
Write number: 459
Temperature: 1.200000
Total energy: -541.619396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.619396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.292557 (E_RNA)
where:
Base-Base interactions energy: -405.187
where: short stacking energy: -157.131
Base-Backbone interact. energy: -0.589
local terms energy: -136.516208
where:
bonds (distance) C4'-P energy: -21.864
bonds (distance) P-C4' energy: -20.974
flat angles C4'-P-C4' energy: -30.067
flat angles P-C4'-P energy: -16.872
tors. eta vs tors. theta energy: -46.740
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: 6
=====================================
Write number: 459
Temperature: 1.250000
Total energy: -531.439541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.439541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.012235 (E_RNA)
where:
Base-Base interactions energy: -402.644
where: short stacking energy: -157.293
Base-Backbone interact. energy: -0.002
local terms energy: -129.366140
where:
bonds (distance) C4'-P energy: -13.454
bonds (distance) P-C4' energy: -20.224
flat angles C4'-P-C4' energy: -27.599
flat angles P-C4'-P energy: -22.442
tors. eta vs tors. theta energy: -45.648
Dist. restrs. and SS energy: 0.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 459
Temperature: 1.300000
Total energy: -526.439245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.439245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.629286 (E_RNA)
where:
Base-Base interactions energy: -387.113
where: short stacking energy: -150.464
Base-Backbone interact. energy: -0.149
local terms energy: -139.367161
where:
bonds (distance) C4'-P energy: -21.427
bonds (distance) P-C4' energy: -25.946
flat angles C4'-P-C4' energy: -27.598
flat angles P-C4'-P energy: -23.091
tors. eta vs tors. theta energy: -41.305
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 459
Temperature: 1.350000
Total energy: -440.927707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.927707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.822180 (E_RNA)
where:
Base-Base interactions energy: -324.523
where: short stacking energy: -127.286
Base-Backbone interact. energy: -0.189
local terms energy: -125.873009
where:
bonds (distance) C4'-P energy: -24.034
bonds (distance) P-C4' energy: -22.867
flat angles C4'-P-C4' energy: -23.829
flat angles P-C4'-P energy: -20.271
tors. eta vs tors. theta energy: -34.873
Dist. restrs. and SS energy: 4.894 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.763 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 460
Temperature: 0.900000
Total energy: -587.143520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.143520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.559498 (E_RNA)
where:
Base-Base interactions energy: -420.990
where: short stacking energy: -168.936
Base-Backbone interact. energy: -0.042
local terms energy: -166.536915
where:
bonds (distance) C4'-P energy: -27.723
bonds (distance) P-C4' energy: -35.404
flat angles C4'-P-C4' energy: -34.800
flat angles P-C4'-P energy: -23.022
tors. eta vs tors. theta energy: -45.588
Dist. restrs. and SS energy: 0.416 (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: 5
=====================================
Write number: 460
Temperature: 0.950000
Total energy: -582.617196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.617196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.945310 (E_RNA)
where:
Base-Base interactions energy: -420.466
where: short stacking energy: -170.133
Base-Backbone interact. energy: -0.003
local terms energy: -164.215911
where:
bonds (distance) C4'-P energy: -29.771
bonds (distance) P-C4' energy: -23.884
flat angles C4'-P-C4' energy: -32.489
flat angles P-C4'-P energy: -28.723
tors. eta vs tors. theta energy: -49.349
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.740 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 460
Temperature: 1.000000
Total energy: -574.957100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.957100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.075013 (E_RNA)
where:
Base-Base interactions energy: -420.264
where: short stacking energy: -164.042
Base-Backbone interact. energy: -0.010
local terms energy: -154.800854
where:
bonds (distance) C4'-P energy: -25.035
bonds (distance) P-C4' energy: -28.552
flat angles C4'-P-C4' energy: -30.014
flat angles P-C4'-P energy: -21.320
tors. eta vs tors. theta energy: -49.879
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 460
Temperature: 1.050000
Total energy: -569.848473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.848473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.923839 (E_RNA)
where:
Base-Base interactions energy: -408.498
where: short stacking energy: -163.397
Base-Backbone interact. energy: -0.001
local terms energy: -161.958527
where:
bonds (distance) C4'-P energy: -26.993
bonds (distance) P-C4' energy: -30.984
flat angles C4'-P-C4' energy: -32.875
flat angles P-C4'-P energy: -23.853
tors. eta vs tors. theta energy: -47.253
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.533 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 460
Temperature: 1.100000
Total energy: -562.040045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.040045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.223289 (E_RNA)
where:
Base-Base interactions energy: -405.625
where: short stacking energy: -165.944
Base-Backbone interact. energy: -0.735
local terms energy: -155.863019
where:
bonds (distance) C4'-P energy: -25.030
bonds (distance) P-C4' energy: -28.357
flat angles C4'-P-C4' energy: -33.148
flat angles P-C4'-P energy: -20.128
tors. eta vs tors. theta energy: -49.201
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: 8
=====================================
Write number: 460
Temperature: 1.150000
Total energy: -549.338180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.338180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.123161 (E_RNA)
where:
Base-Base interactions energy: -403.458
where: short stacking energy: -159.320
Base-Backbone interact. energy: 1.202
local terms energy: -147.867446
where:
bonds (distance) C4'-P energy: -27.413
bonds (distance) P-C4' energy: -26.348
flat angles C4'-P-C4' energy: -29.011
flat angles P-C4'-P energy: -22.030
tors. eta vs tors. theta energy: -43.066
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: 7, replica: 6
=====================================
Write number: 460
Temperature: 1.200000
Total energy: -536.746717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.746717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.929245 (E_RNA)
where:
Base-Base interactions energy: -405.450
where: short stacking energy: -163.587
Base-Backbone interact. energy: -0.090
local terms energy: -131.389834
where:
bonds (distance) C4'-P energy: -21.038
bonds (distance) P-C4' energy: -24.195
flat angles C4'-P-C4' energy: -27.996
flat angles P-C4'-P energy: -12.969
tors. eta vs tors. theta energy: -45.193
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: 3
=====================================
Write number: 460
Temperature: 1.250000
Total energy: -546.694212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.694212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.999666 (E_RNA)
where:
Base-Base interactions energy: -396.967
where: short stacking energy: -151.864
Base-Backbone interact. energy: -0.063
local terms energy: -149.969382
where:
bonds (distance) C4'-P energy: -27.298
bonds (distance) P-C4' energy: -27.337
flat angles C4'-P-C4' energy: -31.224
flat angles P-C4'-P energy: -18.945
tors. eta vs tors. theta energy: -45.165
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: 9, replica: 4
=====================================
Write number: 460
Temperature: 1.300000
Total energy: -523.865806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.865806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.314373 (E_RNA)
where:
Base-Base interactions energy: -381.754
where: short stacking energy: -149.291
Base-Backbone interact. energy: -0.105
local terms energy: -142.454883
where:
bonds (distance) C4'-P energy: -21.648
bonds (distance) P-C4' energy: -20.997
flat angles C4'-P-C4' energy: -30.970
flat angles P-C4'-P energy: -25.669
tors. eta vs tors. theta energy: -43.170
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 460
Temperature: 1.350000
Total energy: -452.671138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.671138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.073343 (E_RNA)
where:
Base-Base interactions energy: -335.663
where: short stacking energy: -125.913
Base-Backbone interact. energy: -0.060
local terms energy: -120.349837
where:
bonds (distance) C4'-P energy: -17.497
bonds (distance) P-C4' energy: -25.943
flat angles C4'-P-C4' energy: -24.588
flat angles P-C4'-P energy: -18.473
tors. eta vs tors. theta energy: -33.849
Dist. restrs. and SS energy: 3.402 (S_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: 461
Temperature: 0.900000
Total energy: -596.149720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.149720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.261637 (E_RNA)
where:
Base-Base interactions energy: -429.230
where: short stacking energy: -175.063
Base-Backbone interact. energy: -0.002
local terms energy: -167.029236
where:
bonds (distance) C4'-P energy: -35.483
bonds (distance) P-C4' energy: -26.546
flat angles C4'-P-C4' energy: -31.207
flat angles P-C4'-P energy: -24.183
tors. eta vs tors. theta energy: -49.611
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: 2
=====================================
Write number: 461
Temperature: 0.950000
Total energy: -588.826748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.826748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.990225 (E_RNA)
where:
Base-Base interactions energy: -424.472
where: short stacking energy: -171.339
Base-Backbone interact. energy: -0.083
local terms energy: -164.465690
where:
bonds (distance) C4'-P energy: -26.800
bonds (distance) P-C4' energy: -27.181
flat angles C4'-P-C4' energy: -32.936
flat angles P-C4'-P energy: -27.281
tors. eta vs tors. theta energy: -50.268
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 461
Temperature: 1.000000
Total energy: -575.723732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.723732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.806657 (E_RNA)
where:
Base-Base interactions energy: -419.025
where: short stacking energy: -170.933
Base-Backbone interact. energy: -0.002
local terms energy: -156.779785
where:
bonds (distance) C4'-P energy: -28.329
bonds (distance) P-C4' energy: -26.829
flat angles C4'-P-C4' energy: -30.691
flat angles P-C4'-P energy: -20.642
tors. eta vs tors. theta energy: -50.289
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 461
Temperature: 1.050000
Total energy: -578.675155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.675155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.138789 (E_RNA)
where:
Base-Base interactions energy: -417.177
where: short stacking energy: -168.399
Base-Backbone interact. energy: -0.239
local terms energy: -161.722749
where:
bonds (distance) C4'-P energy: -27.295
bonds (distance) P-C4' energy: -27.910
flat angles C4'-P-C4' energy: -31.879
flat angles P-C4'-P energy: -26.132
tors. eta vs tors. theta energy: -48.507
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 461
Temperature: 1.100000
Total energy: -559.669272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.669272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.009884 (E_RNA)
where:
Base-Base interactions energy: -409.084
where: short stacking energy: -161.791
Base-Backbone interact. energy: -0.018
local terms energy: -150.907747
where:
bonds (distance) C4'-P energy: -22.000
bonds (distance) P-C4' energy: -28.101
flat angles C4'-P-C4' energy: -30.213
flat angles P-C4'-P energy: -21.469
tors. eta vs tors. theta energy: -49.124
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: 6
=====================================
Write number: 461
Temperature: 1.150000
Total energy: -555.600876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.600876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.021078 (E_RNA)
where:
Base-Base interactions energy: -396.874
where: short stacking energy: -162.306
Base-Backbone interact. energy: -0.050
local terms energy: -159.096853
where:
bonds (distance) C4'-P energy: -29.621
bonds (distance) P-C4' energy: -27.508
flat angles C4'-P-C4' energy: -33.366
flat angles P-C4'-P energy: -21.133
tors. eta vs tors. theta energy: -47.468
Dist. restrs. and SS energy: 0.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 461
Temperature: 1.200000
Total energy: -548.996443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.996443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.267665 (E_RNA)
where:
Base-Base interactions energy: -397.995
where: short stacking energy: -156.936
Base-Backbone interact. energy: -0.123
local terms energy: -151.150042
where:
bonds (distance) C4'-P energy: -31.568
bonds (distance) P-C4' energy: -16.879
flat angles C4'-P-C4' energy: -33.499
flat angles P-C4'-P energy: -24.282
tors. eta vs tors. theta energy: -44.922
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 461
Temperature: 1.250000
Total energy: -536.356869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.356869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.754118 (E_RNA)
where:
Base-Base interactions energy: -394.367
where: short stacking energy: -154.008
Base-Backbone interact. energy: 0.373
local terms energy: -142.759615
where:
bonds (distance) C4'-P energy: -24.654
bonds (distance) P-C4' energy: -24.519
flat angles C4'-P-C4' energy: -30.235
flat angles P-C4'-P energy: -19.063
tors. eta vs tors. theta energy: -44.289
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: 461
Temperature: 1.300000
Total energy: -519.157834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.157834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.732850 (E_RNA)
where:
Base-Base interactions energy: -400.637
where: short stacking energy: -155.735
Base-Backbone interact. energy: -0.001
local terms energy: -119.094285
where:
bonds (distance) C4'-P energy: -10.859
bonds (distance) P-C4' energy: -17.346
flat angles C4'-P-C4' energy: -28.849
flat angles P-C4'-P energy: -18.711
tors. eta vs tors. theta energy: -43.328
Dist. restrs. and SS energy: 0.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 461
Temperature: 1.350000
Total energy: -496.578504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.578504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.962333 (E_RNA)
where:
Base-Base interactions energy: -365.154
where: short stacking energy: -150.563
Base-Backbone interact. energy: -0.260
local terms energy: -132.573470
where:
bonds (distance) C4'-P energy: -22.572
bonds (distance) P-C4' energy: -22.722
flat angles C4'-P-C4' energy: -27.343
flat angles P-C4'-P energy: -14.398
tors. eta vs tors. theta energy: -45.539
Dist. restrs. and SS energy: 1.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 462
Temperature: 0.900000
Total energy: -597.807259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.807259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.147904 (E_RNA)
where:
Base-Base interactions energy: -431.833
where: short stacking energy: -174.161
Base-Backbone interact. energy: -0.125
local terms energy: -166.189966
where:
bonds (distance) C4'-P energy: -23.540
bonds (distance) P-C4' energy: -32.770
flat angles C4'-P-C4' energy: -34.464
flat angles P-C4'-P energy: -25.688
tors. eta vs tors. theta energy: -49.728
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: 2
=====================================
Write number: 462
Temperature: 0.950000
Total energy: -579.388993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.388993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.425245 (E_RNA)
where:
Base-Base interactions energy: -420.113
where: short stacking energy: -167.805
Base-Backbone interact. energy: -0.003
local terms energy: -159.309064
where:
bonds (distance) C4'-P energy: -24.381
bonds (distance) P-C4' energy: -28.226
flat angles C4'-P-C4' energy: -33.769
flat angles P-C4'-P energy: -25.536
tors. eta vs tors. theta energy: -47.398
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: 9
=====================================
Write number: 462
Temperature: 1.000000
Total energy: -577.029390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.029390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.346132 (E_RNA)
where:
Base-Base interactions energy: -424.558
where: short stacking energy: -167.620
Base-Backbone interact. energy: -0.157
local terms energy: -152.630979
where:
bonds (distance) C4'-P energy: -30.234
bonds (distance) P-C4' energy: -25.096
flat angles C4'-P-C4' energy: -31.819
flat angles P-C4'-P energy: -17.801
tors. eta vs tors. theta energy: -47.681
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: 5
=====================================
Write number: 462
Temperature: 1.050000
Total energy: -571.561466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.561466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.823643 (E_RNA)
where:
Base-Base interactions energy: -417.780
where: short stacking energy: -163.359
Base-Backbone interact. energy: -0.198
local terms energy: -153.845161
where:
bonds (distance) C4'-P energy: -25.039
bonds (distance) P-C4' energy: -27.238
flat angles C4'-P-C4' energy: -33.982
flat angles P-C4'-P energy: -18.131
tors. eta vs tors. theta energy: -49.456
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: 5, replica: 1
=====================================
Write number: 462
Temperature: 1.100000
Total energy: -563.556247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.556247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.987746 (E_RNA)
where:
Base-Base interactions energy: -410.880
where: short stacking energy: -166.057
Base-Backbone interact. energy: -0.632
local terms energy: -152.475566
where:
bonds (distance) C4'-P energy: -15.934
bonds (distance) P-C4' energy: -32.594
flat angles C4'-P-C4' energy: -34.400
flat angles P-C4'-P energy: -22.524
tors. eta vs tors. theta energy: -47.023
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: 6, replica: 6
=====================================
Write number: 462
Temperature: 1.150000
Total energy: -541.254951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.254951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.718777 (E_RNA)
where:
Base-Base interactions energy: -397.897
where: short stacking energy: -158.671
Base-Backbone interact. energy: -0.003
local terms energy: -143.818801
where:
bonds (distance) C4'-P energy: -21.946
bonds (distance) P-C4' energy: -22.875
flat angles C4'-P-C4' energy: -29.986
flat angles P-C4'-P energy: -21.929
tors. eta vs tors. theta energy: -47.082
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: 7, replica: 4
=====================================
Write number: 462
Temperature: 1.200000
Total energy: -545.872042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.872042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.240844 (E_RNA)
where:
Base-Base interactions energy: -402.056
where: short stacking energy: -163.867
Base-Backbone interact. energy: -0.002
local terms energy: -144.182590
where:
bonds (distance) C4'-P energy: -20.526
bonds (distance) P-C4' energy: -28.776
flat angles C4'-P-C4' energy: -30.398
flat angles P-C4'-P energy: -17.673
tors. eta vs tors. theta energy: -46.810
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: 8, replica: 8
=====================================
Write number: 462
Temperature: 1.250000
Total energy: -538.230522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.230522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.316781 (E_RNA)
where:
Base-Base interactions energy: -397.581
where: short stacking energy: -160.000
Base-Backbone interact. energy: -0.000
local terms energy: -140.735274
where:
bonds (distance) C4'-P energy: -19.820
bonds (distance) P-C4' energy: -17.069
flat angles C4'-P-C4' energy: -31.527
flat angles P-C4'-P energy: -24.274
tors. eta vs tors. theta energy: -48.044
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 462
Temperature: 1.300000
Total energy: -527.306644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.306644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.672011 (E_RNA)
where:
Base-Base interactions energy: -397.865
where: short stacking energy: -156.640
Base-Backbone interact. energy: -0.042
local terms energy: -131.542415
where:
bonds (distance) C4'-P energy: -19.738
bonds (distance) P-C4' energy: -26.264
flat angles C4'-P-C4' energy: -26.250
flat angles P-C4'-P energy: -15.479
tors. eta vs tors. theta energy: -43.811
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.778 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 462
Temperature: 1.350000
Total energy: -504.365475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.365475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.530463 (E_RNA)
where:
Base-Base interactions energy: -375.691
where: short stacking energy: -140.582
Base-Backbone interact. energy: -0.101
local terms energy: -128.747258
where:
bonds (distance) C4'-P energy: -16.365
bonds (distance) P-C4' energy: -26.992
flat angles C4'-P-C4' energy: -28.022
flat angles P-C4'-P energy: -15.366
tors. eta vs tors. theta energy: -42.003
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 463
Temperature: 0.900000
Total energy: -589.379132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.379132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.680847 (E_RNA)
where:
Base-Base interactions energy: -431.454
where: short stacking energy: -172.033
Base-Backbone interact. energy: -0.122
local terms energy: -158.105377
where:
bonds (distance) C4'-P energy: -26.069
bonds (distance) P-C4' energy: -26.215
flat angles C4'-P-C4' energy: -36.471
flat angles P-C4'-P energy: -22.686
tors. eta vs tors. theta energy: -46.664
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 463
Temperature: 0.950000
Total energy: -586.231699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.231699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.609854 (E_RNA)
where:
Base-Base interactions energy: -429.159
where: short stacking energy: -169.009
Base-Backbone interact. energy: -0.320
local terms energy: -157.743600
where:
bonds (distance) C4'-P energy: -27.426
bonds (distance) P-C4' energy: -27.243
flat angles C4'-P-C4' energy: -29.696
flat angles P-C4'-P energy: -24.354
tors. eta vs tors. theta energy: -49.025
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.612 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 463
Temperature: 1.000000
Total energy: -575.716096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.716096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.845230 (E_RNA)
where:
Base-Base interactions energy: -421.386
where: short stacking energy: -168.350
Base-Backbone interact. energy: -0.001
local terms energy: -154.458192
where:
bonds (distance) C4'-P energy: -25.762
bonds (distance) P-C4' energy: -24.276
flat angles C4'-P-C4' energy: -32.893
flat angles P-C4'-P energy: -22.606
tors. eta vs tors. theta energy: -48.920
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 463
Temperature: 1.050000
Total energy: -562.380403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.380403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.933507 (E_RNA)
where:
Base-Base interactions energy: -414.729
where: short stacking energy: -166.356
Base-Backbone interact. energy: -0.045
local terms energy: -148.159444
where:
bonds (distance) C4'-P energy: -27.721
bonds (distance) P-C4' energy: -25.504
flat angles C4'-P-C4' energy: -30.686
flat angles P-C4'-P energy: -17.234
tors. eta vs tors. theta energy: -47.014
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: 5, replica: 1
=====================================
Write number: 463
Temperature: 1.100000
Total energy: -558.316901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.316901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.443276 (E_RNA)
where:
Base-Base interactions energy: -408.196
where: short stacking energy: -157.699
Base-Backbone interact. energy: -0.013
local terms energy: -150.233702
where:
bonds (distance) C4'-P energy: -22.843
bonds (distance) P-C4' energy: -31.433
flat angles C4'-P-C4' energy: -27.462
flat angles P-C4'-P energy: -23.176
tors. eta vs tors. theta energy: -45.320
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 463
Temperature: 1.150000
Total energy: -549.924157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.924157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.015230 (E_RNA)
where:
Base-Base interactions energy: -406.573
where: short stacking energy: -163.827
Base-Backbone interact. energy: -0.809
local terms energy: -142.632654
where:
bonds (distance) C4'-P energy: -22.275
bonds (distance) P-C4' energy: -26.057
flat angles C4'-P-C4' energy: -21.333
flat angles P-C4'-P energy: -24.125
tors. eta vs tors. theta energy: -48.843
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 463
Temperature: 1.200000
Total energy: -550.621013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.621013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.867362 (E_RNA)
where:
Base-Base interactions energy: -394.712
where: short stacking energy: -158.087
Base-Backbone interact. energy: -0.001
local terms energy: -156.153678
where:
bonds (distance) C4'-P energy: -24.700
bonds (distance) P-C4' energy: -30.932
flat angles C4'-P-C4' energy: -30.432
flat angles P-C4'-P energy: -25.304
tors. eta vs tors. theta energy: -44.786
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: 3
=====================================
Write number: 463
Temperature: 1.250000
Total energy: -535.813821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.813821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.199956 (E_RNA)
where:
Base-Base interactions energy: -399.123
where: short stacking energy: -159.563
Base-Backbone interact. energy: 1.254
local terms energy: -138.331486
where:
bonds (distance) C4'-P energy: -28.815
bonds (distance) P-C4' energy: -18.694
flat angles C4'-P-C4' energy: -28.699
flat angles P-C4'-P energy: -17.931
tors. eta vs tors. theta energy: -44.192
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: 9, replica: 8
=====================================
Write number: 463
Temperature: 1.300000
Total energy: -537.514429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.514429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.675919 (E_RNA)
where:
Base-Base interactions energy: -390.104
where: short stacking energy: -154.093
Base-Backbone interact. energy: -0.095
local terms energy: -147.815885
where:
bonds (distance) C4'-P energy: -28.883
bonds (distance) P-C4' energy: -29.460
flat angles C4'-P-C4' energy: -29.247
flat angles P-C4'-P energy: -17.767
tors. eta vs tors. theta energy: -42.458
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 463
Temperature: 1.350000
Total energy: -506.876415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.876415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.320198 (E_RNA)
where:
Base-Base interactions energy: -367.497
where: short stacking energy: -146.613
Base-Backbone interact. energy: -0.003
local terms energy: -144.526519
where:
bonds (distance) C4'-P energy: -27.914
bonds (distance) P-C4' energy: -31.444
flat angles C4'-P-C4' energy: -25.299
flat angles P-C4'-P energy: -17.313
tors. eta vs tors. theta energy: -42.558
Dist. restrs. and SS energy: 0.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.706 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 464
Temperature: 0.900000
Total energy: -592.374128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.374128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.597859 (E_RNA)
where:
Base-Base interactions energy: -437.233
where: short stacking energy: -171.825
Base-Backbone interact. energy: -0.001
local terms energy: -155.886724
where:
bonds (distance) C4'-P energy: -27.873
bonds (distance) P-C4' energy: -25.175
flat angles C4'-P-C4' energy: -27.979
flat angles P-C4'-P energy: -25.855
tors. eta vs tors. theta energy: -49.005
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 464
Temperature: 0.950000
Total energy: -584.807603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.807603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.994336 (E_RNA)
where:
Base-Base interactions energy: -424.208
where: short stacking energy: -166.757
Base-Backbone interact. energy: -0.010
local terms energy: -160.776482
where:
bonds (distance) C4'-P energy: -21.211
bonds (distance) P-C4' energy: -30.760
flat angles C4'-P-C4' energy: -33.879
flat angles P-C4'-P energy: -27.731
tors. eta vs tors. theta energy: -47.196
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: 3, replica: 5
=====================================
Write number: 464
Temperature: 1.000000
Total energy: -565.133825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.133825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.475993 (E_RNA)
where:
Base-Base interactions energy: -408.176
where: short stacking energy: -162.234
Base-Backbone interact. energy: -0.004
local terms energy: -157.296151
where:
bonds (distance) C4'-P energy: -29.244
bonds (distance) P-C4' energy: -29.393
flat angles C4'-P-C4' energy: -30.727
flat angles P-C4'-P energy: -20.905
tors. eta vs tors. theta energy: -47.026
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: 4, replica: 9
=====================================
Write number: 464
Temperature: 1.050000
Total energy: -563.685083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.685083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.950480 (E_RNA)
where:
Base-Base interactions energy: -411.785
where: short stacking energy: -157.949
Base-Backbone interact. energy: -0.034
local terms energy: -152.131471
where:
bonds (distance) C4'-P energy: -21.743
bonds (distance) P-C4' energy: -30.594
flat angles C4'-P-C4' energy: -32.945
flat angles P-C4'-P energy: -18.702
tors. eta vs tors. theta energy: -48.147
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 464
Temperature: 1.100000
Total energy: -560.682388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.682388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.999128 (E_RNA)
where:
Base-Base interactions energy: -412.233
where: short stacking energy: -164.092
Base-Backbone interact. energy: -0.568
local terms energy: -148.198304
where:
bonds (distance) C4'-P energy: -21.771
bonds (distance) P-C4' energy: -22.652
flat angles C4'-P-C4' energy: -31.548
flat angles P-C4'-P energy: -24.383
tors. eta vs tors. theta energy: -47.843
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: 1
=====================================
Write number: 464
Temperature: 1.150000
Total energy: -542.448546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.448546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.989274 (E_RNA)
where:
Base-Base interactions energy: -392.122
where: short stacking energy: -147.137
Base-Backbone interact. energy: -0.010
local terms energy: -151.571788
where:
bonds (distance) C4'-P energy: -25.480
bonds (distance) P-C4' energy: -29.879
flat angles C4'-P-C4' energy: -29.318
flat angles P-C4'-P energy: -22.889
tors. eta vs tors. theta energy: -44.005
Dist. restrs. and SS energy: 0.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.715 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 464
Temperature: 1.200000
Total energy: -534.662097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.662097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.376378 (E_RNA)
where:
Base-Base interactions energy: -389.316
where: short stacking energy: -153.858
Base-Backbone interact. energy: -0.830
local terms energy: -145.230750
where:
bonds (distance) C4'-P energy: -24.901
bonds (distance) P-C4' energy: -26.188
flat angles C4'-P-C4' energy: -30.720
flat angles P-C4'-P energy: -19.337
tors. eta vs tors. theta energy: -44.085
Dist. restrs. and SS energy: 0.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 464
Temperature: 1.250000
Total energy: -539.915376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.915376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.242182 (E_RNA)
where:
Base-Base interactions energy: -393.957
where: short stacking energy: -155.922
Base-Backbone interact. energy: -0.160
local terms energy: -146.125199
where:
bonds (distance) C4'-P energy: -26.460
bonds (distance) P-C4' energy: -24.398
flat angles C4'-P-C4' energy: -29.918
flat angles P-C4'-P energy: -19.715
tors. eta vs tors. theta energy: -45.635
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 464
Temperature: 1.300000
Total energy: -533.902045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.902045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.095039 (E_RNA)
where:
Base-Base interactions energy: -393.212
where: short stacking energy: -160.068
Base-Backbone interact. energy: -0.003
local terms energy: -140.880372
where:
bonds (distance) C4'-P energy: -15.744
bonds (distance) P-C4' energy: -27.641
flat angles C4'-P-C4' energy: -29.215
flat angles P-C4'-P energy: -22.879
tors. eta vs tors. theta energy: -45.402
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: 10, replica: 10
=====================================
Write number: 464
Temperature: 1.350000
Total energy: -490.874130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.874130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.525246 (E_RNA)
where:
Base-Base interactions energy: -368.791
where: short stacking energy: -146.996
