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/smoafinejad/SimRNP/test/SIMULATIONS/Demo2-4b4ccc3b/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/smoafinejad/SimRNP/test/SIMULATIONS/Demo2-4b4ccc3b/inputs/seq.fa: 1
curr_seq: _GGCGCGGCACCGUCCGCGGAACAAACGG_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GGCGCGGCACCGUCCGCGGAACAAACGG
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 28 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
exiting function: void RNAStructure::createFromSequence(char *chainIds, char** chainSeqs)
x_protein_frc: 0.000
x_rna_frc: 1.000
int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 145
n_atoms_counter: 145
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _..(((((......))))).........._
chain: 1: _.........(((.............)))_
nucl1: 6, chain1: 0, <---> nucl2: 13, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 13
nucl1: 5, chain1: 0, <---> nucl2: 14, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 14
nucl1: 4, chain1: 0, <---> nucl2: 15, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 15
nucl1: 3, chain1: 0, <---> nucl2: 16, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 16
nucl1: 2, chain1: 0, <---> nucl2: 17, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 17
nucl1: 11, chain1: 0, <---> nucl2: 25, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 25
nucl1: 10, chain1: 0, <---> nucl2: 26, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 26
nucl1: 9, chain1: 0, <---> nucl2: 27, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 27
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 28.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 800000
trajectory write in every 1600 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 0.900
successfully initiated
initiating replica nr: 2
before entireStruct->initialize(input)
file: /home/smoafinejad/SimRNP/test/SIMULATIONS/Demo2-4b4ccc3b/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/smoafinejad/SimRNP/test/SIMULATIONS/Demo2-4b4ccc3b/inputs/seq.fa: 1
curr_seq: _GGCGCGGCACCGUCCGCGGAACAAACGG_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GGCGCGGCACCGUCCGCGGAACAAACGG
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 28 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
exiting function: void RNAStructure::createFromSequence(char *chainIds, char** chainSeqs)
x_protein_frc: 0.000
x_rna_frc: 1.000
int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 145
n_atoms_counter: 145
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _..(((((......))))).........._
chain: 1: _.........(((.............)))_
nucl1: 6, chain1: 0, <---> nucl2: 13, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 13
nucl1: 5, chain1: 0, <---> nucl2: 14, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 14
nucl1: 4, chain1: 0, <---> nucl2: 15, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 15
nucl1: 3, chain1: 0, <---> nucl2: 16, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 16
nucl1: 2, chain1: 0, <---> nucl2: 17, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 17
nucl1: 11, chain1: 0, <---> nucl2: 25, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 25
nucl1: 10, chain1: 0, <---> nucl2: 26, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 26
nucl1: 9, chain1: 0, <---> nucl2: 27, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 27
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 28.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 800000
trajectory write in every 1600 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 0.950
successfully initiated
initiating replica nr: 3
before entireStruct->initialize(input)
file: /home/smoafinejad/SimRNP/test/SIMULATIONS/Demo2-4b4ccc3b/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/smoafinejad/SimRNP/test/SIMULATIONS/Demo2-4b4ccc3b/inputs/seq.fa: 1
curr_seq: _GGCGCGGCACCGUCCGCGGAACAAACGG_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GGCGCGGCACCGUCCGCGGAACAAACGG
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 28 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
exiting function: void RNAStructure::createFromSequence(char *chainIds, char** chainSeqs)
x_protein_frc: 0.000
x_rna_frc: 1.000
int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 145
n_atoms_counter: 145
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _..(((((......))))).........._
chain: 1: _.........(((.............)))_
nucl1: 6, chain1: 0, <---> nucl2: 13, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 13
nucl1: 5, chain1: 0, <---> nucl2: 14, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 14
nucl1: 4, chain1: 0, <---> nucl2: 15, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 15
nucl1: 3, chain1: 0, <---> nucl2: 16, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 16
nucl1: 2, chain1: 0, <---> nucl2: 17, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 17
nucl1: 11, chain1: 0, <---> nucl2: 25, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 25
nucl1: 10, chain1: 0, <---> nucl2: 26, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 26
nucl1: 9, chain1: 0, <---> nucl2: 27, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 27
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 28.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 800000
trajectory write in every 1600 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.000
successfully initiated
initiating replica nr: 4
before entireStruct->initialize(input)
file: /home/smoafinejad/SimRNP/test/SIMULATIONS/Demo2-4b4ccc3b/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/smoafinejad/SimRNP/test/SIMULATIONS/Demo2-4b4ccc3b/inputs/seq.fa: 1
curr_seq: _GGCGCGGCACCGUCCGCGGAACAAACGG_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GGCGCGGCACCGUCCGCGGAACAAACGG
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 28 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
exiting function: void RNAStructure::createFromSequence(char *chainIds, char** chainSeqs