Base-Backbone interact. energy: 0.158
local terms energy: -122.892431
where:
bonds (distance) C4'-P energy: -20.615
bonds (distance) P-C4' energy: -18.208
flat angles C4'-P-C4' energy: -28.423
flat angles P-C4'-P energy: -13.048
tors. eta vs tors. theta energy: -42.598
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: 465
Temperature: 0.900000
Total energy: -584.151522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.151522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.375763 (E_RNA)
where:
Base-Base interactions energy: -422.452
where: short stacking energy: -173.934
Base-Backbone interact. energy: -0.128
local terms energy: -163.991057
where:
bonds (distance) C4'-P energy: -25.473
bonds (distance) P-C4' energy: -30.986
flat angles C4'-P-C4' energy: -32.957
flat angles P-C4'-P energy: -25.355
tors. eta vs tors. theta energy: -49.219
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.196 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 465
Temperature: 0.950000
Total energy: -577.798740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.798740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.095121 (E_RNA)
where:
Base-Base interactions energy: -419.795
where: short stacking energy: -165.752
Base-Backbone interact. energy: -0.004
local terms energy: -158.500376
where:
bonds (distance) C4'-P energy: -28.186
bonds (distance) P-C4' energy: -26.847
flat angles C4'-P-C4' energy: -32.464
flat angles P-C4'-P energy: -23.753
tors. eta vs tors. theta energy: -47.250
Dist. restrs. and SS energy: 0.296 (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: 7
=====================================
Write number: 465
Temperature: 1.000000
Total energy: -576.204554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.204554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.479006 (E_RNA)
where:
Base-Base interactions energy: -416.032
where: short stacking energy: -167.788
Base-Backbone interact. energy: -0.241
local terms energy: -160.206578
where:
bonds (distance) C4'-P energy: -26.600
bonds (distance) P-C4' energy: -26.303
flat angles C4'-P-C4' energy: -34.166
flat angles P-C4'-P energy: -26.570
tors. eta vs tors. theta energy: -46.567
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 465
Temperature: 1.050000
Total energy: -570.248158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.248158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.643683 (E_RNA)
where:
Base-Base interactions energy: -423.020
where: short stacking energy: -168.730
Base-Backbone interact. energy: -0.001
local terms energy: -149.047706
where:
bonds (distance) C4'-P energy: -26.180
bonds (distance) P-C4' energy: -25.805
flat angles C4'-P-C4' energy: -26.506
flat angles P-C4'-P energy: -22.313
tors. eta vs tors. theta energy: -48.243
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.425 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 465
Temperature: 1.100000
Total energy: -569.575196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.575196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.690633 (E_RNA)
where:
Base-Base interactions energy: -417.106
where: short stacking energy: -163.122
Base-Backbone interact. energy: -0.006
local terms energy: -152.578642
where:
bonds (distance) C4'-P energy: -22.849
bonds (distance) P-C4' energy: -29.235
flat angles C4'-P-C4' energy: -30.056
flat angles P-C4'-P energy: -22.425
tors. eta vs tors. theta energy: -48.014
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 465
Temperature: 1.150000
Total energy: -541.668943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.668943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.877532 (E_RNA)
where:
Base-Base interactions energy: -397.941
where: short stacking energy: -156.216
Base-Backbone interact. energy: -0.002
local terms energy: -143.934082
where:
bonds (distance) C4'-P energy: -26.756
bonds (distance) P-C4' energy: -22.312
flat angles C4'-P-C4' energy: -30.063
flat angles P-C4'-P energy: -20.163
tors. eta vs tors. theta energy: -44.640
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: 7, replica: 1
=====================================
Write number: 465
Temperature: 1.200000
Total energy: -537.508836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.508836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.856981 (E_RNA)
where:
Base-Base interactions energy: -396.217
where: short stacking energy: -153.374
Base-Backbone interact. energy: -0.443
local terms energy: -141.196871
where:
bonds (distance) C4'-P energy: -14.279
bonds (distance) P-C4' energy: -25.831
flat angles C4'-P-C4' energy: -31.476
flat angles P-C4'-P energy: -24.825
tors. eta vs tors. theta energy: -44.786
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 465
Temperature: 1.250000
Total energy: -539.666682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.666682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.050111 (E_RNA)
where:
Base-Base interactions energy: -391.449
where: short stacking energy: -155.922
Base-Backbone interact. energy: -0.221
local terms energy: -149.379777
where:
bonds (distance) C4'-P energy: -25.309
bonds (distance) P-C4' energy: -27.201
flat angles C4'-P-C4' energy: -32.086
flat angles P-C4'-P energy: -20.555
tors. eta vs tors. theta energy: -44.229
Dist. restrs. and SS energy: 1.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 465
Temperature: 1.300000
Total energy: -535.340988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.340988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.651736 (E_RNA)
where:
Base-Base interactions energy: -402.227
where: short stacking energy: -156.818
Base-Backbone interact. energy: -0.518
local terms energy: -132.906931
where:
bonds (distance) C4'-P energy: -17.342
bonds (distance) P-C4' energy: -22.594
flat angles C4'-P-C4' energy: -27.704
flat angles P-C4'-P energy: -20.456
tors. eta vs tors. theta energy: -44.811
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: 10, replica: 10
=====================================
Write number: 465
Temperature: 1.350000
Total energy: -501.772960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.772960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.073547 (E_RNA)
where:
Base-Base interactions energy: -377.056
where: short stacking energy: -143.729
Base-Backbone interact. energy: -0.370
local terms energy: -124.647423
where:
bonds (distance) C4'-P energy: -13.258
bonds (distance) P-C4' energy: -21.773
flat angles C4'-P-C4' energy: -27.459
flat angles P-C4'-P energy: -19.334
tors. eta vs tors. theta energy: -42.824
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: 1, replica: 2
=====================================
Write number: 466
Temperature: 0.900000
Total energy: -587.292503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.292503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.509835 (E_RNA)
where:
Base-Base interactions energy: -419.370
where: short stacking energy: -166.900
Base-Backbone interact. energy: -0.159
local terms energy: -167.980105
where:
bonds (distance) C4'-P energy: -28.276
bonds (distance) P-C4' energy: -33.013
flat angles C4'-P-C4' energy: -33.070
flat angles P-C4'-P energy: -24.257
tors. eta vs tors. theta energy: -49.364
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: 5
=====================================
Write number: 466
Temperature: 0.950000
Total energy: -577.958805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.958805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.234846 (E_RNA)
where:
Base-Base interactions energy: -420.970
where: short stacking energy: -164.809
Base-Backbone interact. energy: -0.013
local terms energy: -157.252112
where:
bonds (distance) C4'-P energy: -26.103
bonds (distance) P-C4' energy: -34.531
flat angles C4'-P-C4' energy: -28.204
flat angles P-C4'-P energy: -22.018
tors. eta vs tors. theta energy: -46.396
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 466
Temperature: 1.000000
Total energy: -582.891225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.891225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.949217 (E_RNA)
where:
Base-Base interactions energy: -427.209
where: short stacking energy: -169.569
Base-Backbone interact. energy: -0.001
local terms energy: -155.739001
where:
bonds (distance) C4'-P energy: -27.161
bonds (distance) P-C4' energy: -27.268
flat angles C4'-P-C4' energy: -28.953
flat angles P-C4'-P energy: -24.033
tors. eta vs tors. theta energy: -48.323
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: 466
Temperature: 1.050000
Total energy: -567.857842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.857842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.069920 (E_RNA)
where:
Base-Base interactions energy: -414.221
where: short stacking energy: -167.219
Base-Backbone interact. energy: -0.047
local terms energy: -153.801832
where:
bonds (distance) C4'-P energy: -22.934
bonds (distance) P-C4' energy: -26.274
flat angles C4'-P-C4' energy: -31.117
flat angles P-C4'-P energy: -23.393
tors. eta vs tors. theta energy: -50.083
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 466
Temperature: 1.100000
Total energy: -567.194190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.194190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.500304 (E_RNA)
where:
Base-Base interactions energy: -419.276
where: short stacking energy: -167.021
Base-Backbone interact. energy: -0.001
local terms energy: -148.222960
where:
bonds (distance) C4'-P energy: -22.276
bonds (distance) P-C4' energy: -33.232
flat angles C4'-P-C4' energy: -28.690
flat angles P-C4'-P energy: -15.293
tors. eta vs tors. theta energy: -48.732
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: 6, replica: 9
=====================================
Write number: 466
Temperature: 1.150000
Total energy: -543.838756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.838756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.250646 (E_RNA)
where:
Base-Base interactions energy: -405.750
where: short stacking energy: -160.050
Base-Backbone interact. energy: -0.091
local terms energy: -138.409892
where:
bonds (distance) C4'-P energy: -18.234
bonds (distance) P-C4' energy: -22.994
flat angles C4'-P-C4' energy: -31.029
flat angles P-C4'-P energy: -19.387
tors. eta vs tors. theta energy: -46.765
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: 8
=====================================
Write number: 466
Temperature: 1.200000
Total energy: -554.991463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.991463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.339663 (E_RNA)
where:
Base-Base interactions energy: -409.193
where: short stacking energy: -169.651
Base-Backbone interact. energy: -0.253
local terms energy: -146.023140
where:
bonds (distance) C4'-P energy: -22.002
bonds (distance) P-C4' energy: -22.834
flat angles C4'-P-C4' energy: -32.071
flat angles P-C4'-P energy: -20.967
tors. eta vs tors. theta energy: -48.150
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 466
Temperature: 1.250000
Total energy: -553.565482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.565482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.862620 (E_RNA)
where:
Base-Base interactions energy: -405.394
where: short stacking energy: -152.932
Base-Backbone interact. energy: -0.415
local terms energy: -148.054283
where:
bonds (distance) C4'-P energy: -27.698
bonds (distance) P-C4' energy: -22.767
flat angles C4'-P-C4' energy: -29.158
flat angles P-C4'-P energy: -24.980
tors. eta vs tors. theta energy: -43.452
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: 3
=====================================
Write number: 466
Temperature: 1.300000
Total energy: -531.093458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.093458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.457600 (E_RNA)
where:
Base-Base interactions energy: -389.510
where: short stacking energy: -147.549
Base-Backbone interact. energy: -0.240
local terms energy: -141.708201
where:
bonds (distance) C4'-P energy: -17.225
bonds (distance) P-C4' energy: -26.811
flat angles C4'-P-C4' energy: -29.243
flat angles P-C4'-P energy: -23.191
tors. eta vs tors. theta energy: -45.239
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: 10, replica: 10
=====================================
Write number: 466
Temperature: 1.350000
Total energy: -490.502635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.502635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.281220 (E_RNA)
where:
Base-Base interactions energy: -375.484
where: short stacking energy: -144.277
Base-Backbone interact. energy: -0.150
local terms energy: -115.647251
where:
bonds (distance) C4'-P energy: -13.839
bonds (distance) P-C4' energy: -22.700
flat angles C4'-P-C4' energy: -24.136
flat angles P-C4'-P energy: -18.351
tors. eta vs tors. theta energy: -36.621
Dist. restrs. and SS energy: 0.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 467
Temperature: 0.900000
Total energy: -583.747581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.747581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.886863 (E_RNA)
where:
Base-Base interactions energy: -427.727
where: short stacking energy: -168.662
Base-Backbone interact. energy: -0.015
local terms energy: -156.145373
where:
bonds (distance) C4'-P energy: -29.474
bonds (distance) P-C4' energy: -24.231
flat angles C4'-P-C4' energy: -31.060
flat angles P-C4'-P energy: -21.241
tors. eta vs tors. theta energy: -50.140
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 467
Temperature: 0.950000
Total energy: -582.311442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.311442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.544520 (E_RNA)
where:
Base-Base interactions energy: -421.613
where: short stacking energy: -169.097
Base-Backbone interact. energy: -0.001
local terms energy: -161.288305
where:
bonds (distance) C4'-P energy: -30.429
bonds (distance) P-C4' energy: -28.754
flat angles C4'-P-C4' energy: -27.886
flat angles P-C4'-P energy: -24.365
tors. eta vs tors. theta energy: -49.853
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 467
Temperature: 1.000000
Total energy: -563.124457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.124457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.153439 (E_RNA)
where:
Base-Base interactions energy: -414.358
where: short stacking energy: -160.858
Base-Backbone interact. energy: -0.058
local terms energy: -148.737718
where:
bonds (distance) C4'-P energy: -25.551
bonds (distance) P-C4' energy: -24.287
flat angles C4'-P-C4' energy: -30.939
flat angles P-C4'-P energy: -22.869
tors. eta vs tors. theta energy: -45.093
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: 4, replica: 6
=====================================
Write number: 467
Temperature: 1.050000
Total energy: -558.534649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.534649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.594886 (E_RNA)
where:
Base-Base interactions energy: -410.873
where: short stacking energy: -155.246
Base-Backbone interact. energy: -0.003
local terms energy: -147.718652
where:
bonds (distance) C4'-P energy: -22.724
bonds (distance) P-C4' energy: -26.321
flat angles C4'-P-C4' energy: -31.947
flat angles P-C4'-P energy: -21.450
tors. eta vs tors. theta energy: -45.277
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: 5, replica: 4
=====================================
Write number: 467
Temperature: 1.100000
Total energy: -565.353272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.353272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.438180 (E_RNA)
where:
Base-Base interactions energy: -416.768
where: short stacking energy: -163.093
Base-Backbone interact. energy: -0.001
local terms energy: -148.668631
where:
bonds (distance) C4'-P energy: -24.037
bonds (distance) P-C4' energy: -28.566
flat angles C4'-P-C4' energy: -30.202
flat angles P-C4'-P energy: -17.238
tors. eta vs tors. theta energy: -48.626
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: 467
Temperature: 1.150000
Total energy: -562.214525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.214525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.627636 (E_RNA)
where:
Base-Base interactions energy: -404.512
where: short stacking energy: -164.184
Base-Backbone interact. energy: -0.240
local terms energy: -157.875778
where:
bonds (distance) C4'-P energy: -28.901
bonds (distance) P-C4' energy: -23.287
flat angles C4'-P-C4' energy: -30.468
flat angles P-C4'-P energy: -23.909
tors. eta vs tors. theta energy: -51.310
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: 9
=====================================
Write number: 467
Temperature: 1.200000
Total energy: -535.573414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.573414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.862798 (E_RNA)
where:
Base-Base interactions energy: -384.615
where: short stacking energy: -152.207
Base-Backbone interact. energy: -0.076
local terms energy: -151.172129
where:
bonds (distance) C4'-P energy: -30.438
bonds (distance) P-C4' energy: -25.569
flat angles C4'-P-C4' energy: -28.063
flat angles P-C4'-P energy: -22.702
tors. eta vs tors. theta energy: -44.401
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 467
Temperature: 1.250000
Total energy: -529.494935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.494935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.280733 (E_RNA)
where:
Base-Base interactions energy: -379.686
where: short stacking energy: -148.279
Base-Backbone interact. energy: -1.233
local terms energy: -149.361058
where:
bonds (distance) C4'-P energy: -25.152
bonds (distance) P-C4' energy: -26.113
flat angles C4'-P-C4' energy: -32.240
flat angles P-C4'-P energy: -24.492
tors. eta vs tors. theta energy: -41.364
Dist. restrs. and SS energy: 0.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 467
Temperature: 1.300000
Total energy: -522.704395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.704395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.980560 (E_RNA)
where:
Base-Base interactions energy: -389.698
where: short stacking energy: -155.133
Base-Backbone interact. energy: -0.001
local terms energy: -133.281382
where:
bonds (distance) C4'-P energy: -15.989
bonds (distance) P-C4' energy: -24.121
flat angles C4'-P-C4' energy: -31.215
flat angles P-C4'-P energy: -14.639
tors. eta vs tors. theta energy: -47.317
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 467
Temperature: 1.350000
Total energy: -485.004679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.004679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.166479 (E_RNA)
where:
Base-Base interactions energy: -358.219
where: short stacking energy: -141.174
Base-Backbone interact. energy: -1.103
local terms energy: -127.843685
where:
bonds (distance) C4'-P energy: -20.220
bonds (distance) P-C4' energy: -17.596
flat angles C4'-P-C4' energy: -30.303
flat angles P-C4'-P energy: -16.604
tors. eta vs tors. theta energy: -43.121
Dist. restrs. and SS energy: 2.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 468
Temperature: 0.900000
Total energy: -585.217067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.217067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.575383 (E_RNA)
where:
Base-Base interactions energy: -421.302
where: short stacking energy: -171.773
Base-Backbone interact. energy: -0.003
local terms energy: -164.269862
where:
bonds (distance) C4'-P energy: -28.990
bonds (distance) P-C4' energy: -28.907
flat angles C4'-P-C4' energy: -33.107
flat angles P-C4'-P energy: -22.853
tors. eta vs tors. theta energy: -50.413
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 468
Temperature: 0.950000
Total energy: -579.919190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.919190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.039066 (E_RNA)
where:
Base-Base interactions energy: -435.414
where: short stacking energy: -172.392
Base-Backbone interact. energy: -0.006
local terms energy: -144.791725
where:
bonds (distance) C4'-P energy: -22.677
bonds (distance) P-C4' energy: -25.194
flat angles C4'-P-C4' energy: -30.519
flat angles P-C4'-P energy: -16.639
tors. eta vs tors. theta energy: -49.763
Dist. restrs. and SS energy: 0.120 (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: 6
=====================================
Write number: 468
Temperature: 1.000000
Total energy: -560.971430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.971430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.626242 (E_RNA)
where:
Base-Base interactions energy: -411.778
where: short stacking energy: -171.599
Base-Backbone interact. energy: -0.047
local terms energy: -149.801108
where:
bonds (distance) C4'-P energy: -24.311
bonds (distance) P-C4' energy: -24.597
flat angles C4'-P-C4' energy: -30.288
flat angles P-C4'-P energy: -22.230
tors. eta vs tors. theta energy: -48.375
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: 4, replica: 5
=====================================
Write number: 468
Temperature: 1.050000
Total energy: -565.277431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.277431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.524635 (E_RNA)
where:
Base-Base interactions energy: -414.916
where: short stacking energy: -165.893
Base-Backbone interact. energy: -0.012
local terms energy: -150.596560
where:
bonds (distance) C4'-P energy: -24.886
bonds (distance) P-C4' energy: -27.219
flat angles C4'-P-C4' energy: -31.228
flat angles P-C4'-P energy: -17.915
tors. eta vs tors. theta energy: -49.349
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: 4
=====================================
Write number: 468
Temperature: 1.100000
Total energy: -573.279214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.279214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.766277 (E_RNA)
where:
Base-Base interactions energy: -415.795
where: short stacking energy: -168.418
Base-Backbone interact. energy: -0.002
local terms energy: -157.968667
where:
bonds (distance) C4'-P energy: -26.598
bonds (distance) P-C4' energy: -29.867
flat angles C4'-P-C4' energy: -30.173
flat angles P-C4'-P energy: -22.812
tors. eta vs tors. theta energy: -48.519
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: 8
=====================================
Write number: 468
Temperature: 1.150000
Total energy: -559.095935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.095935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.535125 (E_RNA)
where:
Base-Base interactions energy: -405.347
where: short stacking energy: -155.855
Base-Backbone interact. energy: -0.004
local terms energy: -154.184714
where:
bonds (distance) C4'-P energy: -28.404
bonds (distance) P-C4' energy: -29.415
flat angles C4'-P-C4' energy: -28.281
flat angles P-C4'-P energy: -21.434
tors. eta vs tors. theta energy: -46.651
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: 1
=====================================
Write number: 468
Temperature: 1.200000
Total energy: -540.000714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.000714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.292512 (E_RNA)
where:
Base-Base interactions energy: -396.693
where: short stacking energy: -159.873
Base-Backbone interact. energy: -0.015
local terms energy: -143.584624
where:
bonds (distance) C4'-P energy: -16.552
bonds (distance) P-C4' energy: -28.133
flat angles C4'-P-C4' energy: -28.154
flat angles P-C4'-P energy: -24.547
tors. eta vs tors. theta energy: -46.199
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: 9
=====================================
Write number: 468
Temperature: 1.250000
Total energy: -532.107632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.107632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.393630 (E_RNA)
where:
Base-Base interactions energy: -404.146
where: short stacking energy: -155.507
Base-Backbone interact. energy: -0.067
local terms energy: -128.180668
where:
bonds (distance) C4'-P energy: -21.006
bonds (distance) P-C4' energy: -22.749
flat angles C4'-P-C4' energy: -26.882
flat angles P-C4'-P energy: -15.635
tors. eta vs tors. theta energy: -41.909
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 468
Temperature: 1.300000
Total energy: -526.383191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.383191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.062642 (E_RNA)
where:
Base-Base interactions energy: -393.480
where: short stacking energy: -155.788
Base-Backbone interact. energy: -0.008
local terms energy: -133.575178
where:
bonds (distance) C4'-P energy: -20.383
bonds (distance) P-C4' energy: -20.271
flat angles C4'-P-C4' energy: -25.283
flat angles P-C4'-P energy: -18.862
tors. eta vs tors. theta energy: -48.776
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: 10
=====================================
Write number: 468
Temperature: 1.350000
Total energy: -489.653709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.653709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.922329 (E_RNA)
where:
Base-Base interactions energy: -367.917
where: short stacking energy: -138.345
Base-Backbone interact. energy: 0.924
local terms energy: -122.928584
where:
bonds (distance) C4'-P energy: -19.181
bonds (distance) P-C4' energy: -19.356
flat angles C4'-P-C4' energy: -29.848
flat angles P-C4'-P energy: -14.415
tors. eta vs tors. theta energy: -40.129
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: 1, replica: 7
=====================================
Write number: 469
Temperature: 0.900000
Total energy: -593.758531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.758531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.289118 (E_RNA)
where:
Base-Base interactions energy: -430.921
where: short stacking energy: -174.184
Base-Backbone interact. energy: -0.001
local terms energy: -163.897501
where:
bonds (distance) C4'-P energy: -26.617
bonds (distance) P-C4' energy: -28.583
flat angles C4'-P-C4' energy: -31.708
flat angles P-C4'-P energy: -27.530
tors. eta vs tors. theta energy: -49.460
Dist. restrs. and SS energy: 0.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 469
Temperature: 0.950000
Total energy: -567.811443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.811443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.922475 (E_RNA)
where:
Base-Base interactions energy: -412.145
where: short stacking energy: -161.214
Base-Backbone interact. energy: -0.048
local terms energy: -156.293440
where:
bonds (distance) C4'-P energy: -25.869
bonds (distance) P-C4' energy: -28.164
flat angles C4'-P-C4' energy: -32.948
flat angles P-C4'-P energy: -21.146
tors. eta vs tors. theta energy: -48.167
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 469
Temperature: 1.000000
Total energy: -586.844163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.844163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.278999 (E_RNA)
where:
Base-Base interactions energy: -424.035
where: short stacking energy: -171.683
Base-Backbone interact. energy: -0.001
local terms energy: -163.243653
where:
bonds (distance) C4'-P energy: -27.418
bonds (distance) P-C4' energy: -30.397
flat angles C4'-P-C4' energy: -32.433
flat angles P-C4'-P energy: -22.179
tors. eta vs tors. theta energy: -50.817
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: 4
=====================================
Write number: 469
Temperature: 1.050000
Total energy: -556.202927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.202927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.586971 (E_RNA)
where:
Base-Base interactions energy: -406.110
where: short stacking energy: -160.595
Base-Backbone interact. energy: -0.000
local terms energy: -150.476305
where:
bonds (distance) C4'-P energy: -25.608
bonds (distance) P-C4' energy: -22.759
flat angles C4'-P-C4' energy: -30.775
flat angles P-C4'-P energy: -23.438
tors. eta vs tors. theta energy: -47.897
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: 5
=====================================
Write number: 469
Temperature: 1.100000
Total energy: -551.873521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.873521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.206931 (E_RNA)
where:
Base-Base interactions energy: -403.966
where: short stacking energy: -157.792
Base-Backbone interact. energy: -0.007
local terms energy: -148.234001
where:
bonds (distance) C4'-P energy: -17.983
bonds (distance) P-C4' energy: -29.119
flat angles C4'-P-C4' energy: -31.625
flat angles P-C4'-P energy: -23.318
tors. eta vs tors. theta energy: -46.189
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 469
Temperature: 1.150000
Total energy: -547.822582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.822582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.151344 (E_RNA)
where:
Base-Base interactions energy: -403.142
where: short stacking energy: -165.584
Base-Backbone interact. energy: -0.452
local terms energy: -144.558020
where:
bonds (distance) C4'-P energy: -26.786
bonds (distance) P-C4' energy: -24.991
flat angles C4'-P-C4' energy: -26.386
flat angles P-C4'-P energy: -19.117
tors. eta vs tors. theta energy: -47.278
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: 469
Temperature: 1.200000
Total energy: -554.936002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.936002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.379179 (E_RNA)
where:
Base-Base interactions energy: -401.333
where: short stacking energy: -158.520
Base-Backbone interact. energy: -0.004
local terms energy: -154.042200
where:
bonds (distance) C4'-P energy: -21.784
bonds (distance) P-C4' energy: -28.005
flat angles C4'-P-C4' energy: -31.201
flat angles P-C4'-P energy: -24.202
tors. eta vs tors. theta energy: -48.851
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: 3
=====================================
Write number: 469
Temperature: 1.250000
Total energy: -537.339480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.339480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.477851 (E_RNA)
where:
Base-Base interactions energy: -395.549
where: short stacking energy: -153.160
Base-Backbone interact. energy: -0.001
local terms energy: -141.927354
where:
bonds (distance) C4'-P energy: -16.031
bonds (distance) P-C4' energy: -27.001
flat angles C4'-P-C4' energy: -32.133
flat angles P-C4'-P energy: -21.193
tors. eta vs tors. theta energy: -45.570
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 469
Temperature: 1.300000
Total energy: -539.755954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.755954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.145524 (E_RNA)
where:
Base-Base interactions energy: -387.657
where: short stacking energy: -149.998
Base-Backbone interact. energy: -0.130
local terms energy: -153.121565
where:
bonds (distance) C4'-P energy: -26.597
bonds (distance) P-C4' energy: -26.048
flat angles C4'-P-C4' energy: -30.941
flat angles P-C4'-P energy: -21.080
tors. eta vs tors. theta energy: -48.456
Dist. restrs. and SS energy: 0.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.764 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 469
Temperature: 1.350000
Total energy: -508.750383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.750383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.026036 (E_RNA)
where:
Base-Base interactions energy: -382.630
where: short stacking energy: -148.921
Base-Backbone interact. energy: -0.021
local terms energy: -126.374562
where:
bonds (distance) C4'-P energy: -19.162
bonds (distance) P-C4' energy: -20.538
flat angles C4'-P-C4' energy: -25.787
flat angles P-C4'-P energy: -17.666
tors. eta vs tors. theta energy: -43.222
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: 1, replica: 7
=====================================
Write number: 470
Temperature: 0.900000
Total energy: -593.462630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.462630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.692264 (E_RNA)
where:
Base-Base interactions energy: -426.364
where: short stacking energy: -170.911
Base-Backbone interact. energy: -0.130
local terms energy: -167.643996
where:
bonds (distance) C4'-P energy: -30.811
bonds (distance) P-C4' energy: -29.074
flat angles C4'-P-C4' energy: -33.978
flat angles P-C4'-P energy: -24.168
tors. eta vs tors. theta energy: -49.613
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 470
Temperature: 0.950000
Total energy: -577.315871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.315871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.737397 (E_RNA)
where:
Base-Base interactions energy: -426.105
where: short stacking energy: -174.321
Base-Backbone interact. energy: -0.122
local terms energy: -151.977052
where:
bonds (distance) C4'-P energy: -23.308
bonds (distance) P-C4' energy: -27.752
flat angles C4'-P-C4' energy: -32.768
flat angles P-C4'-P energy: -20.138
tors. eta vs tors. theta energy: -48.011
Dist. restrs. and SS energy: 0.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 470
Temperature: 1.000000
Total energy: -584.722446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.722446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.836782 (E_RNA)
where:
Base-Base interactions energy: -420.735
where: short stacking energy: -171.720
Base-Backbone interact. energy: -0.001
local terms energy: -164.100872
where:
bonds (distance) C4'-P energy: -26.198
bonds (distance) P-C4' energy: -33.082
flat angles C4'-P-C4' energy: -30.419
flat angles P-C4'-P energy: -24.966
tors. eta vs tors. theta energy: -49.437
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: 4
=====================================
Write number: 470
Temperature: 1.050000
Total energy: -568.224834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.224834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.406497 (E_RNA)
where:
Base-Base interactions energy: -413.007
where: short stacking energy: -167.898
Base-Backbone interact. energy: -0.199
local terms energy: -155.200311
where:
bonds (distance) C4'-P energy: -28.115
bonds (distance) P-C4' energy: -26.333
flat angles C4'-P-C4' energy: -32.541
flat angles P-C4'-P energy: -19.710
tors. eta vs tors. theta energy: -48.501
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 470
Temperature: 1.100000
Total energy: -550.120558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.120558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.322250 (E_RNA)
where:
Base-Base interactions energy: -407.378
where: short stacking energy: -157.953
Base-Backbone interact. energy: 0.528
local terms energy: -143.472746
where:
bonds (distance) C4'-P energy: -20.100
bonds (distance) P-C4' energy: -26.178
flat angles C4'-P-C4' energy: -32.651
flat angles P-C4'-P energy: -22.624
tors. eta vs tors. theta energy: -41.919
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: 6, replica: 5
=====================================
Write number: 470
Temperature: 1.150000
Total energy: -556.175393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.175393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.489841 (E_RNA)
where:
Base-Base interactions energy: -405.821
where: short stacking energy: -158.278
Base-Backbone interact. energy: -0.008
local terms energy: -150.661296
where:
bonds (distance) C4'-P energy: -23.779
bonds (distance) P-C4' energy: -23.119
flat angles C4'-P-C4' energy: -31.935
flat angles P-C4'-P energy: -25.720
tors. eta vs tors. theta energy: -46.109
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 470
Temperature: 1.200000
Total energy: -532.443398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.443398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.963223 (E_RNA)
where:
Base-Base interactions energy: -391.319
where: short stacking energy: -150.990
Base-Backbone interact. energy: -0.593
local terms energy: -141.050876
where:
bonds (distance) C4'-P energy: -21.652
bonds (distance) P-C4' energy: -22.423
flat angles C4'-P-C4' energy: -27.104
flat angles P-C4'-P energy: -24.667
tors. eta vs tors. theta energy: -45.205
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: 8
=====================================
Write number: 470
Temperature: 1.250000
Total energy: -539.135172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.135172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.550921 (E_RNA)
where:
Base-Base interactions energy: -393.537
where: short stacking energy: -161.885
Base-Backbone interact. energy: -0.001
local terms energy: -146.185357
where:
bonds (distance) C4'-P energy: -20.590
bonds (distance) P-C4' energy: -25.517
flat angles C4'-P-C4' energy: -31.315
flat angles P-C4'-P energy: -21.674
tors. eta vs tors. theta energy: -47.089
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 470
Temperature: 1.300000
Total energy: -529.356200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.356200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.839474 (E_RNA)
where:
Base-Base interactions energy: -389.823
where: short stacking energy: -155.385
Base-Backbone interact. energy: -0.006
local terms energy: -140.654606
where:
bonds (distance) C4'-P energy: -22.351
bonds (distance) P-C4' energy: -26.393
flat angles C4'-P-C4' energy: -27.063
flat angles P-C4'-P energy: -18.903
tors. eta vs tors. theta energy: -45.944
Dist. restrs. and SS energy: 0.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 470
Temperature: 1.350000
Total energy: -515.706837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.706837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.255050 (E_RNA)
where:
Base-Base interactions energy: -381.716
where: short stacking energy: -147.280
Base-Backbone interact. energy: -0.076
local terms energy: -134.462402
where:
bonds (distance) C4'-P energy: -21.286
bonds (distance) P-C4' energy: -23.579
flat angles C4'-P-C4' energy: -31.724
flat angles P-C4'-P energy: -15.386
tors. eta vs tors. theta energy: -42.487
Dist. restrs. and SS energy: 0.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 471
Temperature: 0.900000
Total energy: -597.156438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.156438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.530934 (E_RNA)
where:
Base-Base interactions energy: -426.833
where: short stacking energy: -175.212
Base-Backbone interact. energy: -0.000
local terms energy: -170.697074
where:
bonds (distance) C4'-P energy: -21.730
bonds (distance) P-C4' energy: -34.589
flat angles C4'-P-C4' energy: -34.186
flat angles P-C4'-P energy: -27.276
tors. eta vs tors. theta energy: -52.916
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: 6
=====================================
Write number: 471
Temperature: 0.950000
Total energy: -584.217095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.217095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.370688 (E_RNA)
where:
Base-Base interactions energy: -422.866
where: short stacking energy: -168.521
Base-Backbone interact. energy: -0.000
local terms energy: -161.504599
where:
bonds (distance) C4'-P energy: -24.525
bonds (distance) P-C4' energy: -26.723
flat angles C4'-P-C4' energy: -34.746
flat angles P-C4'-P energy: -26.240
tors. eta vs tors. theta energy: -49.271
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: 471
Temperature: 1.000000
Total energy: -583.162782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.162782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.204246 (E_RNA)
where:
Base-Base interactions energy: -424.411
where: short stacking energy: -171.205
Base-Backbone interact. energy: -0.002
local terms energy: -158.791208
where:
bonds (distance) C4'-P energy: -25.899
bonds (distance) P-C4' energy: -28.380
flat angles C4'-P-C4' energy: -33.494
flat angles P-C4'-P energy: -20.116
tors. eta vs tors. theta energy: -50.902
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: 1
=====================================
Write number: 471
Temperature: 1.050000
Total energy: -567.807128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.807128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.931934 (E_RNA)
where:
Base-Base interactions energy: -417.873
where: short stacking energy: -169.345
Base-Backbone interact. energy: -0.001
local terms energy: -150.058156
where:
bonds (distance) C4'-P energy: -30.252
bonds (distance) P-C4' energy: -23.113
flat angles C4'-P-C4' energy: -28.220
flat angles P-C4'-P energy: -19.385
tors. eta vs tors. theta energy: -49.089
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: 5, replica: 4
=====================================
Write number: 471
Temperature: 1.100000
Total energy: -560.252601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.252601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.369801 (E_RNA)
where:
Base-Base interactions energy: -401.594
where: short stacking energy: -159.202
Base-Backbone interact. energy: -0.291
local terms energy: -158.485372
where:
bonds (distance) C4'-P energy: -28.888
bonds (distance) P-C4' energy: -29.993
flat angles C4'-P-C4' energy: -27.530
flat angles P-C4'-P energy: -23.141
tors. eta vs tors. theta energy: -48.933
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 471
Temperature: 1.150000
Total energy: -550.050875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.050875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.260644 (E_RNA)
where:
Base-Base interactions energy: -401.947
where: short stacking energy: -155.785
Base-Backbone interact. energy: -0.039
local terms energy: -148.274957
where:
bonds (distance) C4'-P energy: -20.353
bonds (distance) P-C4' energy: -28.901
flat angles C4'-P-C4' energy: -31.718
flat angles P-C4'-P energy: -22.815
tors. eta vs tors. theta energy: -44.489
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: 7, replica: 3
=====================================
Write number: 471
Temperature: 1.200000
Total energy: -543.170768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.170768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.446676 (E_RNA)
where:
Base-Base interactions energy: -397.206
where: short stacking energy: -154.166
Base-Backbone interact. energy: 1.411
local terms energy: -147.651592
where:
bonds (distance) C4'-P energy: -25.215
bonds (distance) P-C4' energy: -24.810
flat angles C4'-P-C4' energy: -33.015
flat angles P-C4'-P energy: -19.802
tors. eta vs tors. theta energy: -44.809
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: 8, replica: 10
=====================================
Write number: 471
Temperature: 1.250000
Total energy: -534.406570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.406570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.477718 (E_RNA)
where:
Base-Base interactions energy: -401.482
where: short stacking energy: -154.398
Base-Backbone interact. energy: -0.010
local terms energy: -133.123999
where:
bonds (distance) C4'-P energy: -12.592
bonds (distance) P-C4' energy: -20.830
flat angles C4'-P-C4' energy: -31.613
flat angles P-C4'-P energy: -22.864
tors. eta vs tors. theta energy: -45.225
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 471
Temperature: 1.300000
Total energy: -526.577251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.577251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.868532 (E_RNA)
where:
Base-Base interactions energy: -390.786
where: short stacking energy: -153.963
Base-Backbone interact. energy: -0.003
local terms energy: -137.041646
where:
bonds (distance) C4'-P energy: -17.985
bonds (distance) P-C4' energy: -26.318
flat angles C4'-P-C4' energy: -27.310
flat angles P-C4'-P energy: -21.298
tors. eta vs tors. theta energy: -44.130
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.962 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 471
Temperature: 1.350000
Total energy: -491.537985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.537985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.869730 (E_RNA)
where:
Base-Base interactions energy: -372.200
where: short stacking energy: -140.643
Base-Backbone interact. energy: -0.043
local terms energy: -121.290256
where:
bonds (distance) C4'-P energy: -17.573
bonds (distance) P-C4' energy: -15.710
flat angles C4'-P-C4' energy: -27.539
flat angles P-C4'-P energy: -20.527
tors. eta vs tors. theta energy: -39.941
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.663 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 472
Temperature: 0.900000
Total energy: -589.345214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.345214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.522112 (E_RNA)
where:
Base-Base interactions energy: -434.721
where: short stacking energy: -172.320
Base-Backbone interact. energy: -0.006
local terms energy: -154.795306
where:
bonds (distance) C4'-P energy: -25.063
bonds (distance) P-C4' energy: -28.674
flat angles C4'-P-C4' energy: -33.347
flat angles P-C4'-P energy: -17.881
tors. eta vs tors. theta energy: -49.830
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: 7
=====================================
Write number: 472
Temperature: 0.950000
Total energy: -579.883582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.883582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.175500 (E_RNA)
where:
Base-Base interactions energy: -422.574
where: short stacking energy: -166.905
Base-Backbone interact. energy: -0.002
local terms energy: -157.599314
where:
bonds (distance) C4'-P energy: -22.782
bonds (distance) P-C4' energy: -30.193
flat angles C4'-P-C4' energy: -31.358
flat angles P-C4'-P energy: -23.845
tors. eta vs tors. theta energy: -49.421
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: 3, replica: 1
=====================================
Write number: 472
Temperature: 1.000000
Total energy: -578.198789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.198789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.504956 (E_RNA)
where:
Base-Base interactions energy: -425.155
where: short stacking energy: -166.777
Base-Backbone interact. energy: -0.001
local terms energy: -153.349419
where:
bonds (distance) C4'-P energy: -25.884
bonds (distance) P-C4' energy: -20.845
flat angles C4'-P-C4' energy: -34.208
flat angles P-C4'-P energy: -24.786
tors. eta vs tors. theta energy: -47.626
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: 2
=====================================
Write number: 472
Temperature: 1.050000
Total energy: -565.954938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.954938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.268585 (E_RNA)
where:
Base-Base interactions energy: -418.041
where: short stacking energy: -166.380
Base-Backbone interact. energy: -0.005
local terms energy: -151.681424
where:
bonds (distance) C4'-P energy: -22.229
bonds (distance) P-C4' energy: -23.741
flat angles C4'-P-C4' energy: -31.835
flat angles P-C4'-P energy: -24.582
tors. eta vs tors. theta energy: -49.294
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.458 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 472
Temperature: 1.100000
Total energy: -565.624979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.624979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.235013 (E_RNA)
where:
Base-Base interactions energy: -411.848
where: short stacking energy: -168.495
Base-Backbone interact. energy: -0.003
local terms energy: -154.384116
where:
bonds (distance) C4'-P energy: -26.362
bonds (distance) P-C4' energy: -24.428
flat angles C4'-P-C4' energy: -32.613
flat angles P-C4'-P energy: -21.367
tors. eta vs tors. theta energy: -49.615
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: 6, replica: 4
=====================================
Write number: 472
Temperature: 1.150000
Total energy: -570.600264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.600264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.713370 (E_RNA)
where:
Base-Base interactions energy: -416.382
where: short stacking energy: -167.310
Base-Backbone interact. energy: -0.005
local terms energy: -154.326106
where:
bonds (distance) C4'-P energy: -23.032
bonds (distance) P-C4' energy: -23.637
flat angles C4'-P-C4' energy: -34.003
flat angles P-C4'-P energy: -26.665
tors. eta vs tors. theta energy: -46.989
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: 472
Temperature: 1.200000
Total energy: -555.600599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.600599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.660149 (E_RNA)
where:
Base-Base interactions energy: -419.008
where: short stacking energy: -168.286
Base-Backbone interact. energy: -0.270
local terms energy: -136.823341
where:
bonds (distance) C4'-P energy: -24.230
bonds (distance) P-C4' energy: -19.465
flat angles C4'-P-C4' energy: -29.690
flat angles P-C4'-P energy: -17.633
tors. eta vs tors. theta energy: -45.805
Dist. restrs. and SS energy: 0.060 (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: 472
Temperature: 1.250000
Total energy: -540.495285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.495285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.814398 (E_RNA)
where:
Base-Base interactions energy: -396.791
where: short stacking energy: -158.233
Base-Backbone interact. energy: -0.007
local terms energy: -144.016047
where:
bonds (distance) C4'-P energy: -19.955
bonds (distance) P-C4' energy: -29.145
flat angles C4'-P-C4' energy: -32.096
flat angles P-C4'-P energy: -15.660
tors. eta vs tors. theta energy: -47.160
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 472
Temperature: 1.300000
Total energy: -515.834957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.834957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.329680 (E_RNA)
where:
Base-Base interactions energy: -382.323
where: short stacking energy: -140.680
Base-Backbone interact. energy: 1.106
local terms energy: -135.112008
where:
bonds (distance) C4'-P energy: -22.443
bonds (distance) P-C4' energy: -25.045
flat angles C4'-P-C4' energy: -24.160
flat angles P-C4'-P energy: -17.791
tors. eta vs tors. theta energy: -45.673
Dist. restrs. and SS energy: 0.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 472
Temperature: 1.350000
Total energy: -508.837593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.837593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.169649 (E_RNA)
where:
Base-Base interactions energy: -395.959
where: short stacking energy: -153.942
Base-Backbone interact. energy: -0.136
local terms energy: -113.074716
where:
bonds (distance) C4'-P energy: -17.885
bonds (distance) P-C4' energy: -22.037
flat angles C4'-P-C4' energy: -16.039
flat angles P-C4'-P energy: -13.168
tors. eta vs tors. theta energy: -43.947
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: 1, replica: 6
=====================================
Write number: 473
Temperature: 0.900000
Total energy: -580.678478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.678478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.807593 (E_RNA)
where:
Base-Base interactions energy: -422.589
where: short stacking energy: -174.663
Base-Backbone interact. energy: -0.044
local terms energy: -158.174117
where:
bonds (distance) C4'-P energy: -27.770
bonds (distance) P-C4' energy: -27.776
flat angles C4'-P-C4' energy: -30.837
flat angles P-C4'-P energy: -23.179
tors. eta vs tors. theta energy: -48.613
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: 2, replica: 1
=====================================
Write number: 473
Temperature: 0.950000
Total energy: -580.777535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.777535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.069120 (E_RNA)
where:
Base-Base interactions energy: -422.375
where: short stacking energy: -168.726
Base-Backbone interact. energy: -0.001
local terms energy: -158.692870
where:
bonds (distance) C4'-P energy: -26.001
bonds (distance) P-C4' energy: -26.300
flat angles C4'-P-C4' energy: -32.124
flat angles P-C4'-P energy: -24.739
tors. eta vs tors. theta energy: -49.529
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: 3, replica: 7
=====================================
Write number: 473
Temperature: 1.000000
Total energy: -578.866579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.866579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.037500 (E_RNA)
where:
Base-Base interactions energy: -429.981
where: short stacking energy: -178.313
Base-Backbone interact. energy: -0.005
local terms energy: -150.520195
where:
bonds (distance) C4'-P energy: -25.149
bonds (distance) P-C4' energy: -22.909
flat angles C4'-P-C4' energy: -30.427
flat angles P-C4'-P energy: -22.534
tors. eta vs tors. theta energy: -49.501
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.469 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 473
Temperature: 1.050000
Total energy: -567.977034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.977034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.257505 (E_RNA)
where:
Base-Base interactions energy: -405.338
where: short stacking energy: -162.848
Base-Backbone interact. energy: -0.123
local terms energy: -162.796664
where:
bonds (distance) C4'-P energy: -32.440
bonds (distance) P-C4' energy: -26.617
flat angles C4'-P-C4' energy: -32.294
flat angles P-C4'-P energy: -23.995
tors. eta vs tors. theta energy: -47.451
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 473
Temperature: 1.100000
Total energy: -548.394319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.394319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.470417 (E_RNA)
where:
Base-Base interactions energy: -393.840
where: short stacking energy: -153.232
Base-Backbone interact. energy: -0.627
local terms energy: -154.003434
where:
bonds (distance) C4'-P energy: -27.186
bonds (distance) P-C4' energy: -26.937
flat angles C4'-P-C4' energy: -30.228
flat angles P-C4'-P energy: -21.757
tors. eta vs tors. theta energy: -47.896
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: 6, replica: 4
=====================================
Write number: 473
Temperature: 1.150000
Total energy: -556.974354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.974354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.137323 (E_RNA)
where:
Base-Base interactions energy: -409.044
where: short stacking energy: -161.764
Base-Backbone interact. energy: -0.001
local terms energy: -148.091791
where:
bonds (distance) C4'-P energy: -24.681
bonds (distance) P-C4' energy: -20.713
flat angles C4'-P-C4' energy: -32.872
flat angles P-C4'-P energy: -23.418
tors. eta vs tors. theta energy: -46.408
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: 10
=====================================
Write number: 473
Temperature: 1.200000
Total energy: -549.018704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.018704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.158683 (E_RNA)
where:
Base-Base interactions energy: -404.975
where: short stacking energy: -155.114
Base-Backbone interact. energy: -0.030
local terms energy: -145.926218
where:
bonds (distance) C4'-P energy: -22.910
bonds (distance) P-C4' energy: -25.103
flat angles C4'-P-C4' energy: -28.602
flat angles P-C4'-P energy: -22.655
tors. eta vs tors. theta energy: -46.658
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.772 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 473
Temperature: 1.250000
Total energy: -524.978691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.978691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.205456 (E_RNA)
where:
Base-Base interactions energy: -382.937
where: short stacking energy: -149.698
Base-Backbone interact. energy: -0.317
local terms energy: -142.614552
where:
bonds (distance) C4'-P energy: -20.440
bonds (distance) P-C4' energy: -26.674
flat angles C4'-P-C4' energy: -28.860
flat angles P-C4'-P energy: -24.980
tors. eta vs tors. theta energy: -41.661
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 473
Temperature: 1.300000
Total energy: -523.113962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.113962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.619710 (E_RNA)
where:
Base-Base interactions energy: -397.921
where: short stacking energy: -157.855
Base-Backbone interact. energy: 2.207
local terms energy: -127.905571
where:
bonds (distance) C4'-P energy: -18.676
bonds (distance) P-C4' energy: -22.808
flat angles C4'-P-C4' energy: -24.507
flat angles P-C4'-P energy: -15.775
tors. eta vs tors. theta energy: -46.139
Dist. restrs. and SS energy: 0.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 473
Temperature: 1.350000
Total energy: -518.565717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.565717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.232845 (E_RNA)
where:
Base-Base interactions energy: -382.702
where: short stacking energy: -147.745
Base-Backbone interact. energy: -0.301
local terms energy: -136.257778
where:
bonds (distance) C4'-P energy: -21.816
bonds (distance) P-C4' energy: -19.165
flat angles C4'-P-C4' energy: -32.502
flat angles P-C4'-P energy: -18.215
tors. eta vs tors. theta energy: -44.561
Dist. restrs. and SS energy: 0.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 474
Temperature: 0.900000
Total energy: -585.483790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.483790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.726887 (E_RNA)
where:
Base-Base interactions energy: -421.033
where: short stacking energy: -169.421
Base-Backbone interact. energy: -0.188
local terms energy: -164.505840
where:
bonds (distance) C4'-P energy: -26.159
bonds (distance) P-C4' energy: -31.096
flat angles C4'-P-C4' energy: -33.283
flat angles P-C4'-P energy: -26.479
tors. eta vs tors. theta energy: -47.489
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: 2, replica: 1
=====================================
Write number: 474
Temperature: 0.950000
Total energy: -594.113742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.113742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.475491 (E_RNA)
where:
Base-Base interactions energy: -424.573
where: short stacking energy: -174.899
Base-Backbone interact. energy: -0.000
local terms energy: -169.901726
where:
bonds (distance) C4'-P energy: -30.765
bonds (distance) P-C4' energy: -30.083
flat angles C4'-P-C4' energy: -33.776
flat angles P-C4'-P energy: -23.193
tors. eta vs tors. theta energy: -52.084
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 474
Temperature: 1.000000
Total energy: -582.974556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.974556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.194135 (E_RNA)
where:
Base-Base interactions energy: -419.625
where: short stacking energy: -164.640
Base-Backbone interact. energy: -0.006
local terms energy: -163.563068
where:
bonds (distance) C4'-P energy: -24.828
bonds (distance) P-C4' energy: -31.897
flat angles C4'-P-C4' energy: -33.531
flat angles P-C4'-P energy: -24.700
tors. eta vs tors. theta energy: -48.608
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 474
Temperature: 1.050000
Total energy: -580.344957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.344957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.683036 (E_RNA)
where:
Base-Base interactions energy: -423.337
where: short stacking energy: -171.307
Base-Backbone interact. energy: -0.004
local terms energy: -157.342582
where:
bonds (distance) C4'-P energy: -22.861
bonds (distance) P-C4' energy: -32.698
flat angles C4'-P-C4' energy: -30.431
flat angles P-C4'-P energy: -22.419
tors. eta vs tors. theta energy: -48.934
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: 4
=====================================
Write number: 474
Temperature: 1.100000
Total energy: -564.816523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.816523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.432381 (E_RNA)
where:
Base-Base interactions energy: -423.001
where: short stacking energy: -175.247
Base-Backbone interact. energy: -0.001
local terms energy: -142.430356
where:
bonds (distance) C4'-P energy: -19.942
bonds (distance) P-C4' energy: -21.824
flat angles C4'-P-C4' energy: -31.729
flat angles P-C4'-P energy: -19.369
tors. eta vs tors. theta energy: -49.567
Dist. restrs. and SS energy: 0.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 474
Temperature: 1.150000
Total energy: -554.644779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.644779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.922452 (E_RNA)
where:
Base-Base interactions energy: -397.725
where: short stacking energy: -161.263
Base-Backbone interact. energy: -0.003
local terms energy: -157.194752
where:
bonds (distance) C4'-P energy: -29.409
bonds (distance) P-C4' energy: -28.088
flat angles C4'-P-C4' energy: -31.954
flat angles P-C4'-P energy: -22.902
tors. eta vs tors. theta energy: -44.841
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 474
Temperature: 1.200000
Total energy: -555.163635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.163635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.481313 (E_RNA)
where:
Base-Base interactions energy: -403.838
where: short stacking energy: -160.858
Base-Backbone interact. energy: -0.593
local terms energy: -151.190008
where:
bonds (distance) C4'-P energy: -23.844
bonds (distance) P-C4' energy: -25.854
flat angles C4'-P-C4' energy: -33.603
flat angles P-C4'-P energy: -19.725
tors. eta vs tors. theta energy: -48.164
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 474
Temperature: 1.250000
Total energy: -522.865376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.865376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.194669 (E_RNA)
where:
Base-Base interactions energy: -390.164
where: short stacking energy: -153.674
Base-Backbone interact. energy: -0.596
local terms energy: -133.916566
where:
bonds (distance) C4'-P energy: -19.722
bonds (distance) P-C4' energy: -23.485
flat angles C4'-P-C4' energy: -29.501
flat angles P-C4'-P energy: -15.972
tors. eta vs tors. theta energy: -45.235
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.481 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 474
Temperature: 1.300000
Total energy: -526.161470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.161470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.449328 (E_RNA)
where:
Base-Base interactions energy: -376.697
where: short stacking energy: -144.895
Base-Backbone interact. energy: -0.001
local terms energy: -149.751636
where:
bonds (distance) C4'-P energy: -28.300
bonds (distance) P-C4' energy: -28.305
flat angles C4'-P-C4' energy: -29.707
flat angles P-C4'-P energy: -21.462
tors. eta vs tors. theta energy: -41.978
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: 10, replica: 9
=====================================
Write number: 474
Temperature: 1.350000
Total energy: -511.383558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.383558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.942013 (E_RNA)
where:
Base-Base interactions energy: -379.857
where: short stacking energy: -151.915
Base-Backbone interact. energy: 0.532
local terms energy: -132.616591
where:
bonds (distance) C4'-P energy: -23.200
bonds (distance) P-C4' energy: -18.295
flat angles C4'-P-C4' energy: -23.447
flat angles P-C4'-P energy: -20.621
tors. eta vs tors. theta energy: -47.054
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: 6
=====================================
Write number: 475
Temperature: 0.900000
Total energy: -581.011665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.011665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.468832 (E_RNA)
where:
Base-Base interactions energy: -419.652
where: short stacking energy: -168.138
Base-Backbone interact. energy: -0.340
local terms energy: -161.476950
where:
bonds (distance) C4'-P energy: -26.053
bonds (distance) P-C4' energy: -34.530
flat angles C4'-P-C4' energy: -29.550
flat angles P-C4'-P energy: -22.783
tors. eta vs tors. theta energy: -48.561
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: 2, replica: 5
=====================================
Write number: 475
Temperature: 0.950000
Total energy: -583.160841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.160841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.464908 (E_RNA)
where:
Base-Base interactions energy: -422.226
where: short stacking energy: -172.163
Base-Backbone interact. energy: -0.023
local terms energy: -161.215757
where:
bonds (distance) C4'-P energy: -24.006
bonds (distance) P-C4' energy: -27.031
flat angles C4'-P-C4' energy: -31.278
flat angles P-C4'-P energy: -26.678
tors. eta vs tors. theta energy: -52.223
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: 475
Temperature: 1.000000
Total energy: -584.910982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.910982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.007133 (E_RNA)
where:
Base-Base interactions energy: -431.533
where: short stacking energy: -170.187
Base-Backbone interact. energy: -0.000
local terms energy: -153.473469
where:
bonds (distance) C4'-P energy: -16.877
bonds (distance) P-C4' energy: -25.274
flat angles C4'-P-C4' energy: -33.233
flat angles P-C4'-P energy: -26.150
tors. eta vs tors. theta energy: -51.939
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: 7
=====================================
Write number: 475
Temperature: 1.050000
Total energy: -569.130290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.130290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.367236 (E_RNA)
where:
Base-Base interactions energy: -409.279
where: short stacking energy: -161.967
Base-Backbone interact. energy: -0.003
local terms energy: -160.086100
where:
bonds (distance) C4'-P energy: -27.257
bonds (distance) P-C4' energy: -30.688
flat angles C4'-P-C4' energy: -32.583
flat angles P-C4'-P energy: -22.204
tors. eta vs tors. theta energy: -47.354
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: 4
=====================================
Write number: 475
Temperature: 1.100000
Total energy: -551.215976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.215976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.368896 (E_RNA)
where:
Base-Base interactions energy: -406.498
where: short stacking energy: -159.070
Base-Backbone interact. energy: -0.087
local terms energy: -144.784037
where:
bonds (distance) C4'-P energy: -25.650
bonds (distance) P-C4' energy: -23.885
flat angles C4'-P-C4' energy: -29.956
flat angles P-C4'-P energy: -22.527
tors. eta vs tors. theta energy: -42.766
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 475
Temperature: 1.150000
Total energy: -557.203121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.203121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.685136 (E_RNA)
where:
Base-Base interactions energy: -408.951
where: short stacking energy: -163.636
Base-Backbone interact. energy: -0.009
local terms energy: -148.725012
where:
bonds (distance) C4'-P energy: -25.859
bonds (distance) P-C4' energy: -21.331
flat angles C4'-P-C4' energy: -27.084
flat angles P-C4'-P energy: -25.441
tors. eta vs tors. theta energy: -49.011
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 475
Temperature: 1.200000
Total energy: -531.195538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.195538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.821704 (E_RNA)
where:
Base-Base interactions energy: -388.915
where: short stacking energy: -154.616
Base-Backbone interact. energy: -0.017
local terms energy: -142.889525
where:
bonds (distance) C4'-P energy: -20.547
bonds (distance) P-C4' energy: -27.555
flat angles C4'-P-C4' energy: -32.952
flat angles P-C4'-P energy: -22.189
tors. eta vs tors. theta energy: -39.647
Dist. restrs. and SS energy: 0.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 475
Temperature: 1.250000
Total energy: -530.399154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.399154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.857750 (E_RNA)
where:
Base-Base interactions energy: -388.680
where: short stacking energy: -149.278
Base-Backbone interact. energy: -0.308
local terms energy: -141.869852
where:
bonds (distance) C4'-P energy: -26.412
bonds (distance) P-C4' energy: -23.652
flat angles C4'-P-C4' energy: -29.361
flat angles P-C4'-P energy: -22.630
tors. eta vs tors. theta energy: -39.815
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: 9, replica: 10
=====================================
Write number: 475
Temperature: 1.300000
Total energy: -523.972239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.972239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.157611 (E_RNA)
where:
Base-Base interactions energy: -380.045
where: short stacking energy: -148.256
Base-Backbone interact. energy: -0.040
local terms energy: -144.239534
where:
bonds (distance) C4'-P energy: -22.396
bonds (distance) P-C4' energy: -30.699
flat angles C4'-P-C4' energy: -29.961
flat angles P-C4'-P energy: -20.512
tors. eta vs tors. theta energy: -40.671
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 475
Temperature: 1.350000
Total energy: -520.277556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.277556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.513291 (E_RNA)
where:
Base-Base interactions energy: -387.819
where: short stacking energy: -150.969
Base-Backbone interact. energy: -0.709
local terms energy: -131.985737
where:
bonds (distance) C4'-P energy: -19.505
bonds (distance) P-C4' energy: -18.325
flat angles C4'-P-C4' energy: -29.984
flat angles P-C4'-P energy: -17.467
tors. eta vs tors. theta energy: -46.704
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 476
Temperature: 0.900000
Total energy: -598.832248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.832248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.980847 (E_RNA)
where:
Base-Base interactions energy: -427.752
where: short stacking energy: -171.630
Base-Backbone interact. energy: -0.000
local terms energy: -171.294167
where:
bonds (distance) C4'-P energy: -29.045
bonds (distance) P-C4' energy: -31.135
flat angles C4'-P-C4' energy: -35.591
flat angles P-C4'-P energy: -24.276
tors. eta vs tors. theta energy: -51.247
Dist. restrs. and SS energy: 0.149 (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: 6
=====================================
Write number: 476
Temperature: 0.950000
Total energy: -575.488760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.488760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.722257 (E_RNA)
where:
Base-Base interactions energy: -412.046
where: short stacking energy: -164.941
Base-Backbone interact. energy: -0.127
local terms energy: -163.549360
where:
bonds (distance) C4'-P energy: -27.060
bonds (distance) P-C4' energy: -28.735
flat angles C4'-P-C4' energy: -32.078
flat angles P-C4'-P energy: -25.792
tors. eta vs tors. theta energy: -49.884
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: 476
Temperature: 1.000000
Total energy: -577.402436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.402436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.767286 (E_RNA)
where:
Base-Base interactions energy: -423.629
where: short stacking energy: -169.093
Base-Backbone interact. energy: -0.015
local terms energy: -154.123711
where:
bonds (distance) C4'-P energy: -26.967
bonds (distance) P-C4' energy: -28.388
flat angles C4'-P-C4' energy: -31.532
flat angles P-C4'-P energy: -18.287
tors. eta vs tors. theta energy: -48.949
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: 4, replica: 7
=====================================
Write number: 476
Temperature: 1.050000
Total energy: -562.681398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.681398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.885182 (E_RNA)
where:
Base-Base interactions energy: -412.621
where: short stacking energy: -164.748
Base-Backbone interact. energy: -0.324
local terms energy: -150.686488
where:
bonds (distance) C4'-P energy: -21.448
bonds (distance) P-C4' energy: -23.967
flat angles C4'-P-C4' energy: -28.937
flat angles P-C4'-P energy: -28.791
tors. eta vs tors. theta energy: -47.544
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.747 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 476
Temperature: 1.100000
Total energy: -555.283307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.283307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.587672 (E_RNA)
where:
Base-Base interactions energy: -408.945
where: short stacking energy: -158.255
Base-Backbone interact. energy: -0.002
local terms energy: -146.640249
where:
bonds (distance) C4'-P energy: -29.804
bonds (distance) P-C4' energy: -28.914
flat angles C4'-P-C4' energy: -24.883
flat angles P-C4'-P energy: -17.866
tors. eta vs tors. theta energy: -45.172
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 476
Temperature: 1.150000
Total energy: -559.176823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.176823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.540837 (E_RNA)
where:
Base-Base interactions energy: -407.851
where: short stacking energy: -161.600
Base-Backbone interact. energy: -0.001
local terms energy: -151.711163
where:
bonds (distance) C4'-P energy: -21.520
bonds (distance) P-C4' energy: -28.999
flat angles C4'-P-C4' energy: -29.850
flat angles P-C4'-P energy: -23.587
tors. eta vs tors. theta energy: -47.756
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 476
Temperature: 1.200000
Total energy: -543.423416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.423416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.701578 (E_RNA)
where:
Base-Base interactions energy: -400.514
where: short stacking energy: -152.942
Base-Backbone interact. energy: -0.138
local terms energy: -143.050072
where:
bonds (distance) C4'-P energy: -26.293
bonds (distance) P-C4' energy: -17.738
flat angles C4'-P-C4' energy: -27.958
flat angles P-C4'-P energy: -23.787
tors. eta vs tors. theta energy: -47.274
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 476
Temperature: 1.250000
Total energy: -527.181275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.181275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.616123 (E_RNA)
where:
Base-Base interactions energy: -394.323
where: short stacking energy: -155.498
Base-Backbone interact. energy: -0.002
local terms energy: -133.291447
where:
bonds (distance) C4'-P energy: -21.949
bonds (distance) P-C4' energy: -19.811
flat angles C4'-P-C4' energy: -29.979
flat angles P-C4'-P energy: -19.995
tors. eta vs tors. theta energy: -41.558
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: 9, replica: 9
=====================================
Write number: 476
Temperature: 1.300000
Total energy: -526.122377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.122377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.718295 (E_RNA)
where:
Base-Base interactions energy: -379.193
where: short stacking energy: -149.443
Base-Backbone interact. energy: -0.281
local terms energy: -152.563422
where:
bonds (distance) C4'-P energy: -32.490
bonds (distance) P-C4' energy: -25.004
flat angles C4'-P-C4' energy: -29.913
flat angles P-C4'-P energy: -23.536
tors. eta vs tors. theta energy: -41.620
Dist. restrs. and SS energy: 0.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.320 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 476
Temperature: 1.350000
Total energy: -505.096259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.096259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.446306 (E_RNA)
where:
Base-Base interactions energy: -380.964
where: short stacking energy: -145.403
Base-Backbone interact. energy: -0.516
local terms energy: -123.990902
where:
bonds (distance) C4'-P energy: -23.320
bonds (distance) P-C4' energy: -25.861
flat angles C4'-P-C4' energy: -21.417
flat angles P-C4'-P energy: -14.623
tors. eta vs tors. theta energy: -38.770
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 477
Temperature: 0.900000
Total energy: -602.597578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.597578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.633561 (E_RNA)
where:
Base-Base interactions energy: -436.009
where: short stacking energy: -176.335
Base-Backbone interact. energy: -0.018
local terms energy: -166.606408
where:
bonds (distance) C4'-P energy: -27.440
bonds (distance) P-C4' energy: -28.242
flat angles C4'-P-C4' energy: -34.951
flat angles P-C4'-P energy: -25.300
tors. eta vs tors. theta energy: -50.673
Dist. restrs. and SS energy: 0.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 477
Temperature: 0.950000
Total energy: -586.880102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.880102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.019505 (E_RNA)
where:
Base-Base interactions energy: -425.347
where: short stacking energy: -172.546
Base-Backbone interact. energy: -0.007
local terms energy: -161.665989
where:
bonds (distance) C4'-P energy: -28.532
bonds (distance) P-C4' energy: -30.069
flat angles C4'-P-C4' energy: -31.488
flat angles P-C4'-P energy: -24.918
tors. eta vs tors. theta energy: -46.659
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: 6
=====================================
Write number: 477
Temperature: 1.000000
Total energy: -575.549504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.549504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.942177 (E_RNA)
where:
Base-Base interactions energy: -413.490
where: short stacking energy: -164.209
Base-Backbone interact. energy: -0.005
local terms energy: -162.446974
where:
bonds (distance) C4'-P energy: -28.562
bonds (distance) P-C4' energy: -30.165
flat angles C4'-P-C4' energy: -33.098
flat angles P-C4'-P energy: -24.147
tors. eta vs tors. theta energy: -46.476
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: 4, replica: 2
=====================================
Write number: 477
Temperature: 1.050000
Total energy: -559.795164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.795164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.875897 (E_RNA)
where:
Base-Base interactions energy: -408.346
where: short stacking energy: -161.967
Base-Backbone interact. energy: -0.007
local terms energy: -152.519754
where:
bonds (distance) C4'-P energy: -25.563
bonds (distance) P-C4' energy: -26.795
flat angles C4'-P-C4' energy: -28.865
flat angles P-C4'-P energy: -21.798
tors. eta vs tors. theta energy: -49.498
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.996 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 477
Temperature: 1.100000
Total energy: -564.421275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.421275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.856944 (E_RNA)
where:
Base-Base interactions energy: -409.260
where: short stacking energy: -166.475
Base-Backbone interact. energy: -0.751
local terms energy: -154.934225
where:
bonds (distance) C4'-P energy: -25.535
bonds (distance) P-C4' energy: -24.369
flat angles C4'-P-C4' energy: -31.496
flat angles P-C4'-P energy: -25.560
tors. eta vs tors. theta energy: -47.975
Dist. restrs. and SS energy: 0.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 477
Temperature: 1.150000
Total energy: -555.304567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.304567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.484941 (E_RNA)
where:
Base-Base interactions energy: -405.470
where: short stacking energy: -162.001
Base-Backbone interact. energy: -0.289
local terms energy: -149.725839
where:
bonds (distance) C4'-P energy: -22.568
bonds (distance) P-C4' energy: -27.656
flat angles C4'-P-C4' energy: -31.171
flat angles P-C4'-P energy: -23.355
tors. eta vs tors. theta energy: -44.975
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 477
Temperature: 1.200000
Total energy: -535.353383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.353383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.715861 (E_RNA)
where:
Base-Base interactions energy: -395.024
where: short stacking energy: -149.316
Base-Backbone interact. energy: 1.541
local terms energy: -142.233615
where:
bonds (distance) C4'-P energy: -14.110
bonds (distance) P-C4' energy: -30.953
flat angles C4'-P-C4' energy: -31.170
flat angles P-C4'-P energy: -21.051
tors. eta vs tors. theta energy: -44.949
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: 8, replica: 9
=====================================
Write number: 477
Temperature: 1.250000
Total energy: -539.379938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.379938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.604377 (E_RNA)
where:
Base-Base interactions energy: -396.796
where: short stacking energy: -156.218
Base-Backbone interact. energy: -0.240
local terms energy: -143.181788
where:
bonds (distance) C4'-P energy: -26.255
bonds (distance) P-C4' energy: -25.651
flat angles C4'-P-C4' energy: -29.141
flat angles P-C4'-P energy: -18.165
tors. eta vs tors. theta energy: -43.971
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 477
Temperature: 1.300000
Total energy: -520.223286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.223286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.973634 (E_RNA)
where:
Base-Base interactions energy: -382.904
where: short stacking energy: -151.188
Base-Backbone interact. energy: -0.017
local terms energy: -138.053067
where:
bonds (distance) C4'-P energy: -20.817
bonds (distance) P-C4' energy: -27.032
flat angles C4'-P-C4' energy: -30.229
flat angles P-C4'-P energy: -17.064
tors. eta vs tors. theta energy: -42.911
Dist. restrs. and SS energy: 0.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 477
Temperature: 1.350000
Total energy: -512.874293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.874293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.072465 (E_RNA)
where:
Base-Base interactions energy: -378.456
where: short stacking energy: -148.861
Base-Backbone interact. energy: -0.007
local terms energy: -135.296910
where:
bonds (distance) C4'-P energy: -23.404
bonds (distance) P-C4' energy: -19.974
flat angles C4'-P-C4' energy: -28.770
flat angles P-C4'-P energy: -18.164
tors. eta vs tors. theta energy: -44.985
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.688 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 478
Temperature: 0.900000
Total energy: -591.918758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.918758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.149204 (E_RNA)
where:
Base-Base interactions energy: -427.590
where: short stacking energy: -168.366
Base-Backbone interact. energy: -0.002
local terms energy: -164.556781
where:
bonds (distance) C4'-P energy: -33.178
bonds (distance) P-C4' energy: -28.861
flat angles C4'-P-C4' energy: -29.872
flat angles P-C4'-P energy: -24.241
tors. eta vs tors. theta energy: -48.405
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: 5
=====================================
Write number: 478
Temperature: 0.950000
Total energy: -588.903087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.903087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.112658 (E_RNA)
where:
Base-Base interactions energy: -429.303
where: short stacking energy: -175.383
Base-Backbone interact. energy: -0.294
local terms energy: -159.515883
where:
bonds (distance) C4'-P energy: -23.805
bonds (distance) P-C4' energy: -28.647
flat angles C4'-P-C4' energy: -34.374
flat angles P-C4'-P energy: -22.625
tors. eta vs tors. theta energy: -50.064
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: 6
=====================================
Write number: 478
Temperature: 1.000000
Total energy: -570.527597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.527597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.605577 (E_RNA)
where:
Base-Base interactions energy: -421.027
where: short stacking energy: -168.761
Base-Backbone interact. energy: -0.044
local terms energy: -149.535291
where:
bonds (distance) C4'-P energy: -25.174
bonds (distance) P-C4' energy: -25.852
flat angles C4'-P-C4' energy: -32.518
flat angles P-C4'-P energy: -19.926
tors. eta vs tors. theta energy: -46.066
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: 4, replica: 2
=====================================
Write number: 478
Temperature: 1.050000
Total energy: -576.897246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.897246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.016359 (E_RNA)
where:
Base-Base interactions energy: -418.147
where: short stacking energy: -168.553
Base-Backbone interact. energy: -0.222
local terms energy: -159.174070
where:
bonds (distance) C4'-P energy: -24.907
bonds (distance) P-C4' energy: -29.088
flat angles C4'-P-C4' energy: -33.515
flat angles P-C4'-P energy: -21.716
tors. eta vs tors. theta energy: -49.948
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 478
Temperature: 1.100000
Total energy: -564.863290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.863290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.907364 (E_RNA)
where:
Base-Base interactions energy: -413.542
where: short stacking energy: -161.174
Base-Backbone interact. energy: -0.425
local terms energy: -154.103393
where:
bonds (distance) C4'-P energy: -28.406
bonds (distance) P-C4' energy: -27.180
flat angles C4'-P-C4' energy: -29.792
flat angles P-C4'-P energy: -21.923
tors. eta vs tors. theta energy: -46.802
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.163 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 478
Temperature: 1.150000
Total energy: -534.808277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.808277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.351792 (E_RNA)
where:
Base-Base interactions energy: -386.726
where: short stacking energy: -156.330
Base-Backbone interact. energy: -0.006
local terms energy: -148.619986
where:
bonds (distance) C4'-P energy: -27.636
bonds (distance) P-C4' energy: -29.145
flat angles C4'-P-C4' energy: -27.845
flat angles P-C4'-P energy: -22.252
tors. eta vs tors. theta energy: -41.742
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: 7, replica: 9
=====================================
Write number: 478
Temperature: 1.200000
Total energy: -547.987249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.987249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.178155 (E_RNA)
where:
Base-Base interactions energy: -404.676
where: short stacking energy: -153.863
Base-Backbone interact. energy: -0.003
local terms energy: -143.499149
where:
bonds (distance) C4'-P energy: -27.638
bonds (distance) P-C4' energy: -19.937
flat angles C4'-P-C4' energy: -30.182
flat angles P-C4'-P energy: -21.430
tors. eta vs tors. theta energy: -44.311
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: 8, replica: 8
=====================================
Write number: 478
Temperature: 1.250000
Total energy: -539.093255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.093255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.378039 (E_RNA)
where:
Base-Base interactions energy: -392.640
where: short stacking energy: -157.934
Base-Backbone interact. energy: -0.007
local terms energy: -146.731018
where:
bonds (distance) C4'-P energy: -21.964
bonds (distance) P-C4' energy: -27.782
flat angles C4'-P-C4' energy: -30.726
flat angles P-C4'-P energy: -23.131
tors. eta vs tors. theta energy: -43.128
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: 10
=====================================
Write number: 478
Temperature: 1.300000
Total energy: -520.921562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.921562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.216541 (E_RNA)
where:
Base-Base interactions energy: -389.849
where: short stacking energy: -145.623
Base-Backbone interact. energy: -0.021
local terms energy: -131.346774
where:
bonds (distance) C4'-P energy: -22.401
bonds (distance) P-C4' energy: -23.121
flat angles C4'-P-C4' energy: -28.732
flat angles P-C4'-P energy: -12.444
tors. eta vs tors. theta energy: -44.649
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: 3
=====================================
Write number: 478
Temperature: 1.350000
Total energy: -500.276242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.276242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.583141 (E_RNA)
where:
Base-Base interactions energy: -376.752
where: short stacking energy: -147.333
Base-Backbone interact. energy: -0.042
local terms energy: -124.038276
where:
bonds (distance) C4'-P energy: -23.101
bonds (distance) P-C4' energy: -16.295
flat angles C4'-P-C4' energy: -26.557
flat angles P-C4'-P energy: -17.110
tors. eta vs tors. theta energy: -40.974
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 479
Temperature: 0.900000
Total energy: -592.098576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.098576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.476890 (E_RNA)
where:
Base-Base interactions energy: -424.020
where: short stacking energy: -171.157
Base-Backbone interact. energy: -0.014
local terms energy: -168.443197
where:
bonds (distance) C4'-P energy: -29.311
bonds (distance) P-C4' energy: -33.007
flat angles C4'-P-C4' energy: -29.222
flat angles P-C4'-P energy: -28.017
tors. eta vs tors. theta energy: -48.886
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: 5
=====================================
Write number: 479
Temperature: 0.950000
Total energy: -590.658608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.658608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.774325 (E_RNA)
where:
Base-Base interactions energy: -432.891
where: short stacking energy: -171.525
Base-Backbone interact. energy: -0.043
local terms energy: -157.839931
where:
bonds (distance) C4'-P energy: -26.799
bonds (distance) P-C4' energy: -23.757
flat angles C4'-P-C4' energy: -32.565
flat angles P-C4'-P energy: -23.842
tors. eta vs tors. theta energy: -50.877
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: 479
Temperature: 1.000000
Total energy: -571.978942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.978942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.181329 (E_RNA)
where:
Base-Base interactions energy: -417.346
where: short stacking energy: -166.593
Base-Backbone interact. energy: -0.059
local terms energy: -154.777127
where:
bonds (distance) C4'-P energy: -21.841
bonds (distance) P-C4' energy: -33.856
flat angles C4'-P-C4' energy: -31.254
flat angles P-C4'-P energy: -22.812
tors. eta vs tors. theta energy: -45.014
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: 7
=====================================
Write number: 479
Temperature: 1.050000
Total energy: -570.643464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.643464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.019967 (E_RNA)
where:
Base-Base interactions energy: -418.255
where: short stacking energy: -167.216
Base-Backbone interact. energy: -0.239
local terms energy: -152.601595
where:
bonds (distance) C4'-P energy: -25.507
bonds (distance) P-C4' energy: -27.736
flat angles C4'-P-C4' energy: -31.824
flat angles P-C4'-P energy: -20.638
tors. eta vs tors. theta energy: -46.897
Dist. restrs. and SS energy: 0.377 (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: 2
=====================================
Write number: 479
Temperature: 1.100000
Total energy: -569.921857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.921857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.253861 (E_RNA)
where:
Base-Base interactions energy: -414.737
where: short stacking energy: -165.562
Base-Backbone interact. energy: -0.239
local terms energy: -155.740436
where:
bonds (distance) C4'-P energy: -24.730
bonds (distance) P-C4' energy: -31.377
flat angles C4'-P-C4' energy: -30.091
flat angles P-C4'-P energy: -21.020
tors. eta vs tors. theta energy: -48.522
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 479
Temperature: 1.150000
Total energy: -537.679736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.679736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.999774 (E_RNA)
where:
Base-Base interactions energy: -389.283
where: short stacking energy: -151.135
Base-Backbone interact. energy: -0.350
local terms energy: -148.367434
where:
bonds (distance) C4'-P energy: -24.815
bonds (distance) P-C4' energy: -29.119
flat angles C4'-P-C4' energy: -28.608
flat angles P-C4'-P energy: -21.636
tors. eta vs tors. theta energy: -44.189
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: 9
=====================================
Write number: 479
Temperature: 1.200000
Total energy: -553.248576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.248576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.626497 (E_RNA)
where:
Base-Base interactions energy: -410.724
where: short stacking energy: -165.666
Base-Backbone interact. energy: -0.663
local terms energy: -142.238568
where:
bonds (distance) C4'-P energy: -19.126
bonds (distance) P-C4' energy: -26.376
flat angles C4'-P-C4' energy: -30.265
flat angles P-C4'-P energy: -16.229
tors. eta vs tors. theta energy: -50.243
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: 8
=====================================
Write number: 479
Temperature: 1.250000
Total energy: -535.749203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.749203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.237740 (E_RNA)
where:
Base-Base interactions energy: -392.841
where: short stacking energy: -156.652
Base-Backbone interact. energy: -0.020
local terms energy: -143.376178
where:
bonds (distance) C4'-P energy: -22.339
bonds (distance) P-C4' energy: -29.085
flat angles C4'-P-C4' energy: -30.723
flat angles P-C4'-P energy: -18.427
tors. eta vs tors. theta energy: -42.803
Dist. restrs. and SS energy: 0.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 479
Temperature: 1.300000
Total energy: -534.779393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.779393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.907894 (E_RNA)
where:
Base-Base interactions energy: -396.537
where: short stacking energy: -155.389
Base-Backbone interact. energy: -0.007
local terms energy: -142.410330
where:
bonds (distance) C4'-P energy: -25.983
bonds (distance) P-C4' energy: -25.910
flat angles C4'-P-C4' energy: -23.152
flat angles P-C4'-P energy: -23.035
tors. eta vs tors. theta energy: -44.330
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.047 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 479
Temperature: 1.350000
Total energy: -518.138437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.138437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.379789 (E_RNA)
where:
Base-Base interactions energy: -381.323
where: short stacking energy: -153.206
Base-Backbone interact. energy: -0.413
local terms energy: -139.703235
where:
bonds (distance) C4'-P energy: -25.890
bonds (distance) P-C4' energy: -21.346
flat angles C4'-P-C4' energy: -27.922
flat angles P-C4'-P energy: -19.156
tors. eta vs tors. theta energy: -45.388
Dist. restrs. and SS energy: 1.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.060 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 480
Temperature: 0.900000
Total energy: -590.343093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.343093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.449283 (E_RNA)
where:
Base-Base interactions energy: -426.169
where: short stacking energy: -166.442
Base-Backbone interact. energy: -0.001
local terms energy: -164.279248
where:
bonds (distance) C4'-P energy: -30.862
bonds (distance) P-C4' energy: -25.726
flat angles C4'-P-C4' energy: -33.509
flat angles P-C4'-P energy: -26.555
tors. eta vs tors. theta energy: -47.628
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: 5
=====================================
Write number: 480
Temperature: 0.950000
Total energy: -593.285911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.285911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.324355 (E_RNA)
where:
Base-Base interactions energy: -427.224
where: short stacking energy: -170.262
Base-Backbone interact. energy: -0.007
local terms energy: -166.092731
where:
bonds (distance) C4'-P energy: -28.214
bonds (distance) P-C4' energy: -27.663
flat angles C4'-P-C4' energy: -35.126
flat angles P-C4'-P energy: -27.640
tors. eta vs tors. theta energy: -47.451
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: 7
=====================================
Write number: 480
Temperature: 1.000000
Total energy: -578.930867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.930867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.125589 (E_RNA)
where:
Base-Base interactions energy: -424.939
where: short stacking energy: -170.266
Base-Backbone interact. energy: -0.000
local terms energy: -155.890768
where:
bonds (distance) C4'-P energy: -24.611
bonds (distance) P-C4' energy: -28.431
flat angles C4'-P-C4' energy: -31.923
flat angles P-C4'-P energy: -25.483
tors. eta vs tors. theta energy: -45.442
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.704 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 480
Temperature: 1.050000
Total energy: -578.328031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.328031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.390498 (E_RNA)
where:
Base-Base interactions energy: -423.475
where: short stacking energy: -170.377
Base-Backbone interact. energy: -0.001
local terms energy: -155.011007
where:
bonds (distance) C4'-P energy: -28.230
bonds (distance) P-C4' energy: -26.068
flat angles C4'-P-C4' energy: -29.677
flat angles P-C4'-P energy: -23.203
tors. eta vs tors. theta energy: -47.833
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 480
Temperature: 1.100000
Total energy: -558.829468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.829468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.302012 (E_RNA)
where:
Base-Base interactions energy: -404.658
where: short stacking energy: -165.460
Base-Backbone interact. energy: -0.665
local terms energy: -154.289170
where:
bonds (distance) C4'-P energy: -29.530
bonds (distance) P-C4' energy: -24.302
flat angles C4'-P-C4' energy: -31.126
flat angles P-C4'-P energy: -22.403
tors. eta vs tors. theta energy: -46.928
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 480
Temperature: 1.150000
Total energy: -552.169099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.169099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.727194 (E_RNA)
where:
Base-Base interactions energy: -401.138
where: short stacking energy: -157.990
Base-Backbone interact. energy: 2.040
local terms energy: -153.629783
where:
bonds (distance) C4'-P energy: -23.054
bonds (distance) P-C4' energy: -27.436
flat angles C4'-P-C4' energy: -31.245
flat angles P-C4'-P energy: -22.607
tors. eta vs tors. theta energy: -49.287
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: 9
=====================================
Write number: 480
Temperature: 1.200000
Total energy: -559.455872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.455872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.653350 (E_RNA)
where:
Base-Base interactions energy: -406.799
where: short stacking energy: -162.332
Base-Backbone interact. energy: -0.867
local terms energy: -151.987745
where:
bonds (distance) C4'-P energy: -27.147
bonds (distance) P-C4' energy: -25.177
flat angles C4'-P-C4' energy: -29.208
flat angles P-C4'-P energy: -23.017
tors. eta vs tors. theta energy: -47.439
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: 8, replica: 8
=====================================
Write number: 480
Temperature: 1.250000
Total energy: -537.424197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.424197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.743031 (E_RNA)
where:
Base-Base interactions energy: -384.355
where: short stacking energy: -155.235
Base-Backbone interact. energy: -0.004
local terms energy: -153.383929
where:
bonds (distance) C4'-P energy: -27.456
bonds (distance) P-C4' energy: -27.775
flat angles C4'-P-C4' energy: -31.189
flat angles P-C4'-P energy: -19.841
tors. eta vs tors. theta energy: -47.123
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 480
Temperature: 1.300000
Total energy: -529.837491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.837491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.188335 (E_RNA)
where:
Base-Base interactions energy: -382.074
where: short stacking energy: -149.365
Base-Backbone interact. energy: -1.202
local terms energy: -146.912340
where:
bonds (distance) C4'-P energy: -27.387
bonds (distance) P-C4' energy: -29.183
flat angles C4'-P-C4' energy: -29.786
flat angles P-C4'-P energy: -14.986
tors. eta vs tors. theta energy: -45.570
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 480
Temperature: 1.350000
Total energy: -520.183645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.183645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.238582 (E_RNA)
where:
Base-Base interactions energy: -387.899
where: short stacking energy: -151.002
Base-Backbone interact. energy: -0.053
local terms energy: -134.833937
where:
bonds (distance) C4'-P energy: -17.102
bonds (distance) P-C4' energy: -24.401
flat angles C4'-P-C4' energy: -28.672
flat angles P-C4'-P energy: -18.907
tors. eta vs tors. theta energy: -45.751
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.547 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 481
Temperature: 0.900000
Total energy: -596.416429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.416429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.556581 (E_RNA)
where:
Base-Base interactions energy: -429.538
where: short stacking energy: -173.365
Base-Backbone interact. energy: -0.590
local terms energy: -166.428940
where:
bonds (distance) C4'-P energy: -31.054
bonds (distance) P-C4' energy: -23.958
flat angles C4'-P-C4' energy: -34.264
flat angles P-C4'-P energy: -23.673
tors. eta vs tors. theta energy: -53.480
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 481
Temperature: 0.950000
Total energy: -584.303173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.303173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.517644 (E_RNA)
where:
Base-Base interactions energy: -422.155
where: short stacking energy: -166.731
Base-Backbone interact. energy: -0.042
local terms energy: -162.319950
where:
bonds (distance) C4'-P energy: -27.470
bonds (distance) P-C4' energy: -28.163
flat angles C4'-P-C4' energy: -33.519
flat angles P-C4'-P energy: -26.439
tors. eta vs tors. theta energy: -46.730
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 481
Temperature: 1.000000
Total energy: -577.347396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.347396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.380381 (E_RNA)
where:
Base-Base interactions energy: -419.613
where: short stacking energy: -162.559
Base-Backbone interact. energy: -0.018
local terms energy: -157.749512
where:
bonds (distance) C4'-P energy: -28.871
bonds (distance) P-C4' energy: -30.938
flat angles C4'-P-C4' energy: -31.714
flat angles P-C4'-P energy: -19.294
tors. eta vs tors. theta energy: -46.933
Dist. restrs. and SS energy: 0.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 481
Temperature: 1.050000
Total energy: -582.556413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.556413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.874732 (E_RNA)
where:
Base-Base interactions energy: -421.212
where: short stacking energy: -171.000
Base-Backbone interact. energy: -0.003
local terms energy: -161.681134
where:
bonds (distance) C4'-P energy: -26.522
bonds (distance) P-C4' energy: -24.403
flat angles C4'-P-C4' energy: -36.226
flat angles P-C4'-P energy: -24.918
tors. eta vs tors. theta energy: -49.612
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 481
Temperature: 1.100000
Total energy: -554.665811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.665811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.027116 (E_RNA)
where:
Base-Base interactions energy: -409.036
where: short stacking energy: -162.730
Base-Backbone interact. energy: -0.015
local terms energy: -145.975618
where:
bonds (distance) C4'-P energy: -23.984
bonds (distance) P-C4' energy: -24.051
flat angles C4'-P-C4' energy: -33.789
flat angles P-C4'-P energy: -16.772
tors. eta vs tors. theta energy: -47.379
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 481
Temperature: 1.150000
Total energy: -555.047247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.047247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.531146 (E_RNA)
where:
Base-Base interactions energy: -401.316
where: short stacking energy: -161.246
Base-Backbone interact. energy: -0.575
local terms energy: -153.639837
where:
bonds (distance) C4'-P energy: -28.573
bonds (distance) P-C4' energy: -26.741
flat angles C4'-P-C4' energy: -26.927
flat angles P-C4'-P energy: -25.243
tors. eta vs tors. theta energy: -46.155
Dist. restrs. and SS energy: 0.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 481
Temperature: 1.200000
Total energy: -552.719216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.719216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.336075 (E_RNA)
where:
Base-Base interactions energy: -398.127
where: short stacking energy: -153.728
Base-Backbone interact. energy: -0.845
local terms energy: -154.363756
where:
bonds (distance) C4'-P energy: -25.864
bonds (distance) P-C4' energy: -29.815
flat angles C4'-P-C4' energy: -29.967
flat angles P-C4'-P energy: -22.591
tors. eta vs tors. theta energy: -46.126
Dist. restrs. and SS energy: 0.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 481
Temperature: 1.250000
Total energy: -530.933060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.933060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.150738 (E_RNA)
where:
Base-Base interactions energy: -385.822
where: short stacking energy: -149.442
Base-Backbone interact. energy: -0.253
local terms energy: -145.076221
where:
bonds (distance) C4'-P energy: -28.984
bonds (distance) P-C4' energy: -26.134
flat angles C4'-P-C4' energy: -27.565
flat angles P-C4'-P energy: -18.454
tors. eta vs tors. theta energy: -43.939
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: 8
=====================================
Write number: 481
Temperature: 1.300000
Total energy: -523.513581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.513581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.613391 (E_RNA)
where:
Base-Base interactions energy: -393.716
where: short stacking energy: -152.391
Base-Backbone interact. energy: -0.015
local terms energy: -129.882205
where:
bonds (distance) C4'-P energy: -21.761
bonds (distance) P-C4' energy: -18.593
flat angles C4'-P-C4' energy: -23.535
flat angles P-C4'-P energy: -18.036
tors. eta vs tors. theta energy: -47.957
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: 10, replica: 10
=====================================
Write number: 481
Temperature: 1.350000
Total energy: -496.935382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.935382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.136421 (E_RNA)
where:
Base-Base interactions energy: -376.191
where: short stacking energy: -143.643
Base-Backbone interact. energy: -0.118
local terms energy: -120.827996
where:
bonds (distance) C4'-P energy: -20.029
bonds (distance) P-C4' energy: -14.745
flat angles C4'-P-C4' energy: -29.707
flat angles P-C4'-P energy: -14.717
tors. eta vs tors. theta energy: -41.630
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: 1, replica: 1
=====================================
Write number: 482
Temperature: 0.900000
Total energy: -592.682600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.682600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.733689 (E_RNA)
where:
Base-Base interactions energy: -430.465
where: short stacking energy: -169.085
Base-Backbone interact. energy: -0.002
local terms energy: -162.266994
where:
bonds (distance) C4'-P energy: -25.984
bonds (distance) P-C4' energy: -27.661
flat angles C4'-P-C4' energy: -34.053
flat angles P-C4'-P energy: -25.183
tors. eta vs tors. theta energy: -49.385
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: 2, replica: 5
=====================================
Write number: 482
Temperature: 0.950000
Total energy: -586.732241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.732241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.910796 (E_RNA)
where:
Base-Base interactions energy: -419.677
where: short stacking energy: -170.330
Base-Backbone interact. energy: -0.369
local terms energy: -166.864971
where:
bonds (distance) C4'-P energy: -28.397
bonds (distance) P-C4' energy: -30.170
flat angles C4'-P-C4' energy: -34.250
flat angles P-C4'-P energy: -23.980
tors. eta vs tors. theta energy: -50.068
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 482
Temperature: 1.000000
Total energy: -583.417475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.417475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.745187 (E_RNA)
where:
Base-Base interactions energy: -414.153
where: short stacking energy: -168.422
Base-Backbone interact. energy: -0.044
local terms energy: -169.547604
where:
bonds (distance) C4'-P energy: -27.124
bonds (distance) P-C4' energy: -32.105
flat angles C4'-P-C4' energy: -35.589
flat angles P-C4'-P energy: -25.051
tors. eta vs tors. theta energy: -49.680
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: 7
=====================================
Write number: 482
Temperature: 1.050000
Total energy: -571.277232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.277232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.545056 (E_RNA)
where:
Base-Base interactions energy: -420.259
where: short stacking energy: -164.425
Base-Backbone interact. energy: -0.044
local terms energy: -154.084843
where:
bonds (distance) C4'-P energy: -24.814
bonds (distance) P-C4' energy: -25.322
flat angles C4'-P-C4' energy: -31.989
flat angles P-C4'-P energy: -22.002
tors. eta vs tors. theta energy: -49.957
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.843 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 482
Temperature: 1.100000
Total energy: -573.701502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.701502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.038247 (E_RNA)
where:
Base-Base interactions energy: -420.465
where: short stacking energy: -168.565
Base-Backbone interact. energy: -0.004
local terms energy: -153.570114
where:
bonds (distance) C4'-P energy: -28.429
bonds (distance) P-C4' energy: -20.361
flat angles C4'-P-C4' energy: -32.604
flat angles P-C4'-P energy: -24.062
tors. eta vs tors. theta energy: -48.114
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 482
Temperature: 1.150000
Total energy: -545.429817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.429817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.661791 (E_RNA)
where:
Base-Base interactions energy: -395.950
where: short stacking energy: -153.671
Base-Backbone interact. energy: -0.106
local terms energy: -149.606401
where:
bonds (distance) C4'-P energy: -23.144
bonds (distance) P-C4' energy: -30.550
flat angles C4'-P-C4' energy: -33.071
flat angles P-C4'-P energy: -19.101
tors. eta vs tors. theta energy: -43.741
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 482
Temperature: 1.200000
Total energy: -531.699401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.699401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.005430 (E_RNA)
where:
Base-Base interactions energy: -385.526
where: short stacking energy: -149.465
Base-Backbone interact. energy: -0.038
local terms energy: -149.638905
where:
bonds (distance) C4'-P energy: -26.559
bonds (distance) P-C4' energy: -26.990
flat angles C4'-P-C4' energy: -29.879
flat angles P-C4'-P energy: -21.363
tors. eta vs tors. theta energy: -44.848
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.197 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 482
Temperature: 1.250000
Total energy: -533.275375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.275375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.571696 (E_RNA)
where:
Base-Base interactions energy: -397.969
where: short stacking energy: -151.664
Base-Backbone interact. energy: -0.004
local terms energy: -135.598618
where:
bonds (distance) C4'-P energy: -22.714
bonds (distance) P-C4' energy: -25.726
flat angles C4'-P-C4' energy: -27.445
flat angles P-C4'-P energy: -15.104
tors. eta vs tors. theta energy: -44.609
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 482
Temperature: 1.300000
Total energy: -530.257852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.257852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.527307 (E_RNA)
where:
Base-Base interactions energy: -390.742
where: short stacking energy: -151.292
Base-Backbone interact. energy: -0.002
local terms energy: -139.783994
where:
bonds (distance) C4'-P energy: -20.225
bonds (distance) P-C4' energy: -29.423
flat angles C4'-P-C4' energy: -28.207
flat angles P-C4'-P energy: -20.228
tors. eta vs tors. theta energy: -41.702
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: 10, replica: 10
=====================================
Write number: 482
Temperature: 1.350000
Total energy: -488.815068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.815068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.468794 (E_RNA)
where:
Base-Base interactions energy: -369.139
where: short stacking energy: -143.239
Base-Backbone interact. energy: -0.692
local terms energy: -119.637417
where:
bonds (distance) C4'-P energy: -18.960
bonds (distance) P-C4' energy: -26.735
flat angles C4'-P-C4' energy: -20.051
flat angles P-C4'-P energy: -16.220
tors. eta vs tors. theta energy: -37.671
Dist. restrs. and SS energy: 0.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 483
Temperature: 0.900000
Total energy: -590.744340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.744340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.823039 (E_RNA)
where:
Base-Base interactions energy: -425.712
where: short stacking energy: -172.839
Base-Backbone interact. energy: -0.002
local terms energy: -165.108331
where:
bonds (distance) C4'-P energy: -29.753
bonds (distance) P-C4' energy: -29.272
flat angles C4'-P-C4' energy: -31.838
flat angles P-C4'-P energy: -24.167
tors. eta vs tors. theta energy: -50.079
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: 2, replica: 2
=====================================
Write number: 483
Temperature: 0.950000
Total energy: -582.687385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.687385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.995552 (E_RNA)
where:
Base-Base interactions energy: -422.128
where: short stacking energy: -172.481
Base-Backbone interact. energy: -0.292
local terms energy: -160.575255
where:
bonds (distance) C4'-P energy: -29.759
bonds (distance) P-C4' energy: -24.908
flat angles C4'-P-C4' energy: -31.236
flat angles P-C4'-P energy: -25.223
tors. eta vs tors. theta energy: -49.449
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 483
Temperature: 1.000000
Total energy: -577.107909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.107909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.299788 (E_RNA)
where:
Base-Base interactions energy: -415.810
where: short stacking energy: -167.540
Base-Backbone interact. energy: -0.222
local terms energy: -161.267796
where:
bonds (distance) C4'-P energy: -26.107
bonds (distance) P-C4' energy: -27.798
flat angles C4'-P-C4' energy: -32.899
flat angles P-C4'-P energy: -24.748
tors. eta vs tors. theta energy: -49.716
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 483
Temperature: 1.050000
Total energy: -565.290588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.290588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.772338 (E_RNA)
where:
Base-Base interactions energy: -415.265
where: short stacking energy: -165.561
Base-Backbone interact. energy: -0.033
local terms energy: -150.474110
where:
bonds (distance) C4'-P energy: -25.633
bonds (distance) P-C4' energy: -26.173
flat angles C4'-P-C4' energy: -30.446
flat angles P-C4'-P energy: -20.693
tors. eta vs tors. theta energy: -47.528
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 483
Temperature: 1.100000
Total energy: -558.912230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.912230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.912230 (E_RNA)
where:
Base-Base interactions energy: -416.912
where: short stacking energy: -172.469
Base-Backbone interact. energy: -0.001
local terms energy: -142.817252
where:
bonds (distance) C4'-P energy: -18.319
bonds (distance) P-C4' energy: -24.557
flat angles C4'-P-C4' energy: -31.981
flat angles P-C4'-P energy: -20.192
tors. eta vs tors. theta energy: -47.768
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.818 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 483
Temperature: 1.150000
Total energy: -553.784719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.784719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.913445 (E_RNA)
where:
Base-Base interactions energy: -400.495
where: short stacking energy: -159.956
Base-Backbone interact. energy: -0.002
local terms energy: -153.416289
where:
bonds (distance) C4'-P energy: -22.554
bonds (distance) P-C4' energy: -27.478
flat angles C4'-P-C4' energy: -30.642
flat angles P-C4'-P energy: -26.025
tors. eta vs tors. theta energy: -46.716
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 483
Temperature: 1.200000
Total energy: -543.687169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.687169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.180214 (E_RNA)
where:
Base-Base interactions energy: -395.266
where: short stacking energy: -160.591
Base-Backbone interact. energy: -0.005
local terms energy: -149.157095
where:
bonds (distance) C4'-P energy: -15.206
bonds (distance) P-C4' energy: -27.322
flat angles C4'-P-C4' energy: -33.269
flat angles P-C4'-P energy: -24.211
tors. eta vs tors. theta energy: -49.149
Dist. restrs. and SS energy: 0.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 483
Temperature: 1.250000
Total energy: -535.964137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.964137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.440159 (E_RNA)
where:
Base-Base interactions energy: -389.036
where: short stacking energy: -150.396
Base-Backbone interact. energy: -0.554
local terms energy: -146.850424
where:
bonds (distance) C4'-P energy: -19.374
bonds (distance) P-C4' energy: -25.349
flat angles C4'-P-C4' energy: -32.911
flat angles P-C4'-P energy: -21.322
tors. eta vs tors. theta energy: -47.894
Dist. restrs. and SS energy: 0.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 483
Temperature: 1.300000
Total energy: -530.092801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.092801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.287407 (E_RNA)
where:
Base-Base interactions energy: -387.939
where: short stacking energy: -151.405
Base-Backbone interact. energy: -0.020
local terms energy: -142.328893
where:
bonds (distance) C4'-P energy: -26.819
bonds (distance) P-C4' energy: -28.825
flat angles C4'-P-C4' energy: -31.004
flat angles P-C4'-P energy: -12.670
tors. eta vs tors. theta energy: -43.011
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: 10, replica: 10
=====================================
Write number: 483
Temperature: 1.350000
Total energy: -474.244280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.244280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.122596 (E_RNA)
where:
Base-Base interactions energy: -356.024
where: short stacking energy: -135.587
Base-Backbone interact. energy: -0.356
local terms energy: -119.517969
where:
bonds (distance) C4'-P energy: -20.013
bonds (distance) P-C4' energy: -27.635
flat angles C4'-P-C4' energy: -23.474
flat angles P-C4'-P energy: -17.748
tors. eta vs tors. theta energy: -30.648
Dist. restrs. and SS energy: 0.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.775 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 484
Temperature: 0.900000
Total energy: -596.071650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.071650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.320175 (E_RNA)
where:
Base-Base interactions energy: -430.253
where: short stacking energy: -171.026
Base-Backbone interact. energy: -0.127
local terms energy: -165.940891
where:
bonds (distance) C4'-P energy: -31.231
bonds (distance) P-C4' energy: -31.132
flat angles C4'-P-C4' energy: -33.245
flat angles P-C4'-P energy: -21.495
tors. eta vs tors. theta energy: -48.838
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: 484
Temperature: 0.950000
Total energy: -584.772569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.772569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.202813 (E_RNA)
where:
Base-Base interactions energy: -418.580
where: short stacking energy: -162.991
Base-Backbone interact. energy: -0.018
local terms energy: -166.719664
where:
bonds (distance) C4'-P energy: -28.635
bonds (distance) P-C4' energy: -31.741
flat angles C4'-P-C4' energy: -34.340
flat angles P-C4'-P energy: -25.924
tors. eta vs tors. theta energy: -46.080
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 484
Temperature: 1.000000
Total energy: -575.255658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.255658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.513650 (E_RNA)
where:
Base-Base interactions energy: -419.896
where: short stacking energy: -168.305
Base-Backbone interact. energy: -0.531
local terms energy: -155.087017
where:
bonds (distance) C4'-P energy: -25.196
bonds (distance) P-C4' energy: -24.471
flat angles C4'-P-C4' energy: -35.851
flat angles P-C4'-P energy: -19.871
tors. eta vs tors. theta energy: -49.698
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: 4, replica: 9
=====================================
Write number: 484
Temperature: 1.050000
Total energy: -560.027151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.027151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.321458 (E_RNA)
where:
Base-Base interactions energy: -403.723
where: short stacking energy: -159.831
Base-Backbone interact. energy: -0.576
local terms energy: -156.022503
where:
bonds (distance) C4'-P energy: -29.244
bonds (distance) P-C4' energy: -26.669
flat angles C4'-P-C4' energy: -29.928
flat angles P-C4'-P energy: -25.259
tors. eta vs tors. theta energy: -44.922
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: 7
=====================================
Write number: 484
Temperature: 1.100000
Total energy: -558.798045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.798045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.009606 (E_RNA)
where:
Base-Base interactions energy: -410.791
where: short stacking energy: -162.167
Base-Backbone interact. energy: -0.001
local terms energy: -149.690633
where:
bonds (distance) C4'-P energy: -28.495
bonds (distance) P-C4' energy: -26.466
flat angles C4'-P-C4' energy: -28.863
flat angles P-C4'-P energy: -20.036
tors. eta vs tors. theta energy: -45.829
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.473 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 484
Temperature: 1.150000
Total energy: -558.867748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.867748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.132238 (E_RNA)
where:
Base-Base interactions energy: -412.237
where: short stacking energy: -162.191
Base-Backbone interact. energy: -0.156
local terms energy: -146.739496
where:
bonds (distance) C4'-P energy: -23.871
bonds (distance) P-C4' energy: -23.312
flat angles C4'-P-C4' energy: -29.476
flat angles P-C4'-P energy: -24.476
tors. eta vs tors. theta energy: -45.606
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 484
Temperature: 1.200000
Total energy: -536.108924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.108924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.450699 (E_RNA)
where:
Base-Base interactions energy: -393.873
where: short stacking energy: -153.063
Base-Backbone interact. energy: -1.042
local terms energy: -141.536214
where:
bonds (distance) C4'-P energy: -17.108
bonds (distance) P-C4' energy: -25.211
flat angles C4'-P-C4' energy: -29.577
flat angles P-C4'-P energy: -22.747
tors. eta vs tors. theta energy: -46.893
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 484
Temperature: 1.250000
Total energy: -532.464303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.464303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.645181 (E_RNA)
where:
Base-Base interactions energy: -384.498
where: short stacking energy: -153.447
Base-Backbone interact. energy: -0.757
local terms energy: -147.391008
where:
bonds (distance) C4'-P energy: -23.411
bonds (distance) P-C4' energy: -26.131
flat angles C4'-P-C4' energy: -29.838
flat angles P-C4'-P energy: -23.691
tors. eta vs tors. theta energy: -44.321
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: 9, replica: 10
=====================================
Write number: 484
Temperature: 1.300000
Total energy: -508.151990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.151990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.317663 (E_RNA)
where:
Base-Base interactions energy: -381.911
where: short stacking energy: -147.387
Base-Backbone interact. energy: -0.264
local terms energy: -126.328050
where:
bonds (distance) C4'-P energy: -16.635
bonds (distance) P-C4' energy: -15.622
flat angles C4'-P-C4' energy: -31.788
flat angles P-C4'-P energy: -19.981
tors. eta vs tors. theta energy: -42.301
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 484
Temperature: 1.350000
Total energy: -510.768868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.768868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.309031 (E_RNA)
where:
Base-Base interactions energy: -374.581
where: short stacking energy: -142.846
Base-Backbone interact. energy: -0.014
local terms energy: -136.713527
where:
bonds (distance) C4'-P energy: -18.076
bonds (distance) P-C4' energy: -27.471
flat angles C4'-P-C4' energy: -29.376
flat angles P-C4'-P energy: -20.965
tors. eta vs tors. theta energy: -40.826
Dist. restrs. and SS energy: 0.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 485
Temperature: 0.900000
Total energy: -602.293021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.293021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.395607 (E_RNA)
where:
Base-Base interactions energy: -434.346
where: short stacking energy: -172.971
Base-Backbone interact. energy: -0.041
local terms energy: -168.008398
where:
bonds (distance) C4'-P energy: -28.391
bonds (distance) P-C4' energy: -30.317
flat angles C4'-P-C4' energy: -32.799
flat angles P-C4'-P energy: -24.842
tors. eta vs tors. theta energy: -51.660
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: 5
=====================================
Write number: 485
Temperature: 0.950000
Total energy: -580.725583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.725583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.817473 (E_RNA)
where:
Base-Base interactions energy: -421.118
where: short stacking energy: -166.333
Base-Backbone interact. energy: -0.002
local terms energy: -159.697318
where:
bonds (distance) C4'-P energy: -28.606
bonds (distance) P-C4' energy: -24.681
flat angles C4'-P-C4' energy: -33.355
flat angles P-C4'-P energy: -26.514
tors. eta vs tors. theta energy: -46.540
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: 3, replica: 1
=====================================
Write number: 485
Temperature: 1.000000
Total energy: -592.327505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.327505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.426801 (E_RNA)
where:
Base-Base interactions energy: -431.223
where: short stacking energy: -173.311
Base-Backbone interact. energy: -0.041
local terms energy: -161.162672
where:
bonds (distance) C4'-P energy: -23.152
bonds (distance) P-C4' energy: -27.961
flat angles C4'-P-C4' energy: -34.819
flat angles P-C4'-P energy: -22.357
tors. eta vs tors. theta energy: -52.875
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: 7
=====================================
Write number: 485
Temperature: 1.050000
Total energy: -559.690882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.690882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.996159 (E_RNA)
where:
Base-Base interactions energy: -406.402
where: short stacking energy: -163.919
Base-Backbone interact. energy: -0.001
local terms energy: -153.593425
where:
bonds (distance) C4'-P energy: -26.619
bonds (distance) P-C4' energy: -28.889
flat angles C4'-P-C4' energy: -32.858
flat angles P-C4'-P energy: -17.954
tors. eta vs tors. theta energy: -47.273
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: 9
=====================================
Write number: 485
Temperature: 1.100000
Total energy: -563.823710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.823710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.964391 (E_RNA)
where:
Base-Base interactions energy: -415.268
where: short stacking energy: -162.505
Base-Backbone interact. energy: -0.045
local terms energy: -148.763446
where:
bonds (distance) C4'-P energy: -23.303
bonds (distance) P-C4' energy: -29.696
flat angles C4'-P-C4' energy: -27.810
flat angles P-C4'-P energy: -22.473
tors. eta vs tors. theta energy: -45.482
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 485
Temperature: 1.150000
Total energy: -556.339993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.339993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.675285 (E_RNA)
where:
Base-Base interactions energy: -400.447
where: short stacking energy: -163.287
Base-Backbone interact. energy: -0.006
local terms energy: -156.221842
where:
bonds (distance) C4'-P energy: -24.360
bonds (distance) P-C4' energy: -29.226
flat angles C4'-P-C4' energy: -32.529
flat angles P-C4'-P energy: -23.197
tors. eta vs tors. theta energy: -46.909
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 485
Temperature: 1.200000
Total energy: -539.577981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.577981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.720966 (E_RNA)
where:
Base-Base interactions energy: -402.349
where: short stacking energy: -157.432
Base-Backbone interact. energy: -0.337
local terms energy: -137.035338
where:
bonds (distance) C4'-P energy: -19.126
bonds (distance) P-C4' energy: -21.285
flat angles C4'-P-C4' energy: -27.324
flat angles P-C4'-P energy: -21.534
tors. eta vs tors. theta energy: -47.766
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: 10
=====================================
Write number: 485
Temperature: 1.250000
Total energy: -525.592874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.592874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.857527 (E_RNA)
where:
Base-Base interactions energy: -379.331
where: short stacking energy: -150.715
Base-Backbone interact. energy: -0.249
local terms energy: -147.796899
where:
bonds (distance) C4'-P energy: -29.596
bonds (distance) P-C4' energy: -30.362
flat angles C4'-P-C4' energy: -24.582
flat angles P-C4'-P energy: -21.241
tors. eta vs tors. theta energy: -42.016
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.519 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 485
Temperature: 1.300000
Total energy: -540.102598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.102598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.609339 (E_RNA)
where:
Base-Base interactions energy: -393.329
where: short stacking energy: -158.820
Base-Backbone interact. energy: -0.029
local terms energy: -148.587708
where:
bonds (distance) C4'-P energy: -27.782
bonds (distance) P-C4' energy: -25.254
flat angles C4'-P-C4' energy: -29.898
flat angles P-C4'-P energy: -20.059
tors. eta vs tors. theta energy: -45.594
Dist. restrs. and SS energy: 0.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.336 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 485
Temperature: 1.350000
Total energy: -505.734849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.734849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.482347 (E_RNA)
where:
Base-Base interactions energy: -370.808
where: short stacking energy: -148.089
Base-Backbone interact. energy: -0.634
local terms energy: -135.040490
where:
bonds (distance) C4'-P energy: -17.652
bonds (distance) P-C4' energy: -30.872
flat angles C4'-P-C4' energy: -26.107
flat angles P-C4'-P energy: -17.288
tors. eta vs tors. theta energy: -43.121
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: 1, replica: 2
=====================================
Write number: 486
Temperature: 0.900000
Total energy: -580.781777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.781777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.294021 (E_RNA)
where:
Base-Base interactions energy: -423.935
where: short stacking energy: -171.620
Base-Backbone interact. energy: -0.043
local terms energy: -157.315753
where:
bonds (distance) C4'-P energy: -21.602
bonds (distance) P-C4' energy: -28.379
flat angles C4'-P-C4' energy: -32.719
flat angles P-C4'-P energy: -25.367
tors. eta vs tors. theta energy: -49.249
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: 2, replica: 5
=====================================
Write number: 486
Temperature: 0.950000
Total energy: -571.538783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.538783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.818409 (E_RNA)
where:
Base-Base interactions energy: -423.104
where: short stacking energy: -177.220
Base-Backbone interact. energy: -0.161
local terms energy: -148.553720
where:
bonds (distance) C4'-P energy: -30.403
bonds (distance) P-C4' energy: -24.636
flat angles C4'-P-C4' energy: -28.227
flat angles P-C4'-P energy: -16.910
tors. eta vs tors. theta energy: -48.377
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 486
Temperature: 1.000000
Total energy: -586.393999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.393999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.586881 (E_RNA)
where:
Base-Base interactions energy: -420.447
where: short stacking energy: -170.467
Base-Backbone interact. energy: -0.001
local terms energy: -166.138791
where:
bonds (distance) C4'-P energy: -27.576
bonds (distance) P-C4' energy: -28.555
flat angles C4'-P-C4' energy: -34.753
flat angles P-C4'-P energy: -25.237
tors. eta vs tors. theta energy: -50.016
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 486
Temperature: 1.050000
Total energy: -563.964390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.964390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.439595 (E_RNA)
where:
Base-Base interactions energy: -411.716
where: short stacking energy: -164.805
Base-Backbone interact. energy: -0.001
local terms energy: -152.722512
where:
bonds (distance) C4'-P energy: -19.719
bonds (distance) P-C4' energy: -26.905
flat angles C4'-P-C4' energy: -33.441
flat angles P-C4'-P energy: -22.872
tors. eta vs tors. theta energy: -49.787
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: 9
=====================================
Write number: 486
Temperature: 1.100000
Total energy: -555.915173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.915173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.334000 (E_RNA)
where:
Base-Base interactions energy: -404.727
where: short stacking energy: -162.453
Base-Backbone interact. energy: -0.395
local terms energy: -151.211815
where:
bonds (distance) C4'-P energy: -23.281
bonds (distance) P-C4' energy: -31.059
flat angles C4'-P-C4' energy: -27.591
flat angles P-C4'-P energy: -22.666
tors. eta vs tors. theta energy: -46.615
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 486
Temperature: 1.150000
Total energy: -547.894853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.894853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.359339 (E_RNA)
where:
Base-Base interactions energy: -396.225
where: short stacking energy: -153.906
Base-Backbone interact. energy: -0.003
local terms energy: -152.543461
where:
bonds (distance) C4'-P energy: -25.405
bonds (distance) P-C4' energy: -30.332
flat angles C4'-P-C4' energy: -28.813
flat angles P-C4'-P energy: -20.219
tors. eta vs tors. theta energy: -47.774
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 486
Temperature: 1.200000
Total energy: -535.671844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.671844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.036583 (E_RNA)
where:
Base-Base interactions energy: -398.824
where: short stacking energy: -151.483
Base-Backbone interact. energy: -0.088
local terms energy: -137.124355
where:
bonds (distance) C4'-P energy: -23.874
bonds (distance) P-C4' energy: -19.455
flat angles C4'-P-C4' energy: -27.981
flat angles P-C4'-P energy: -22.697
tors. eta vs tors. theta energy: -43.117
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: 10
=====================================
Write number: 486
Temperature: 1.250000
Total energy: -517.744606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.744606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.212304 (E_RNA)
where:
Base-Base interactions energy: -391.878
where: short stacking energy: -152.635
Base-Backbone interact. energy: -0.143
local terms energy: -127.109229
where:
bonds (distance) C4'-P energy: -17.187
bonds (distance) P-C4' energy: -22.626
flat angles C4'-P-C4' energy: -24.601
flat angles P-C4'-P energy: -18.693
tors. eta vs tors. theta energy: -44.001
Dist. restrs. and SS energy: 0.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.918 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 486
Temperature: 1.300000
Total energy: -522.069769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.069769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.568736 (E_RNA)
where:
Base-Base interactions energy: -384.189
where: short stacking energy: -153.103
Base-Backbone interact. energy: -0.029
local terms energy: -138.350699
where:
bonds (distance) C4'-P energy: -22.038
bonds (distance) P-C4' energy: -25.097
flat angles C4'-P-C4' energy: -24.949
flat angles P-C4'-P energy: -18.466
tors. eta vs tors. theta energy: -47.801
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: 4
=====================================
Write number: 486
Temperature: 1.350000
Total energy: -508.621494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.621494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.035993 (E_RNA)
where:
Base-Base interactions energy: -369.487
where: short stacking energy: -143.050
Base-Backbone interact. energy: -0.041
local terms energy: -139.507745
where:
bonds (distance) C4'-P energy: -19.413
bonds (distance) P-C4' energy: -24.744
flat angles C4'-P-C4' energy: -32.796
flat angles P-C4'-P energy: -18.095
tors. eta vs tors. theta energy: -44.460
Dist. restrs. and SS energy: 0.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 487
Temperature: 0.900000
Total energy: -581.850477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.850477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.013684 (E_RNA)
where:
Base-Base interactions energy: -420.219
where: short stacking energy: -165.858
Base-Backbone interact. energy: -0.000
local terms energy: -161.931735
where:
bonds (distance) C4'-P energy: -29.601
bonds (distance) P-C4' energy: -28.676
flat angles C4'-P-C4' energy: -31.252
flat angles P-C4'-P energy: -26.203
tors. eta vs tors. theta energy: -46.200
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 487
Temperature: 0.950000
Total energy: -587.076605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.076605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.176316 (E_RNA)
where:
Base-Base interactions energy: -425.112
where: short stacking energy: -173.832
Base-Backbone interact. energy: -0.008
local terms energy: -162.056684
where:
bonds (distance) C4'-P energy: -27.576
bonds (distance) P-C4' energy: -24.636
flat angles C4'-P-C4' energy: -33.166
flat angles P-C4'-P energy: -26.582
tors. eta vs tors. theta energy: -50.096
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: 5
=====================================
Write number: 487
Temperature: 1.000000
Total energy: -577.183873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.183873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.343692 (E_RNA)
where:
Base-Base interactions energy: -417.914
where: short stacking energy: -164.341
Base-Backbone interact. energy: -0.301
local terms energy: -159.128163
where:
bonds (distance) C4'-P energy: -28.110
bonds (distance) P-C4' energy: -28.462
flat angles C4'-P-C4' energy: -33.972
flat angles P-C4'-P energy: -22.553
tors. eta vs tors. theta energy: -46.031
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: 9
=====================================
Write number: 487
Temperature: 1.050000
Total energy: -561.800123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.800123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.829467 (E_RNA)
where:
Base-Base interactions energy: -404.856
where: short stacking energy: -156.647
Base-Backbone interact. energy: -0.256
local terms energy: -156.718127
where:
bonds (distance) C4'-P energy: -26.185
bonds (distance) P-C4' energy: -27.134
flat angles C4'-P-C4' energy: -35.347
flat angles P-C4'-P energy: -23.591
tors. eta vs tors. theta energy: -44.460
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: 7
=====================================
Write number: 487
Temperature: 1.100000
Total energy: -555.228030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.228030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.488431 (E_RNA)
where:
Base-Base interactions energy: -398.187
where: short stacking energy: -157.948
Base-Backbone interact. energy: -0.295
local terms energy: -157.006607
where:
bonds (distance) C4'-P energy: -26.592
bonds (distance) P-C4' energy: -31.534
flat angles C4'-P-C4' energy: -31.871
flat angles P-C4'-P energy: -21.465
tors. eta vs tors. theta energy: -45.544
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: 6
=====================================
Write number: 487
Temperature: 1.150000
Total energy: -545.931887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.931887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.224981 (E_RNA)
where:
Base-Base interactions energy: -395.852
where: short stacking energy: -159.015
Base-Backbone interact. energy: -0.006
local terms energy: -150.367121
where:
bonds (distance) C4'-P energy: -27.412
bonds (distance) P-C4' energy: -22.086
flat angles C4'-P-C4' energy: -31.916
flat angles P-C4'-P energy: -23.298
tors. eta vs tors. theta energy: -45.654
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: 7, replica: 3
=====================================
Write number: 487
Temperature: 1.200000
Total energy: -531.333143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.333143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.567952 (E_RNA)
where:
Base-Base interactions energy: -385.603
where: short stacking energy: -147.038
Base-Backbone interact. energy: -0.164
local terms energy: -145.801054
where:
bonds (distance) C4'-P energy: -26.276
bonds (distance) P-C4' energy: -24.453
flat angles C4'-P-C4' energy: -29.163
flat angles P-C4'-P energy: -23.828
tors. eta vs tors. theta energy: -42.080
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: 8, replica: 8
=====================================
Write number: 487
Temperature: 1.250000
Total energy: -528.714330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.714330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.154199 (E_RNA)
where:
Base-Base interactions energy: -399.671
where: short stacking energy: -159.021
Base-Backbone interact. energy: -0.001
local terms energy: -129.482922
where:
bonds (distance) C4'-P energy: -16.197
bonds (distance) P-C4' energy: -16.701
flat angles C4'-P-C4' energy: -31.965
flat angles P-C4'-P energy: -18.031
tors. eta vs tors. theta energy: -46.589
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: 10
=====================================
Write number: 487
Temperature: 1.300000
Total energy: -520.792184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.792184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.051089 (E_RNA)
where:
Base-Base interactions energy: -393.346
where: short stacking energy: -149.880
Base-Backbone interact. energy: 0.713
local terms energy: -130.350991
where:
bonds (distance) C4'-P energy: -23.560
bonds (distance) P-C4' energy: -24.697
flat angles C4'-P-C4' energy: -27.311
flat angles P-C4'-P energy: -9.309
tors. eta vs tors. theta energy: -45.474
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.933 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 487
Temperature: 1.350000
Total energy: -514.229912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.229912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.477003 (E_RNA)
where:
Base-Base interactions energy: -379.043
where: short stacking energy: -143.793
Base-Backbone interact. energy: -0.102
local terms energy: -135.332347
where:
bonds (distance) C4'-P energy: -20.934
bonds (distance) P-C4' energy: -21.377
flat angles C4'-P-C4' energy: -26.605
flat angles P-C4'-P energy: -23.352
tors. eta vs tors. theta energy: -43.064
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: 1, replica: 2
=====================================
Write number: 488
Temperature: 0.900000
Total energy: -593.043337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.043337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.253977 (E_RNA)
where:
Base-Base interactions energy: -433.767
where: short stacking energy: -176.450
Base-Backbone interact. energy: -0.001
local terms energy: -161.492231
where:
bonds (distance) C4'-P energy: -25.352
bonds (distance) P-C4' energy: -27.950
flat angles C4'-P-C4' energy: -33.875
flat angles P-C4'-P energy: -24.945
tors. eta vs tors. theta energy: -49.369
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.006 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 488
Temperature: 0.950000
Total energy: -581.113579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.113579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.173465 (E_RNA)
where:
Base-Base interactions energy: -413.128
where: short stacking energy: -160.057
Base-Backbone interact. energy: -0.043
local terms energy: -168.002752
where:
bonds (distance) C4'-P energy: -28.255
bonds (distance) P-C4' energy: -31.183
flat angles C4'-P-C4' energy: -33.252
flat angles P-C4'-P energy: -26.385
tors. eta vs tors. theta energy: -48.927
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: 5
=====================================
Write number: 488
Temperature: 1.000000
Total energy: -585.749367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.749367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.998560 (E_RNA)
where:
Base-Base interactions energy: -418.347
where: short stacking energy: -168.390
Base-Backbone interact. energy: -0.001
local terms energy: -167.650648
where:
bonds (distance) C4'-P energy: -28.312
bonds (distance) P-C4' energy: -28.906
flat angles C4'-P-C4' energy: -32.664
flat angles P-C4'-P energy: -26.822
tors. eta vs tors. theta energy: -50.946
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 488
Temperature: 1.050000
Total energy: -566.746877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.746877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.289452 (E_RNA)
where:
Base-Base interactions energy: -417.034
where: short stacking energy: -165.388
Base-Backbone interact. energy: -0.017
local terms energy: -151.023804
where:
bonds (distance) C4'-P energy: -20.449
bonds (distance) P-C4' energy: -30.558
flat angles C4'-P-C4' energy: -30.987
flat angles P-C4'-P energy: -22.188
tors. eta vs tors. theta energy: -46.842
Dist. restrs. and SS energy: 0.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.786 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 488
Temperature: 1.100000
Total energy: -557.791511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.791511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.996420 (E_RNA)
where:
Base-Base interactions energy: -400.106
where: short stacking energy: -158.377
Base-Backbone interact. energy: -0.001
local terms energy: -157.889792
where:
bonds (distance) C4'-P energy: -25.368
bonds (distance) P-C4' energy: -28.558
flat angles C4'-P-C4' energy: -29.653
flat angles P-C4'-P energy: -23.364
tors. eta vs tors. theta energy: -50.947
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 488
Temperature: 1.150000
Total energy: -551.958723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.958723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.240491 (E_RNA)
where:
Base-Base interactions energy: -408.916
where: short stacking energy: -161.825
Base-Backbone interact. energy: -0.042
local terms energy: -143.283342
where:
bonds (distance) C4'-P energy: -21.390
bonds (distance) P-C4' energy: -26.313
flat angles C4'-P-C4' energy: -26.014
flat angles P-C4'-P energy: -21.894
tors. eta vs tors. theta energy: -47.672
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: 488
Temperature: 1.200000
Total energy: -536.892488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.892488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.655912 (E_RNA)
where:
Base-Base interactions energy: -398.812
where: short stacking energy: -156.670
Base-Backbone interact. energy: -0.002
local terms energy: -138.842516
where:
bonds (distance) C4'-P energy: -22.799
bonds (distance) P-C4' energy: -21.352
flat angles C4'-P-C4' energy: -29.331
flat angles P-C4'-P energy: -17.719
tors. eta vs tors. theta energy: -47.641
Dist. restrs. and SS energy: 0.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 488
Temperature: 1.250000
Total energy: -541.090443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.090443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.879934 (E_RNA)
where:
Base-Base interactions energy: -393.206
where: short stacking energy: -157.367
Base-Backbone interact. energy: -0.760
local terms energy: -148.794547
where:
bonds (distance) C4'-P energy: -19.577
bonds (distance) P-C4' energy: -29.917
flat angles C4'-P-C4' energy: -32.809
flat angles P-C4'-P energy: -20.280
tors. eta vs tors. theta energy: -46.211
Dist. restrs. and SS energy: 0.789 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.880 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 488
Temperature: 1.300000
Total energy: -518.701181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.701181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.130945 (E_RNA)
where:
Base-Base interactions energy: -382.200
where: short stacking energy: -147.125
Base-Backbone interact. energy: -0.056
local terms energy: -136.873995
where:
bonds (distance) C4'-P energy: -26.917
bonds (distance) P-C4' energy: -23.324
flat angles C4'-P-C4' energy: -26.516
flat angles P-C4'-P energy: -21.552
tors. eta vs tors. theta energy: -38.564
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: 10, replica: 10
=====================================
Write number: 488
Temperature: 1.350000
Total energy: -513.244992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.244992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.647089 (E_RNA)
where:
Base-Base interactions energy: -376.687
where: short stacking energy: -142.942
Base-Backbone interact. energy: -0.160
local terms energy: -136.820135
where:
bonds (distance) C4'-P energy: -22.637
bonds (distance) P-C4' energy: -26.733
flat angles C4'-P-C4' energy: -28.720
flat angles P-C4'-P energy: -15.784
tors. eta vs tors. theta energy: -42.947
Dist. restrs. and SS energy: 0.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 489
Temperature: 0.900000
Total energy: -590.431499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.431499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.531665 (E_RNA)
where:
Base-Base interactions energy: -423.773
where: short stacking energy: -167.298
Base-Backbone interact. energy: -0.211
local terms energy: -167.441877
where:
bonds (distance) C4'-P energy: -28.632
bonds (distance) P-C4' energy: -28.630
flat angles C4'-P-C4' energy: -33.855
flat angles P-C4'-P energy: -26.276
tors. eta vs tors. theta energy: -50.049
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.894 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 489
Temperature: 0.950000
Total energy: -579.264955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.264955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.861474 (E_RNA)
where:
Base-Base interactions energy: -416.013
where: short stacking energy: -168.110
Base-Backbone interact. energy: -0.012
local terms energy: -163.844034
where:
bonds (distance) C4'-P energy: -24.289
bonds (distance) P-C4' energy: -32.713
flat angles C4'-P-C4' energy: -34.347
flat angles P-C4'-P energy: -25.378
tors. eta vs tors. theta energy: -47.118
Dist. restrs. and SS energy: 0.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 489
Temperature: 1.000000
Total energy: -576.605181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.605181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.741354 (E_RNA)
where:
Base-Base interactions energy: -415.178
where: short stacking energy: -163.827
Base-Backbone interact. energy: 0.074
local terms energy: -161.637637
where:
bonds (distance) C4'-P energy: -24.033
bonds (distance) P-C4' energy: -30.654
flat angles C4'-P-C4' energy: -34.517
flat angles P-C4'-P energy: -23.904
tors. eta vs tors. theta energy: -48.530
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 489
Temperature: 1.050000
Total energy: -564.028679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.028679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.499035 (E_RNA)
where:
Base-Base interactions energy: -406.882
where: short stacking energy: -163.268
Base-Backbone interact. energy: -0.218
local terms energy: -157.399391
where:
bonds (distance) C4'-P energy: -31.212
bonds (distance) P-C4' energy: -23.668
flat angles C4'-P-C4' energy: -30.937
flat angles P-C4'-P energy: -24.691
tors. eta vs tors. theta energy: -46.892
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: 5, replica: 9
=====================================
Write number: 489
Temperature: 1.100000
Total energy: -561.412164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.412164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.081948 (E_RNA)
where:
Base-Base interactions energy: -413.642
where: short stacking energy: -167.241
Base-Backbone interact. energy: -0.012
local terms energy: -149.965500
where:
bonds (distance) C4'-P energy: -26.880
bonds (distance) P-C4' energy: -24.109
flat angles C4'-P-C4' energy: -32.006
flat angles P-C4'-P energy: -15.721
tors. eta vs tors. theta energy: -51.249
Dist. restrs. and SS energy: 0.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.537 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 489
Temperature: 1.150000
Total energy: -545.262653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.262653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.710677 (E_RNA)
where:
Base-Base interactions energy: -398.036
where: short stacking energy: -157.384
Base-Backbone interact. energy: -0.011
local terms energy: -147.663600
where:
bonds (distance) C4'-P energy: -22.894
bonds (distance) P-C4' energy: -25.809
flat angles C4'-P-C4' energy: -29.245
flat angles P-C4'-P energy: -23.339
tors. eta vs tors. theta energy: -46.376
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: 7, replica: 8
=====================================
Write number: 489
Temperature: 1.200000
Total energy: -539.922649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.922649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.745763 (E_RNA)
where:
Base-Base interactions energy: -396.890
where: short stacking energy: -160.031
Base-Backbone interact. energy: -0.578
local terms energy: -143.278004
where:
bonds (distance) C4'-P energy: -20.642
bonds (distance) P-C4' energy: -22.802
flat angles C4'-P-C4' energy: -30.689
flat angles P-C4'-P energy: -21.699
tors. eta vs tors. theta energy: -47.445
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: 8, replica: 4
=====================================
Write number: 489
Temperature: 1.250000
Total energy: -533.479531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.479531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.825650 (E_RNA)
where:
Base-Base interactions energy: -395.608
where: short stacking energy: -157.493
Base-Backbone interact. energy: -0.527
local terms energy: -138.137243
where:
bonds (distance) C4'-P energy: -25.452
bonds (distance) P-C4' energy: -25.324
flat angles C4'-P-C4' energy: -24.716
flat angles P-C4'-P energy: -17.297
tors. eta vs tors. theta energy: -45.349
Dist. restrs. and SS energy: 0.346 (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: 3
=====================================
Write number: 489
Temperature: 1.300000
Total energy: -529.484244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.484244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.766929 (E_RNA)
where:
Base-Base interactions energy: -394.906
where: short stacking energy: -155.034
Base-Backbone interact. energy: -0.012
local terms energy: -136.466365
where:
bonds (distance) C4'-P energy: -19.442
bonds (distance) P-C4' energy: -20.710
flat angles C4'-P-C4' energy: -32.355
flat angles P-C4'-P energy: -21.291
tors. eta vs tors. theta energy: -42.669
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.617 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 489
Temperature: 1.350000
Total energy: -510.360685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.360685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.881205 (E_RNA)
where:
Base-Base interactions energy: -376.665
where: short stacking energy: -145.230
Base-Backbone interact. energy: -0.128
local terms energy: -134.328437
where:
bonds (distance) C4'-P energy: -19.952
bonds (distance) P-C4' energy: -24.198
flat angles C4'-P-C4' energy: -28.553
flat angles P-C4'-P energy: -17.609
tors. eta vs tors. theta energy: -44.017
Dist. restrs. and SS energy: 0.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 490
Temperature: 0.900000
Total energy: -591.251683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.251683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.442452 (E_RNA)
where:
Base-Base interactions energy: -427.014
where: short stacking energy: -171.761
Base-Backbone interact. energy: -0.001
local terms energy: -164.427295
where:
bonds (distance) C4'-P energy: -24.835
bonds (distance) P-C4' energy: -26.542
flat angles C4'-P-C4' energy: -34.520
flat angles P-C4'-P energy: -28.098
tors. eta vs tors. theta energy: -50.433
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: 5
=====================================
Write number: 490
Temperature: 0.950000
Total energy: -583.532466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.532466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.782008 (E_RNA)
where:
Base-Base interactions energy: -426.595
where: short stacking energy: -172.945
Base-Backbone interact. energy: -0.042
local terms energy: -157.145839
where:
bonds (distance) C4'-P energy: -27.167
bonds (distance) P-C4' energy: -25.714
flat angles C4'-P-C4' energy: -31.496
flat angles P-C4'-P energy: -22.983
tors. eta vs tors. theta energy: -49.787
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: 7
=====================================
Write number: 490
Temperature: 1.000000
Total energy: -571.894048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.894048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.147273 (E_RNA)
where:
Base-Base interactions energy: -419.373
where: short stacking energy: -167.457
Base-Backbone interact. energy: -0.342
local terms energy: -152.995076
where:
bonds (distance) C4'-P energy: -23.370
bonds (distance) P-C4' energy: -23.213
flat angles C4'-P-C4' energy: -33.114
flat angles P-C4'-P energy: -24.177
tors. eta vs tors. theta energy: -49.121
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 490
Temperature: 1.050000
Total energy: -571.831985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.831985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.992163 (E_RNA)
where:
Base-Base interactions energy: -424.081
where: short stacking energy: -164.660
Base-Backbone interact. energy: -0.031
local terms energy: -147.880944
where:
bonds (distance) C4'-P energy: -26.986
bonds (distance) P-C4' energy: -15.606
flat angles C4'-P-C4' energy: -32.167
flat angles P-C4'-P energy: -24.782
tors. eta vs tors. theta energy: -48.340
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 490
Temperature: 1.100000
Total energy: -549.557180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.557180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.052358 (E_RNA)
where:
Base-Base interactions energy: -409.274
where: short stacking energy: -162.316
Base-Backbone interact. energy: -0.469
local terms energy: -140.655863
where:
bonds (distance) C4'-P energy: -18.564
bonds (distance) P-C4' energy: -24.029
flat angles C4'-P-C4' energy: -27.591
flat angles P-C4'-P energy: -24.882
tors. eta vs tors. theta energy: -45.590
Dist. restrs. and SS energy: 0.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 490
Temperature: 1.150000
Total energy: -558.762166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.762166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.982122 (E_RNA)
where:
Base-Base interactions energy: -410.387
where: short stacking energy: -164.865
Base-Backbone interact. energy: -0.184
local terms energy: -148.411007
where:
bonds (distance) C4'-P energy: -22.153
bonds (distance) P-C4' energy: -23.295
flat angles C4'-P-C4' energy: -28.960
flat angles P-C4'-P energy: -27.189
tors. eta vs tors. theta energy: -46.814
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: 7, replica: 4
=====================================
Write number: 490
Temperature: 1.200000
Total energy: -541.776588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.776588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.927748 (E_RNA)
where:
Base-Base interactions energy: -396.619
where: short stacking energy: -159.009
Base-Backbone interact. energy: -0.228
local terms energy: -145.081040
where:
bonds (distance) C4'-P energy: -24.446
bonds (distance) P-C4' energy: -20.889
flat angles C4'-P-C4' energy: -32.558
flat angles P-C4'-P energy: -22.213
tors. eta vs tors. theta energy: -44.976
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: 8
=====================================
Write number: 490
Temperature: 1.250000
Total energy: -551.880594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.880594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.217905 (E_RNA)
where:
Base-Base interactions energy: -405.211
where: short stacking energy: -154.977
Base-Backbone interact. energy: -0.626
local terms energy: -146.381123
where:
bonds (distance) C4'-P energy: -28.892
bonds (distance) P-C4' energy: -22.327
flat angles C4'-P-C4' energy: -30.907
flat angles P-C4'-P energy: -18.269
tors. eta vs tors. theta energy: -45.986
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 490
Temperature: 1.300000
Total energy: -531.045663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.045663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.569691 (E_RNA)
where:
Base-Base interactions energy: -388.374
where: short stacking energy: -151.371
Base-Backbone interact. energy: -0.001
local terms energy: -143.194702
where:
bonds (distance) C4'-P energy: -17.795
bonds (distance) P-C4' energy: -29.890
flat angles C4'-P-C4' energy: -28.435
flat angles P-C4'-P energy: -21.132
tors. eta vs tors. theta energy: -45.943
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: 10
=====================================
Write number: 490
Temperature: 1.350000
Total energy: -500.538141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.538141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.116967 (E_RNA)
where:
Base-Base interactions energy: -377.114
where: short stacking energy: -142.663
Base-Backbone interact. energy: 1.191
local terms energy: -125.638267
where:
bonds (distance) C4'-P energy: -22.677
bonds (distance) P-C4' energy: -17.508
flat angles C4'-P-C4' energy: -28.200
flat angles P-C4'-P energy: -15.592
tors. eta vs tors. theta energy: -41.661
Dist. restrs. and SS energy: 0.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 491
Temperature: 0.900000
Total energy: -592.095723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.095723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.158824 (E_RNA)
where:
Base-Base interactions energy: -428.168
where: short stacking energy: -169.935
Base-Backbone interact. energy: -0.005
local terms energy: -163.985820
where:
bonds (distance) C4'-P energy: -28.164
bonds (distance) P-C4' energy: -26.850
flat angles C4'-P-C4' energy: -37.489
flat angles P-C4'-P energy: -22.885
tors. eta vs tors. theta energy: -48.598
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: 5
=====================================
Write number: 491
Temperature: 0.950000
Total energy: -575.956658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.956658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.232232 (E_RNA)
where:
Base-Base interactions energy: -420.077
where: short stacking energy: -166.248
Base-Backbone interact. energy: -0.000
local terms energy: -156.852868
where:
bonds (distance) C4'-P energy: -29.932
bonds (distance) P-C4' energy: -23.988
flat angles C4'-P-C4' energy: -31.918
flat angles P-C4'-P energy: -21.207
tors. eta vs tors. theta energy: -49.807
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 491
Temperature: 1.000000
Total energy: -567.350938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.350938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.452096 (E_RNA)
where:
Base-Base interactions energy: -410.859
where: short stacking energy: -159.514
Base-Backbone interact. energy: -0.608
local terms energy: -156.450508
where:
bonds (distance) C4'-P energy: -28.397
bonds (distance) P-C4' energy: -26.123
flat angles C4'-P-C4' energy: -30.755
flat angles P-C4'-P energy: -25.204
tors. eta vs tors. theta energy: -45.971
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 491
Temperature: 1.050000
Total energy: -562.893764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.893764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.169704 (E_RNA)
where:
Base-Base interactions energy: -402.727
where: short stacking energy: -160.735
Base-Backbone interact. energy: -0.019
local terms energy: -160.423323
where:
bonds (distance) C4'-P energy: -30.344
bonds (distance) P-C4' energy: -30.683
flat angles C4'-P-C4' energy: -31.386
flat angles P-C4'-P energy: -21.456
tors. eta vs tors. theta energy: -46.553
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 491
Temperature: 1.100000
Total energy: -546.828163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.828163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.937078 (E_RNA)
where:
Base-Base interactions energy: -402.745
where: short stacking energy: -154.228
Base-Backbone interact. energy: -0.045
local terms energy: -144.147566
where:
bonds (distance) C4'-P energy: -29.055
bonds (distance) P-C4' energy: -21.035
flat angles C4'-P-C4' energy: -29.291
flat angles P-C4'-P energy: -20.978
tors. eta vs tors. theta energy: -43.789
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 491
Temperature: 1.150000
Total energy: -562.302994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.302994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.501298 (E_RNA)
where:
Base-Base interactions energy: -409.737
where: short stacking energy: -162.451
Base-Backbone interact. energy: -0.004
local terms energy: -152.760680
where:
bonds (distance) C4'-P energy: -24.984
bonds (distance) P-C4' energy: -23.840
flat angles C4'-P-C4' energy: -31.110
flat angles P-C4'-P energy: -23.493
tors. eta vs tors. theta energy: -49.334
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 491
Temperature: 1.200000
Total energy: -538.586738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.586738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.817607 (E_RNA)
where:
Base-Base interactions energy: -403.282
where: short stacking energy: -160.130
Base-Backbone interact. energy: -0.020
local terms energy: -135.612391
where:
bonds (distance) C4'-P energy: -17.163
bonds (distance) P-C4' energy: -24.371
flat angles C4'-P-C4' energy: -30.401
flat angles P-C4'-P energy: -19.757
tors. eta vs tors. theta energy: -43.921
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 491
Temperature: 1.250000
Total energy: -528.317399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.317399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.352255 (E_RNA)
where:
Base-Base interactions energy: -384.926
where: short stacking energy: -148.533
Base-Backbone interact. energy: -0.193
local terms energy: -143.233648
where:
bonds (distance) C4'-P energy: -28.573
bonds (distance) P-C4' energy: -23.508
flat angles C4'-P-C4' energy: -28.039
flat angles P-C4'-P energy: -18.095
tors. eta vs tors. theta energy: -45.018
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 491
Temperature: 1.300000
Total energy: -527.767164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.767164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.243670 (E_RNA)
where:
Base-Base interactions energy: -392.326
where: short stacking energy: -157.780
Base-Backbone interact. energy: -1.069
local terms energy: -138.667697
where:
bonds (distance) C4'-P energy: -18.510
bonds (distance) P-C4' energy: -18.361
flat angles C4'-P-C4' energy: -33.071
flat angles P-C4'-P energy: -23.387
tors. eta vs tors. theta energy: -45.340
Dist. restrs. and SS energy: 0.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.818 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 491
Temperature: 1.350000
Total energy: -498.839018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.839018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.258116 (E_RNA)
where:
Base-Base interactions energy: -365.844
where: short stacking energy: -140.926
Base-Backbone interact. energy: 0.671
local terms energy: -135.828350
where:
bonds (distance) C4'-P energy: -27.563
bonds (distance) P-C4' energy: -20.685
flat angles C4'-P-C4' energy: -28.347
flat angles P-C4'-P energy: -20.088
tors. eta vs tors. theta energy: -39.146
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.743 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 492
Temperature: 0.900000
Total energy: -593.283115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.283115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.401119 (E_RNA)
where:
Base-Base interactions energy: -425.897
where: short stacking energy: -175.269
Base-Backbone interact. energy: -0.001
local terms energy: -167.776130
where:
bonds (distance) C4'-P energy: -26.683
bonds (distance) P-C4' energy: -30.701
flat angles C4'-P-C4' energy: -34.349
flat angles P-C4'-P energy: -27.176
tors. eta vs tors. theta energy: -48.866
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 492
Temperature: 0.950000
Total energy: -582.581354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.581354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.694629 (E_RNA)
where:
Base-Base interactions energy: -423.742
where: short stacking energy: -166.039
Base-Backbone interact. energy: -0.215
local terms energy: -159.747941
where:
bonds (distance) C4'-P energy: -27.209
bonds (distance) P-C4' energy: -28.750
flat angles C4'-P-C4' energy: -33.943
flat angles P-C4'-P energy: -22.111
tors. eta vs tors. theta energy: -47.735
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.011 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 492
Temperature: 1.000000
Total energy: -572.611530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.611530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.644934 (E_RNA)
where:
Base-Base interactions energy: -408.573
where: short stacking energy: -161.976
Base-Backbone interact. energy: -0.006
local terms energy: -164.065988
where:
bonds (distance) C4'-P energy: -25.847
bonds (distance) P-C4' energy: -34.795
flat angles C4'-P-C4' energy: -33.411
flat angles P-C4'-P energy: -23.199
tors. eta vs tors. theta energy: -46.815
Dist. restrs. and SS energy: 0.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 492
Temperature: 1.050000
Total energy: -570.846263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.846263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.918296 (E_RNA)
where:
Base-Base interactions energy: -415.469
where: short stacking energy: -167.969
Base-Backbone interact. energy: -0.714
local terms energy: -155.682617
where:
bonds (distance) C4'-P energy: -24.159
bonds (distance) P-C4' energy: -27.462
flat angles C4'-P-C4' energy: -33.003
flat angles P-C4'-P energy: -23.218
tors. eta vs tors. theta energy: -47.841
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.948 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 492
Temperature: 1.100000
Total energy: -560.268264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.268264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.514672 (E_RNA)
where:
Base-Base interactions energy: -404.792
where: short stacking energy: -161.680
Base-Backbone interact. energy: -0.043
local terms energy: -155.679178
where:
bonds (distance) C4'-P energy: -29.518
bonds (distance) P-C4' energy: -25.760
flat angles C4'-P-C4' energy: -34.452
flat angles P-C4'-P energy: -23.597
tors. eta vs tors. theta energy: -42.352
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: 6
=====================================
Write number: 492
Temperature: 1.150000
Total energy: -554.042757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.042757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.367038 (E_RNA)
where:
Base-Base interactions energy: -406.183
where: short stacking energy: -157.745
Base-Backbone interact. energy: -0.011
local terms energy: -148.172662
where:
bonds (distance) C4'-P energy: -26.339
bonds (distance) P-C4' energy: -21.228
flat angles C4'-P-C4' energy: -30.241
flat angles P-C4'-P energy: -25.790
tors. eta vs tors. theta energy: -44.575
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: 3
=====================================
Write number: 492
Temperature: 1.200000
Total energy: -545.279990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.279990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.621057 (E_RNA)
where:
Base-Base interactions energy: -403.507
where: short stacking energy: -158.327
Base-Backbone interact. energy: 0.677
local terms energy: -142.790675
where:
bonds (distance) C4'-P energy: -21.056
bonds (distance) P-C4' energy: -23.804
flat angles C4'-P-C4' energy: -32.864
flat angles P-C4'-P energy: -21.434
tors. eta vs tors. theta energy: -43.631
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: 8, replica: 4
=====================================
Write number: 492
Temperature: 1.250000
Total energy: -537.889341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.889341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.187865 (E_RNA)
where:
Base-Base interactions energy: -397.325
where: short stacking energy: -160.307
Base-Backbone interact. energy: -0.770
local terms energy: -143.959731
where:
bonds (distance) C4'-P energy: -21.909
bonds (distance) P-C4' energy: -23.393
flat angles C4'-P-C4' energy: -31.318
flat angles P-C4'-P energy: -20.740
tors. eta vs tors. theta energy: -46.601
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.867 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 492
Temperature: 1.300000
Total energy: -510.270352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.270352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.914732 (E_RNA)
where:
Base-Base interactions energy: -373.755
where: short stacking energy: -143.446
Base-Backbone interact. energy: -0.011
local terms energy: -137.982598
where:
bonds (distance) C4'-P energy: -24.145
bonds (distance) P-C4' energy: -21.734
flat angles C4'-P-C4' energy: -28.916
flat angles P-C4'-P energy: -21.788
tors. eta vs tors. theta energy: -41.400
Dist. restrs. and SS energy: 0.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.834 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 492
Temperature: 1.350000
Total energy: -521.458265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.458265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.112370 (E_RNA)
where:
Base-Base interactions energy: -389.961
where: short stacking energy: -158.695
Base-Backbone interact. energy: -0.046
local terms energy: -134.056719
where:
bonds (distance) C4'-P energy: -15.437
bonds (distance) P-C4' energy: -24.950
flat angles C4'-P-C4' energy: -28.983
flat angles P-C4'-P energy: -20.319
tors. eta vs tors. theta energy: -44.367
Dist. restrs. and SS energy: 0.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.951 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 493
Temperature: 0.900000
Total energy: -597.145636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.145636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.294055 (E_RNA)
where:
Base-Base interactions energy: -429.938
where: short stacking energy: -172.398
Base-Backbone interact. energy: -0.001
local terms energy: -167.354699
where:
bonds (distance) C4'-P energy: -29.492
bonds (distance) P-C4' energy: -25.046
flat angles C4'-P-C4' energy: -35.015
flat angles P-C4'-P energy: -27.530
tors. eta vs tors. theta energy: -50.271
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 493
Temperature: 0.950000
Total energy: -580.526351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.526351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.117293 (E_RNA)
where:
Base-Base interactions energy: -414.364
where: short stacking energy: -167.457
Base-Backbone interact. energy: -0.006
local terms energy: -166.747489
where:
bonds (distance) C4'-P energy: -30.802
bonds (distance) P-C4' energy: -29.164
flat angles C4'-P-C4' energy: -34.855
flat angles P-C4'-P energy: -22.497
tors. eta vs tors. theta energy: -49.430
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: 3, replica: 5
=====================================
Write number: 493
Temperature: 1.000000
Total energy: -569.714864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.714864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.872119 (E_RNA)
where:
Base-Base interactions energy: -419.950
where: short stacking energy: -165.506
Base-Backbone interact. energy: -0.005
local terms energy: -151.045676
where:
bonds (distance) C4'-P energy: -22.760
bonds (distance) P-C4' energy: -27.591
flat angles C4'-P-C4' energy: -28.658
flat angles P-C4'-P energy: -23.652
tors. eta vs tors. theta energy: -48.384
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.129 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 493
Temperature: 1.050000
Total energy: -572.775830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.775830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.812582 (E_RNA)
where:
Base-Base interactions energy: -422.440
where: short stacking energy: -167.330
Base-Backbone interact. energy: -0.006
local terms energy: -150.365869
where:
bonds (distance) C4'-P energy: -18.428
bonds (distance) P-C4' energy: -32.693
flat angles C4'-P-C4' energy: -33.179
flat angles P-C4'-P energy: -18.638
tors. eta vs tors. theta energy: -47.429
Dist. restrs. and SS energy: 0.037 (S_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: 493
Temperature: 1.100000
Total energy: -566.279119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.279119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.471982 (E_RNA)
where:
Base-Base interactions energy: -407.792
where: short stacking energy: -165.325
Base-Backbone interact. energy: -0.003
local terms energy: -158.676924
where:
bonds (distance) C4'-P energy: -23.343
bonds (distance) P-C4' energy: -28.391
flat angles C4'-P-C4' energy: -32.239
flat angles P-C4'-P energy: -23.246
tors. eta vs tors. theta energy: -51.459
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: 6
=====================================
Write number: 493
Temperature: 1.150000
Total energy: -546.063642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.063642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.302191 (E_RNA)
where:
Base-Base interactions energy: -391.518
where: short stacking energy: -151.168
Base-Backbone interact. energy: -0.002
local terms energy: -154.782530
where:
bonds (distance) C4'-P energy: -23.473
bonds (distance) P-C4' energy: -27.577
flat angles C4'-P-C4' energy: -31.676
flat angles P-C4'-P energy: -27.565
tors. eta vs tors. theta energy: -44.491
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 493
Temperature: 1.200000
Total energy: -545.902110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.902110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.072994 (E_RNA)
where:
Base-Base interactions energy: -408.448
where: short stacking energy: -160.453
Base-Backbone interact. energy: -0.066
local terms energy: -137.559045
where:
bonds (distance) C4'-P energy: -10.339
bonds (distance) P-C4' energy: -22.770
flat angles C4'-P-C4' energy: -33.851
flat angles P-C4'-P energy: -21.951
tors. eta vs tors. theta energy: -48.649
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 493
Temperature: 1.250000
Total energy: -516.458937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.458937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.805575 (E_RNA)
where:
Base-Base interactions energy: -386.243
where: short stacking energy: -146.947
Base-Backbone interact. energy: -0.244
local terms energy: -130.622314
where:
bonds (distance) C4'-P energy: -18.149
bonds (distance) P-C4' energy: -19.484
flat angles C4'-P-C4' energy: -29.197
flat angles P-C4'-P energy: -21.959
tors. eta vs tors. theta energy: -41.833
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 493
Temperature: 1.300000
Total energy: -518.517368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.517368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.909476 (E_RNA)
where:
Base-Base interactions energy: -393.620
where: short stacking energy: -155.207
Base-Backbone interact. energy: -0.043
local terms energy: -125.246028
where:
bonds (distance) C4'-P energy: -28.405
bonds (distance) P-C4' energy: -21.375
flat angles C4'-P-C4' energy: -18.193
flat angles P-C4'-P energy: -10.580
tors. eta vs tors. theta energy: -46.692
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: 10, replica: 8
=====================================
Write number: 493
Temperature: 1.350000
Total energy: -521.988413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.988413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.096562 (E_RNA)
where:
Base-Base interactions energy: -388.405
where: short stacking energy: -156.025
Base-Backbone interact. energy: -0.150
local terms energy: -134.180905
where:
bonds (distance) C4'-P energy: -24.264
bonds (distance) P-C4' energy: -11.590
flat angles C4'-P-C4' energy: -32.613
flat angles P-C4'-P energy: -22.729
tors. eta vs tors. theta energy: -42.984
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 494
Temperature: 0.900000
Total energy: -592.379182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.379182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.565649 (E_RNA)
where:
Base-Base interactions energy: -428.960
where: short stacking energy: -174.620
Base-Backbone interact. energy: -0.001
local terms energy: -163.605035
where:
bonds (distance) C4'-P energy: -27.206
bonds (distance) P-C4' energy: -28.304
flat angles C4'-P-C4' energy: -30.943
flat angles P-C4'-P energy: -26.904
tors. eta vs tors. theta energy: -50.248
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 494
Temperature: 0.950000
Total energy: -591.871525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.871525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.993636 (E_RNA)
where:
Base-Base interactions energy: -428.346
where: short stacking energy: -172.685
Base-Backbone interact. energy: -0.002
local terms energy: -163.645066
where:
bonds (distance) C4'-P energy: -27.021
bonds (distance) P-C4' energy: -24.165
flat angles C4'-P-C4' energy: -35.806
flat angles P-C4'-P energy: -26.382
tors. eta vs tors. theta energy: -50.270
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 494
Temperature: 1.000000
Total energy: -586.840546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.840546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.037347 (E_RNA)
where:
Base-Base interactions energy: -432.673
where: short stacking energy: -176.192
Base-Backbone interact. energy: -0.003
local terms energy: -156.273782
where:
bonds (distance) C4'-P energy: -27.799
bonds (distance) P-C4' energy: -25.094
flat angles C4'-P-C4' energy: -30.499
flat angles P-C4'-P energy: -22.699
tors. eta vs tors. theta energy: -50.183
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.913 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 494
Temperature: 1.050000
Total energy: -564.241990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.241990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.430016 (E_RNA)
where:
Base-Base interactions energy: -411.631
where: short stacking energy: -164.504
Base-Backbone interact. energy: -0.009
local terms energy: -152.790270
where:
bonds (distance) C4'-P energy: -22.777
bonds (distance) P-C4' energy: -26.500
flat angles C4'-P-C4' energy: -30.078
flat angles P-C4'-P energy: -24.422
tors. eta vs tors. theta energy: -49.013
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 494
Temperature: 1.100000
Total energy: -552.316904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.316904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.644292 (E_RNA)
where:
Base-Base interactions energy: -407.717
where: short stacking energy: -162.845
Base-Backbone interact. energy: -0.003
local terms energy: -145.061763
where:
bonds (distance) C4'-P energy: -24.276
bonds (distance) P-C4' energy: -21.173
flat angles C4'-P-C4' energy: -31.081
flat angles P-C4'-P energy: -21.732
tors. eta vs tors. theta energy: -46.799
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 494
Temperature: 1.150000
Total energy: -570.284094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.284094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.661779 (E_RNA)
where:
Base-Base interactions energy: -423.928
where: short stacking energy: -170.622
Base-Backbone interact. energy: -0.296
local terms energy: -146.437836
where:
bonds (distance) C4'-P energy: -20.203
bonds (distance) P-C4' energy: -24.643
flat angles C4'-P-C4' energy: -30.611
flat angles P-C4'-P energy: -23.553
tors. eta vs tors. theta energy: -47.428
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: 494
Temperature: 1.200000
Total energy: -530.941605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.941605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.281390 (E_RNA)
where:
Base-Base interactions energy: -397.748
where: short stacking energy: -157.288
Base-Backbone interact. energy: -0.088
local terms energy: -133.548910
where:
bonds (distance) C4'-P energy: -20.839
bonds (distance) P-C4' energy: -21.830
flat angles C4'-P-C4' energy: -28.098
flat angles P-C4'-P energy: -19.052
tors. eta vs tors. theta energy: -43.730
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 494
Temperature: 1.250000
Total energy: -526.577766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.577766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.729073 (E_RNA)
where:
Base-Base interactions energy: -385.200
where: short stacking energy: -145.690
Base-Backbone interact. energy: -0.013
local terms energy: -141.515641
where:
bonds (distance) C4'-P energy: -23.912
bonds (distance) P-C4' energy: -22.981
flat angles C4'-P-C4' energy: -30.698
flat angles P-C4'-P energy: -20.168
tors. eta vs tors. theta energy: -43.757
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: 9, replica: 8
=====================================
Write number: 494
Temperature: 1.300000
Total energy: -529.017976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.017976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.479985 (E_RNA)
where:
Base-Base interactions energy: -395.692
where: short stacking energy: -156.150
Base-Backbone interact. energy: -0.101
local terms energy: -135.122358
where:
bonds (distance) C4'-P energy: -21.769
bonds (distance) P-C4' energy: -20.263
flat angles C4'-P-C4' energy: -26.687
flat angles P-C4'-P energy: -21.902
tors. eta vs tors. theta energy: -44.500
Dist. restrs. and SS energy: 0.462 (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: 494
Temperature: 1.350000
Total energy: -515.765334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.765334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.009919 (E_RNA)
where:
Base-Base interactions energy: -380.403
where: short stacking energy: -148.540
Base-Backbone interact. energy: -0.018
local terms energy: -136.082334
where:
bonds (distance) C4'-P energy: -26.445
bonds (distance) P-C4' energy: -23.233
flat angles C4'-P-C4' energy: -27.549
flat angles P-C4'-P energy: -17.275
tors. eta vs tors. theta energy: -41.581
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: 1, replica: 1
=====================================
Write number: 495
Temperature: 0.900000
Total energy: -585.469581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.469581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.584726 (E_RNA)
where:
Base-Base interactions energy: -423.118
where: short stacking energy: -171.111
Base-Backbone interact. energy: -0.000
local terms energy: -162.466480
where:
bonds (distance) C4'-P energy: -27.336
bonds (distance) P-C4' energy: -24.288
flat angles C4'-P-C4' energy: -35.439
flat angles P-C4'-P energy: -24.689
tors. eta vs tors. theta energy: -50.715
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 495
Temperature: 0.950000
Total energy: -593.125691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.125691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.356830 (E_RNA)
where:
Base-Base interactions energy: -432.036
where: short stacking energy: -172.641
Base-Backbone interact. energy: -0.051
local terms energy: -161.857937
where:
bonds (distance) C4'-P energy: -29.552
bonds (distance) P-C4' energy: -29.806
flat angles C4'-P-C4' energy: -33.337
flat angles P-C4'-P energy: -22.268
tors. eta vs tors. theta energy: -46.894
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 495
Temperature: 1.000000
Total energy: -574.299920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.299920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.518250 (E_RNA)
where:
Base-Base interactions energy: -412.149
where: short stacking energy: -160.129
Base-Backbone interact. energy: -0.149
local terms energy: -162.534720
where:
bonds (distance) C4'-P energy: -28.644
bonds (distance) P-C4' energy: -31.724
flat angles C4'-P-C4' energy: -30.326
flat angles P-C4'-P energy: -25.198
tors. eta vs tors. theta energy: -46.642
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 495
Temperature: 1.050000
Total energy: -567.941022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.941022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.041664 (E_RNA)
where:
Base-Base interactions energy: -417.562
where: short stacking energy: -164.827
Base-Backbone interact. energy: -0.297
local terms energy: -152.198903
where:
bonds (distance) C4'-P energy: -23.220
bonds (distance) P-C4' energy: -29.050
flat angles C4'-P-C4' energy: -30.825
flat angles P-C4'-P energy: -21.802
tors. eta vs tors. theta energy: -47.302
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.017 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 495
Temperature: 1.100000
Total energy: -554.521832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.521832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.015094 (E_RNA)
where:
Base-Base interactions energy: -402.683
where: short stacking energy: -158.935
Base-Backbone interact. energy: -0.230
local terms energy: -152.102275
where:
bonds (distance) C4'-P energy: -23.834
bonds (distance) P-C4' energy: -24.878
flat angles C4'-P-C4' energy: -33.951
flat angles P-C4'-P energy: -23.372
tors. eta vs tors. theta energy: -46.068
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: 495
Temperature: 1.150000
Total energy: -544.768012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.768012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.921456 (E_RNA)
where:
Base-Base interactions energy: -402.324
where: short stacking energy: -158.380
Base-Backbone interact. energy: -0.311
local terms energy: -143.843038
where:
bonds (distance) C4'-P energy: -17.976
bonds (distance) P-C4' energy: -30.118
flat angles C4'-P-C4' energy: -30.997
flat angles P-C4'-P energy: -22.854
tors. eta vs tors. theta energy: -41.898
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.557 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 495
Temperature: 1.200000
Total energy: -538.897881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.897881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.989417 (E_RNA)
where:
Base-Base interactions energy: -391.917
where: short stacking energy: -157.026
Base-Backbone interact. energy: -0.003
local terms energy: -147.069722
where:
bonds (distance) C4'-P energy: -20.775
bonds (distance) P-C4' energy: -29.861
flat angles C4'-P-C4' energy: -28.600
flat angles P-C4'-P energy: -21.554
tors. eta vs tors. theta energy: -46.279
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: 8, replica: 3
=====================================
Write number: 495
Temperature: 1.250000
Total energy: -527.501917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.501917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.713254 (E_RNA)
where:
Base-Base interactions energy: -379.553
where: short stacking energy: -148.566
Base-Backbone interact. energy: -0.245
local terms energy: -147.914787
where:
bonds (distance) C4'-P energy: -26.215
bonds (distance) P-C4' energy: -23.722
flat angles C4'-P-C4' energy: -28.620
flat angles P-C4'-P energy: -22.800
tors. eta vs tors. theta energy: -46.558
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: 8
=====================================
Write number: 495
Temperature: 1.300000
Total energy: -514.044889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.044889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.451758 (E_RNA)
where:
Base-Base interactions energy: -379.665
where: short stacking energy: -151.114
Base-Backbone interact. energy: -0.300
local terms energy: -135.938824
where:
bonds (distance) C4'-P energy: -23.763
bonds (distance) P-C4' energy: -19.164
flat angles C4'-P-C4' energy: -26.956
flat angles P-C4'-P energy: -20.279
tors. eta vs tors. theta energy: -45.778
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.452 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 495
Temperature: 1.350000
Total energy: -508.285010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.285010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.712854 (E_RNA)
where:
Base-Base interactions energy: -370.141
where: short stacking energy: -144.903
Base-Backbone interact. energy: -0.026
local terms energy: -138.545835
where:
bonds (distance) C4'-P energy: -13.811
bonds (distance) P-C4' energy: -29.419
flat angles C4'-P-C4' energy: -31.775
flat angles P-C4'-P energy: -19.130
tors. eta vs tors. theta energy: -44.412
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: 9
=====================================
Write number: 496
Temperature: 0.900000
Total energy: -597.471834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.471834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.565599 (E_RNA)
where:
Base-Base interactions energy: -429.573
where: short stacking energy: -172.663
Base-Backbone interact. energy: -0.921
local terms energy: -167.072349
where:
bonds (distance) C4'-P energy: -28.683
bonds (distance) P-C4' energy: -28.167
flat angles C4'-P-C4' energy: -33.470
flat angles P-C4'-P energy: -26.889
tors. eta vs tors. theta energy: -49.864
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 496
Temperature: 0.950000
Total energy: -571.116269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.116269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.272045 (E_RNA)
where:
Base-Base interactions energy: -417.411
where: short stacking energy: -164.840
Base-Backbone interact. energy: -0.004
local terms energy: -153.856461
where:
bonds (distance) C4'-P energy: -31.252
bonds (distance) P-C4' energy: -28.823
flat angles C4'-P-C4' energy: -26.774
flat angles P-C4'-P energy: -19.212
tors. eta vs tors. theta energy: -47.796
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: 3, replica: 5
=====================================
Write number: 496
Temperature: 1.000000
Total energy: -581.089386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.089386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.478167 (E_RNA)
where:
Base-Base interactions energy: -415.955
where: short stacking energy: -162.539
Base-Backbone interact. energy: -0.009
local terms energy: -165.513862
where:
bonds (distance) C4'-P energy: -30.673
bonds (distance) P-C4' energy: -31.204
flat angles C4'-P-C4' energy: -32.671
flat angles P-C4'-P energy: -24.272
tors. eta vs tors. theta energy: -46.694
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: 4, replica: 2
=====================================
Write number: 496
Temperature: 1.050000
Total energy: -572.431580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.431580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.966089 (E_RNA)
where:
Base-Base interactions energy: -421.271
where: short stacking energy: -171.482
Base-Backbone interact. energy: -0.777
local terms energy: -150.917887
where:
bonds (distance) C4'-P energy: -20.666
bonds (distance) P-C4' energy: -28.020
flat angles C4'-P-C4' energy: -30.575
flat angles P-C4'-P energy: -23.133
tors. eta vs tors. theta energy: -48.524
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: 5, replica: 10
=====================================
Write number: 496
Temperature: 1.100000
Total energy: -565.303479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.303479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.419587 (E_RNA)
where:
Base-Base interactions energy: -416.360
where: short stacking energy: -164.486
Base-Backbone interact. energy: -0.032
local terms energy: -149.027265
where:
bonds (distance) C4'-P energy: -26.387
bonds (distance) P-C4' energy: -27.784
flat angles C4'-P-C4' energy: -31.679
flat angles P-C4'-P energy: -17.673
tors. eta vs tors. theta energy: -45.505
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: 6, replica: 6
=====================================
Write number: 496
Temperature: 1.150000
Total energy: -552.637144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.637144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.018506 (E_RNA)
where:
Base-Base interactions energy: -404.307
where: short stacking energy: -154.946
Base-Backbone interact. energy: -0.181
local terms energy: -148.530209
where:
bonds (distance) C4'-P energy: -24.669
bonds (distance) P-C4' energy: -25.671
flat angles C4'-P-C4' energy: -31.064
flat angles P-C4'-P energy: -22.422
tors. eta vs tors. theta energy: -44.704
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: 3
=====================================
Write number: 496
Temperature: 1.200000
Total energy: -544.860121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.860121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.438421 (E_RNA)
where:
Base-Base interactions energy: -401.901
where: short stacking energy: -163.746
Base-Backbone interact. energy: -0.001
local terms energy: -143.535891
where:
bonds (distance) C4'-P energy: -29.468
bonds (distance) P-C4' energy: -22.253
flat angles C4'-P-C4' energy: -23.742
flat angles P-C4'-P energy: -22.874
tors. eta vs tors. theta energy: -45.199
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: 7
=====================================
Write number: 496
Temperature: 1.250000
Total energy: -536.192561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.192561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.915377 (E_RNA)
where:
Base-Base interactions energy: -400.244
where: short stacking energy: -161.763
Base-Backbone interact. energy: -0.003
local terms energy: -136.668338
where:
bonds (distance) C4'-P energy: -25.943
bonds (distance) P-C4' energy: -20.432
flat angles C4'-P-C4' energy: -27.028
flat angles P-C4'-P energy: -17.597
tors. eta vs tors. theta energy: -45.667
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: 9, replica: 4
=====================================
Write number: 496
Temperature: 1.300000
Total energy: -515.806518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.806518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.044812 (E_RNA)
where:
Base-Base interactions energy: -382.402
where: short stacking energy: -144.183
Base-Backbone interact. energy: -0.001
local terms energy: -133.641376
where:
bonds (distance) C4'-P energy: -23.335
bonds (distance) P-C4' energy: -18.944
flat angles C4'-P-C4' energy: -25.552
flat angles P-C4'-P energy: -23.338
tors. eta vs tors. theta energy: -42.473
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: 8
=====================================
Write number: 496
Temperature: 1.350000
Total energy: -520.668522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.668522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.185686 (E_RNA)
where:
Base-Base interactions energy: -380.992
where: short stacking energy: -149.725
Base-Backbone interact. energy: -0.002
local terms energy: -140.952284
where:
bonds (distance) C4'-P energy: -24.674
bonds (distance) P-C4' energy: -20.988
flat angles C4'-P-C4' energy: -28.715
flat angles P-C4'-P energy: -20.751
tors. eta vs tors. theta energy: -45.824
Dist. restrs. and SS energy: 0.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.761 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 497
Temperature: 0.900000
Total energy: -596.407091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.407091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.655717 (E_RNA)
where:
Base-Base interactions energy: -431.699
where: short stacking energy: -173.713
Base-Backbone interact. energy: -0.042
local terms energy: -165.440218
where:
bonds (distance) C4'-P energy: -24.700
bonds (distance) P-C4' energy: -30.559
flat angles C4'-P-C4' energy: -32.270
flat angles P-C4'-P energy: -27.764
tors. eta vs tors. theta energy: -50.147
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 497
Temperature: 0.950000
Total energy: -584.223644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.223644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.374417 (E_RNA)
where:
Base-Base interactions energy: -421.050
where: short stacking energy: -164.477
Base-Backbone interact. energy: 0.007
local terms energy: -163.331356
where:
bonds (distance) C4'-P energy: -29.402
bonds (distance) P-C4' energy: -29.818
flat angles C4'-P-C4' energy: -31.731
flat angles P-C4'-P energy: -24.070
tors. eta vs tors. theta energy: -48.311
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 497
Temperature: 1.000000
Total energy: -578.471601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.471601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.967455 (E_RNA)
where:
Base-Base interactions energy: -425.826
where: short stacking energy: -170.894
Base-Backbone interact. energy: -0.335
local terms energy: -152.806554
where:
bonds (distance) C4'-P energy: -28.058
bonds (distance) P-C4' energy: -21.239
flat angles C4'-P-C4' energy: -34.047
flat angles P-C4'-P energy: -21.816
tors. eta vs tors. theta energy: -47.646
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: 4, replica: 2
=====================================
Write number: 497
Temperature: 1.050000
Total energy: -562.466243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.466243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.524734 (E_RNA)
where:
Base-Base interactions energy: -408.306
where: short stacking energy: -155.723
Base-Backbone interact. energy: -0.425
local terms energy: -155.288444
where:
bonds (distance) C4'-P energy: -22.936
bonds (distance) P-C4' energy: -31.750
flat angles C4'-P-C4' energy: -32.128
flat angles P-C4'-P energy: -22.693
tors. eta vs tors. theta energy: -45.782
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.495 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 497
Temperature: 1.100000
Total energy: -557.561910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.561910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.210889 (E_RNA)
where:
Base-Base interactions energy: -408.462
where: short stacking energy: -166.719
Base-Backbone interact. energy: -0.136
local terms energy: -149.612626
where:
bonds (distance) C4'-P energy: -23.507
bonds (distance) P-C4' energy: -22.669
flat angles C4'-P-C4' energy: -33.202
flat angles P-C4'-P energy: -20.693
tors. eta vs tors. theta energy: -49.541
Dist. restrs. and SS energy: 0.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 497
Temperature: 1.150000
Total energy: -556.086454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.086454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.181877 (E_RNA)
where:
Base-Base interactions energy: -417.008
where: short stacking energy: -164.669
Base-Backbone interact. energy: -0.592
local terms energy: -138.581736
where:
bonds (distance) C4'-P energy: -22.415
bonds (distance) P-C4' energy: -19.372
flat angles C4'-P-C4' energy: -31.583
flat angles P-C4'-P energy: -20.422
tors. eta vs tors. theta energy: -44.790
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: 7, replica: 6
=====================================
Write number: 497
Temperature: 1.200000
Total energy: -546.741834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.741834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.889739 (E_RNA)
where:
Base-Base interactions energy: -401.966
where: short stacking energy: -151.777
Base-Backbone interact. energy: -0.043
local terms energy: -144.881113
where:
bonds (distance) C4'-P energy: -24.778
bonds (distance) P-C4' energy: -24.039
flat angles C4'-P-C4' energy: -31.858
flat angles P-C4'-P energy: -19.520
tors. eta vs tors. theta energy: -44.685
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 497
Temperature: 1.250000
Total energy: -542.635719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.635719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.109269 (E_RNA)
where:
Base-Base interactions energy: -393.558
where: short stacking energy: -154.393
Base-Backbone interact. energy: -0.001
local terms energy: -149.549694
where:
bonds (distance) C4'-P energy: -28.594
bonds (distance) P-C4' energy: -28.546
flat angles C4'-P-C4' energy: -25.161
flat angles P-C4'-P energy: -20.643
tors. eta vs tors. theta energy: -46.606
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: 4
=====================================
Write number: 497
Temperature: 1.300000
Total energy: -533.344621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.344621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.656785 (E_RNA)
where:
Base-Base interactions energy: -393.888
where: short stacking energy: -151.084
Base-Backbone interact. energy: -0.004
local terms energy: -139.765203
where:
bonds (distance) C4'-P energy: -22.550
bonds (distance) P-C4' energy: -26.137
flat angles C4'-P-C4' energy: -29.037
flat angles P-C4'-P energy: -18.759
tors. eta vs tors. theta energy: -43.282
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: 10, replica: 8
=====================================
Write number: 497
Temperature: 1.350000
Total energy: -527.722986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.722986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.360092 (E_RNA)
where:
Base-Base interactions energy: -378.905
where: short stacking energy: -145.978
Base-Backbone interact. energy: -0.002
local terms energy: -149.933734
where:
bonds (distance) C4'-P energy: -23.587
bonds (distance) P-C4' energy: -26.879
flat angles C4'-P-C4' energy: -30.985
flat angles P-C4'-P energy: -23.131
tors. eta vs tors. theta energy: -45.351
Dist. restrs. and SS energy: 0.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 498
Temperature: 0.900000
Total energy: -602.217245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.217245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.632542 (E_RNA)
where:
Base-Base interactions energy: -427.770
where: short stacking energy: -174.710
Base-Backbone interact. energy: -0.001
local terms energy: -174.861310
where:
bonds (distance) C4'-P energy: -31.800
bonds (distance) P-C4' energy: -29.360
flat angles C4'-P-C4' energy: -33.158
flat angles P-C4'-P energy: -28.748
tors. eta vs tors. theta energy: -51.795
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: 2, replica: 5
=====================================
Write number: 498
Temperature: 0.950000
Total energy: -576.457979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.457979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.687604 (E_RNA)
where:
Base-Base interactions energy: -418.170
where: short stacking energy: -166.412
Base-Backbone interact. energy: -0.251
local terms energy: -158.266257
where:
bonds (distance) C4'-P energy: -23.370
bonds (distance) P-C4' energy: -26.737
flat angles C4'-P-C4' energy: -36.064
flat angles P-C4'-P energy: -26.539
tors. eta vs tors. theta energy: -45.557
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 498
Temperature: 1.000000
Total energy: -568.150892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.150892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.549525 (E_RNA)
where:
Base-Base interactions energy: -411.808
where: short stacking energy: -162.364
Base-Backbone interact. energy: -0.050
local terms energy: -156.691518
where:
bonds (distance) C4'-P energy: -29.148
bonds (distance) P-C4' energy: -29.788
flat angles C4'-P-C4' energy: -33.507
flat angles P-C4'-P energy: -17.660
tors. eta vs tors. theta energy: -46.588
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: 1
=====================================
Write number: 498
Temperature: 1.050000
Total energy: -566.833990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.833990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.292261 (E_RNA)
where:
Base-Base interactions energy: -423.213
where: short stacking energy: -173.289
Base-Backbone interact. energy: -0.001
local terms energy: -144.078984
where:
bonds (distance) C4'-P energy: -17.465
bonds (distance) P-C4' energy: -24.703
flat angles C4'-P-C4' energy: -25.513
flat angles P-C4'-P energy: -26.925
tors. eta vs tors. theta energy: -49.473
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: 10
=====================================
Write number: 498
Temperature: 1.100000
Total energy: -568.881095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.881095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.268087 (E_RNA)
where:
Base-Base interactions energy: -412.183
where: short stacking energy: -160.488
Base-Backbone interact. energy: -0.000
local terms energy: -157.084372
where:
bonds (distance) C4'-P energy: -32.146
bonds (distance) P-C4' energy: -26.749
flat angles C4'-P-C4' energy: -29.632
flat angles P-C4'-P energy: -20.386
tors. eta vs tors. theta energy: -48.173
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: 3
=====================================
Write number: 498
Temperature: 1.150000
Total energy: -551.642003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.642003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.834662 (E_RNA)
where:
Base-Base interactions energy: -406.044
where: short stacking energy: -162.738
Base-Backbone interact. energy: -0.001
local terms energy: -145.789569
where:
bonds (distance) C4'-P energy: -22.951
bonds (distance) P-C4' energy: -24.623
flat angles C4'-P-C4' energy: -30.999
flat angles P-C4'-P energy: -19.410
tors. eta vs tors. theta energy: -47.807
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: 7
=====================================
Write number: 498
Temperature: 1.200000
Total energy: -545.084174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.084174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.503201 (E_RNA)
where:
Base-Base interactions energy: -400.508
where: short stacking energy: -155.620
Base-Backbone interact. energy: -0.459
local terms energy: -144.536318
where:
bonds (distance) C4'-P energy: -23.071
bonds (distance) P-C4' energy: -27.040
flat angles C4'-P-C4' energy: -27.702
flat angles P-C4'-P energy: -20.527
tors. eta vs tors. theta energy: -46.196
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 498
Temperature: 1.250000
Total energy: -526.187268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.187268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.452655 (E_RNA)
where:
Base-Base interactions energy: -381.668
where: short stacking energy: -147.461
Base-Backbone interact. energy: -0.362
local terms energy: -144.423480
where:
bonds (distance) C4'-P energy: -23.049
bonds (distance) P-C4' energy: -31.334
flat angles C4'-P-C4' energy: -27.795
flat angles P-C4'-P energy: -18.389
tors. eta vs tors. theta energy: -43.856
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 498
Temperature: 1.300000
Total energy: -530.175423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.175423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.580785 (E_RNA)
where:
Base-Base interactions energy: -398.856
where: short stacking energy: -152.330
Base-Backbone interact. energy: -0.057
local terms energy: -131.667137
where:
bonds (distance) C4'-P energy: -20.234
bonds (distance) P-C4' energy: -19.740
flat angles C4'-P-C4' energy: -29.922
flat angles P-C4'-P energy: -20.825
tors. eta vs tors. theta energy: -40.946
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: 4
=====================================
Write number: 498
Temperature: 1.350000
Total energy: -524.538318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.538318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.144754 (E_RNA)
where:
Base-Base interactions energy: -387.217
where: short stacking energy: -157.801
Base-Backbone interact. energy: 0.060
local terms energy: -137.988040
where:
bonds (distance) C4'-P energy: -21.370
bonds (distance) P-C4' energy: -24.082
flat angles C4'-P-C4' energy: -25.245
flat angles P-C4'-P energy: -21.635
tors. eta vs tors. theta energy: -45.657
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: 1, replica: 9
=====================================
Write number: 499
Temperature: 0.900000
Total energy: -593.386395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.386395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.512948 (E_RNA)
where:
Base-Base interactions energy: -424.231
where: short stacking energy: -169.649
Base-Backbone interact. energy: -0.001
local terms energy: -169.417964
where:
bonds (distance) C4'-P energy: -28.620
bonds (distance) P-C4' energy: -32.094
flat angles C4'-P-C4' energy: -34.739
flat angles P-C4'-P energy: -24.609
tors. eta vs tors. theta energy: -49.356
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 499
Temperature: 0.950000
Total energy: -573.011828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.011828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.665366 (E_RNA)
where:
Base-Base interactions energy: -410.081
where: short stacking energy: -163.335
Base-Backbone interact. energy: -0.009
local terms energy: -163.665053
where:
bonds (distance) C4'-P energy: -24.337
bonds (distance) P-C4' energy: -33.243
flat angles C4'-P-C4' energy: -29.448
flat angles P-C4'-P energy: -27.201
tors. eta vs tors. theta energy: -49.436
Dist. restrs. and SS energy: 0.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 499
Temperature: 1.000000
Total energy: -570.391615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.391615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.633923 (E_RNA)
where:
Base-Base interactions energy: -414.691
where: short stacking energy: -164.591
Base-Backbone interact. energy: -0.001
local terms energy: -156.952032
where:
bonds (distance) C4'-P energy: -30.032
bonds (distance) P-C4' energy: -27.744
flat angles C4'-P-C4' energy: -32.496
flat angles P-C4'-P energy: -20.672
tors. eta vs tors. theta energy: -46.008
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.010 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 499
Temperature: 1.050000
Total energy: -566.686623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.686623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.889010 (E_RNA)
where:
Base-Base interactions energy: -412.232
where: short stacking energy: -164.654
Base-Backbone interact. energy: -0.002
local terms energy: -154.654422
where:
bonds (distance) C4'-P energy: -16.595
bonds (distance) P-C4' energy: -29.586
flat angles C4'-P-C4' energy: -36.508
flat angles P-C4'-P energy: -23.035
tors. eta vs tors. theta energy: -48.931
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 499
Temperature: 1.100000
Total energy: -561.274681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.274681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.455690 (E_RNA)
where:
Base-Base interactions energy: -410.526
where: short stacking energy: -163.321
Base-Backbone interact. energy: -0.001
local terms energy: -150.929001
where:
bonds (distance) C4'-P energy: -26.843
bonds (distance) P-C4' energy: -26.762
flat angles C4'-P-C4' energy: -33.299
flat angles P-C4'-P energy: -18.539
tors. eta vs tors. theta energy: -45.486
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: 7
=====================================
Write number: 499
Temperature: 1.150000
Total energy: -557.810365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.810365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.027845 (E_RNA)
where:
Base-Base interactions energy: -408.825
where: short stacking energy: -163.197
Base-Backbone interact. energy: -0.002
local terms energy: -149.275034
where:
bonds (distance) C4'-P energy: -22.946
bonds (distance) P-C4' energy: -29.607
flat angles C4'-P-C4' energy: -29.254
flat angles P-C4'-P energy: -19.736
tors. eta vs tors. theta energy: -47.732
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 499
Temperature: 1.200000
Total energy: -544.999395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.999395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.259754 (E_RNA)
where:
Base-Base interactions energy: -395.431
where: short stacking energy: -154.567
Base-Backbone interact. energy: -0.019
local terms energy: -152.241030
where:
bonds (distance) C4'-P energy: -25.331
bonds (distance) P-C4' energy: -23.362
flat angles C4'-P-C4' energy: -34.521
flat angles P-C4'-P energy: -23.827
tors. eta vs tors. theta energy: -45.199
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.432 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 499
Temperature: 1.250000
Total energy: -534.874515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.874515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.003083 (E_RNA)
where:
Base-Base interactions energy: -393.165
where: short stacking energy: -150.076
Base-Backbone interact. energy: -0.163
local terms energy: -141.675739
where:
bonds (distance) C4'-P energy: -20.463
bonds (distance) P-C4' energy: -26.333
flat angles C4'-P-C4' energy: -29.205
flat angles P-C4'-P energy: -21.805
tors. eta vs tors. theta energy: -43.870
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: 9, replica: 6
=====================================
Write number: 499
Temperature: 1.300000
Total energy: -526.209012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.209012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.533282 (E_RNA)
where:
Base-Base interactions energy: -386.458
where: short stacking energy: -150.569
Base-Backbone interact. energy: 1.473
local terms energy: -141.548464
where:
bonds (distance) C4'-P energy: -25.212
bonds (distance) P-C4' energy: -26.941
flat angles C4'-P-C4' energy: -27.621
flat angles P-C4'-P energy: -17.506
tors. eta vs tors. theta energy: -44.269
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: 4
=====================================
Write number: 499
Temperature: 1.350000
Total energy: -527.790589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.790589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.883651 (E_RNA)
where:
Base-Base interactions energy: -395.015
where: short stacking energy: -155.899
Base-Backbone interact. energy: -0.014
local terms energy: -132.854743
where:
bonds (distance) C4'-P energy: -19.888
bonds (distance) P-C4' energy: -20.522
flat angles C4'-P-C4' energy: -30.446
flat angles P-C4'-P energy: -18.975
tors. eta vs tors. theta energy: -43.024
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: 1, replica: 9
=====================================
Write number: 500
Temperature: 0.900000
Total energy: -597.618418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.618418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.702639 (E_RNA)
where:
Base-Base interactions energy: -427.938
where: short stacking energy: -168.839
Base-Backbone interact. energy: -0.000
local terms energy: -170.036381
where:
bonds (distance) C4'-P energy: -28.802
bonds (distance) P-C4' energy: -28.216
flat angles C4'-P-C4' energy: -35.210
flat angles P-C4'-P energy: -27.835
tors. eta vs tors. theta energy: -49.974
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 500
Temperature: 0.950000
Total energy: -587.528331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.528331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.737875 (E_RNA)
where:
Base-Base interactions energy: -423.581
where: short stacking energy: -171.031
Base-Backbone interact. energy: -0.017
local terms energy: -164.139674
where:
bonds (distance) C4'-P energy: -26.143
bonds (distance) P-C4' energy: -30.570
flat angles C4'-P-C4' energy: -32.678
flat angles P-C4'-P energy: -25.366
tors. eta vs tors. theta energy: -49.383
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: 1
=====================================
Write number: 500
Temperature: 1.000000
Total energy: -580.117819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.117819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.329204 (E_RNA)
where:
Base-Base interactions energy: -429.002
where: short stacking energy: -167.921
Base-Backbone interact. energy: -0.002
local terms energy: -151.324746
where:
bonds (distance) C4'-P energy: -25.835
bonds (distance) P-C4' energy: -29.216
flat angles C4'-P-C4' energy: -28.006
flat angles P-C4'-P energy: -20.347
tors. eta vs tors. theta energy: -47.921
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: 5
=====================================
Write number: 500
Temperature: 1.050000
Total energy: -569.005276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.005276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.114482 (E_RNA)
where:
Base-Base interactions energy: -411.023
where: short stacking energy: -160.575
Base-Backbone interact. energy: -0.009
local terms energy: -158.082385
where:
bonds (distance) C4'-P energy: -25.411
bonds (distance) P-C4' energy: -32.029
flat angles C4'-P-C4' energy: -31.356
flat angles P-C4'-P energy: -23.042
tors. eta vs tors. theta energy: -46.244
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 500
Temperature: 1.100000
Total energy: -549.292864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.292864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.426871 (E_RNA)
where:
Base-Base interactions energy: -398.036
where: short stacking energy: -151.263
Base-Backbone interact. energy: -0.417
local terms energy: -150.974567
where:
bonds (distance) C4'-P energy: -23.841
bonds (distance) P-C4' energy: -23.809
flat angles C4'-P-C4' energy: -33.026
flat angles P-C4'-P energy: -26.217
tors. eta vs tors. theta energy: -44.082
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 500
Temperature: 1.150000
Total energy: -550.106957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.106957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.127976 (E_RNA)
where:
Base-Base interactions energy: -403.217
where: short stacking energy: -160.397
Base-Backbone interact. energy: -0.054
local terms energy: -148.144799
where:
bonds (distance) C4'-P energy: -27.780
bonds (distance) P-C4' energy: -28.289
flat angles C4'-P-C4' energy: -27.263
flat angles P-C4'-P energy: -19.048
tors. eta vs tors. theta energy: -45.765
Dist. restrs. and SS energy: 1.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 500
Temperature: 1.200000
Total energy: -536.451970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.451970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.653395 (E_RNA)
where:
Base-Base interactions energy: -404.523
where: short stacking energy: -157.231
Base-Backbone interact. energy: -0.302
local terms energy: -131.828265
where:
bonds (distance) C4'-P energy: -18.686
bonds (distance) P-C4' energy: -23.267
flat angles C4'-P-C4' energy: -24.365
flat angles P-C4'-P energy: -20.295
tors. eta vs tors. theta energy: -45.214
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 500
Temperature: 1.250000
Total energy: -541.438910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.438910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.569860 (E_RNA)
where:
Base-Base interactions energy: -402.538
where: short stacking energy: -156.099
Base-Backbone interact. energy: -0.165
local terms energy: -138.866517
where:
bonds (distance) C4'-P energy: -22.106
bonds (distance) P-C4' energy: -23.032
flat angles C4'-P-C4' energy: -31.192
flat angles P-C4'-P energy: -18.339
tors. eta vs tors. theta energy: -44.197
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: 6
=====================================
Write number: 500
Temperature: 1.300000
Total energy: -521.322572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.322572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.606283 (E_RNA)
where:
Base-Base interactions energy: -390.469
where: short stacking energy: -146.183
Base-Backbone interact. energy: -0.350
local terms energy: -130.787890
where:
bonds (distance) C4'-P energy: -17.736
bonds (distance) P-C4' energy: -23.193
flat angles C4'-P-C4' energy: -30.294
flat angles P-C4'-P energy: -16.224
tors. eta vs tors. theta energy: -43.342
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: 10, replica: 4
=====================================
Write number: 500
Temperature: 1.350000
Total energy: -516.852733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.852733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.313927 (E_RNA)
where:
Base-Base interactions energy: -378.660
where: short stacking energy: -145.629
Base-Backbone interact. energy: -0.342
local terms energy: -138.548778
where:
bonds (distance) C4'-P energy: -17.115
bonds (distance) P-C4' energy: -26.492
flat angles C4'-P-C4' energy: -31.287
flat angles P-C4'-P energy: -21.548
tors. eta vs tors. theta energy: -42.106
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 501
Temperature: 0.900000
Total energy: -598.955542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.955542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.188039 (E_RNA)
where:
Base-Base interactions energy: -427.422
where: short stacking energy: -172.617
Base-Backbone interact. energy: -0.002
local terms energy: -172.303722
where:
bonds (distance) C4'-P energy: -29.227
bonds (distance) P-C4' energy: -30.846
flat angles C4'-P-C4' energy: -33.964
flat angles P-C4'-P energy: -28.495
tors. eta vs tors. theta energy: -49.771
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 501
Temperature: 0.950000
Total energy: -582.976084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.976084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.168020 (E_RNA)
where:
Base-Base interactions energy: -433.397
where: short stacking energy: -173.664
Base-Backbone interact. energy: -0.394
local terms energy: -150.515230
where:
bonds (distance) C4'-P energy: -24.428
bonds (distance) P-C4' energy: -21.706
flat angles C4'-P-C4' energy: -32.972
flat angles P-C4'-P energy: -25.338
tors. eta vs tors. theta energy: -46.071
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.139 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 501
Temperature: 1.000000
Total energy: -587.144875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.144875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.518691 (E_RNA)
where:
Base-Base interactions energy: -428.027
where: short stacking energy: -173.416
Base-Backbone interact. energy: -0.042
local terms energy: -159.449406
where:
bonds (distance) C4'-P energy: -29.447
bonds (distance) P-C4' energy: -24.249
flat angles C4'-P-C4' energy: -29.442
flat angles P-C4'-P energy: -26.315
tors. eta vs tors. theta energy: -49.996
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: 4, replica: 10
=====================================
Write number: 501
Temperature: 1.050000
Total energy: -568.310483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.310483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.748591 (E_RNA)
where:
Base-Base interactions energy: -411.621
where: short stacking energy: -164.324
Base-Backbone interact. energy: -0.147
local terms energy: -156.980543
where:
bonds (distance) C4'-P energy: -23.022
bonds (distance) P-C4' energy: -29.604
flat angles C4'-P-C4' energy: -31.786
flat angles P-C4'-P energy: -21.855
tors. eta vs tors. theta energy: -50.712
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 501
Temperature: 1.100000
Total energy: -557.786093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.786093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.921854 (E_RNA)
where:
Base-Base interactions energy: -410.183
where: short stacking energy: -161.757
Base-Backbone interact. energy: -0.001
local terms energy: -147.737599
where:
bonds (distance) C4'-P energy: -23.812
bonds (distance) P-C4' energy: -26.079
flat angles C4'-P-C4' energy: -28.695
flat angles P-C4'-P energy: -23.351
tors. eta vs tors. theta energy: -45.800
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: 6, replica: 7
=====================================
Write number: 501
Temperature: 1.150000
Total energy: -558.995736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.995736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.169341 (E_RNA)
where:
Base-Base interactions energy: -407.167
where: short stacking energy: -164.505
Base-Backbone interact. energy: -0.035
local terms energy: -152.217929
where:
bonds (distance) C4'-P energy: -27.217
bonds (distance) P-C4' energy: -26.971
flat angles C4'-P-C4' energy: -31.598
flat angles P-C4'-P energy: -21.065
tors. eta vs tors. theta energy: -45.367
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 501
Temperature: 1.200000
Total energy: -533.764559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.764559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.957106 (E_RNA)
where:
Base-Base interactions energy: -400.056
where: short stacking energy: -149.651
Base-Backbone interact. energy: -0.110
local terms energy: -133.791281
where:
bonds (distance) C4'-P energy: -22.771
bonds (distance) P-C4' energy: -23.476
flat angles C4'-P-C4' energy: -28.354
flat angles P-C4'-P energy: -17.620
tors. eta vs tors. theta energy: -41.570
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 501
Temperature: 1.250000
Total energy: -543.983886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.983886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.229497 (E_RNA)
where:
Base-Base interactions energy: -395.545
where: short stacking energy: -158.696
Base-Backbone interact. energy: -0.000
local terms energy: -149.684026
where:
bonds (distance) C4'-P energy: -23.752
bonds (distance) P-C4' energy: -24.834
flat angles C4'-P-C4' energy: -32.508
flat angles P-C4'-P energy: -23.708
tors. eta vs tors. theta energy: -44.882
Dist. restrs. and SS energy: 1.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 501
Temperature: 1.300000
Total energy: -514.131624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.131624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.521244 (E_RNA)
where:
Base-Base interactions energy: -377.081
where: short stacking energy: -140.652
Base-Backbone interact. energy: -0.045
local terms energy: -137.395026
where:
bonds (distance) C4'-P energy: -17.201
bonds (distance) P-C4' energy: -23.347
flat angles C4'-P-C4' energy: -29.694
flat angles P-C4'-P energy: -26.409
tors. eta vs tors. theta energy: -40.744
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: 10, replica: 4
=====================================
Write number: 501
Temperature: 1.350000
Total energy: -516.979367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.979367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.061817 (E_RNA)
where:
Base-Base interactions energy: -381.526
where: short stacking energy: -145.245
Base-Backbone interact. energy: -0.483
local terms energy: -135.052606
where:
bonds (distance) C4'-P energy: -23.431
bonds (distance) P-C4' energy: -22.100
flat angles C4'-P-C4' energy: -30.410
flat angles P-C4'-P energy: -18.086
tors. eta vs tors. theta energy: -41.026
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)
replica 2 ended at temp. level: 1, temp: 0.900000
for this replica:
moves confirmed at first: 16347346
moves confirmed later: 17545675
all moves confirmed: 33893021
percent of confirmed moves: 4.236628
current total energy: -526.139712
recalc. total energy: -526.139712
replica 9 ended at temp. level: 2, temp: 0.950000
for this replica:
moves confirmed at first: 16456456
moves confirmed later: 17593068
all moves confirmed: 34049524
percent of confirmed moves: 4.256190
current total energy: -541.160273
recalc. total energy: -541.160273
replica 1 ended at temp. level: 3, temp: 1.000000
for this replica:
moves confirmed at first: 16326899
moves confirmed later: 17526636
all moves confirmed: 33853535
percent of confirmed moves: 4.231692
current total energy: -533.954171
recalc. total energy: -533.954171
replica 10 ended at temp. level: 4, temp: 1.050000
for this replica:
moves confirmed at first: 18758726
moves confirmed later: 20326454
all moves confirmed: 39085180
percent of confirmed moves: 4.885648
current total energy: -515.085808
recalc. total energy: -515.085808
replica 7 ended at temp. level: 5, temp: 1.100000
for this replica:
moves confirmed at first: 16049355
moves confirmed later: 16996768
all moves confirmed: 33046123
percent of confirmed moves: 4.130765
current total energy: -521.116726
recalc. total energy: -521.116726
replica 5 ended at temp. level: 6, temp: 1.150000
for this replica:
moves confirmed at first: 16359577
moves confirmed later: 17551759
all moves confirmed: 33911336
percent of confirmed moves: 4.238917
current total energy: -525.638679
recalc. total energy: -525.638679
replica 3 ended at temp. level: 7, temp: 1.200000
for this replica:
moves confirmed at first: 16276017
moves confirmed later: 17416579
all moves confirmed: 33692596
percent of confirmed moves: 4.211575
current total energy: -492.964160
recalc. total energy: -492.964160
replica 8 ended at temp. level: 8, temp: 1.250000
for this replica:
moves confirmed at first: 17721547
moves confirmed later: 19131608
all moves confirmed: 36853155
percent of confirmed moves: 4.606644
current total energy: -492.224916
recalc. total energy: -492.224916
replica 6 ended at temp. level: 9, temp: 1.300000
for this replica:
moves confirmed at first: 16409122
moves confirmed later: 17634167
all moves confirmed: 34043289
percent of confirmed moves: 4.255411
current total energy: -473.684232
recalc. total energy: -473.684232
replica 4 ended at temp. level: 10, temp: 1.350000
for this replica:
moves confirmed at first: 16279635
moves confirmed later: 17444630
all moves confirmed: 33724265
percent of confirmed moves: 4.215533
current total energy: -425.087768
recalc. total energy: -425.087768
out arg RESULTS//1/SFN_2-e239570a_01
Time of doing 8000000 iterations: 4312.414 seconds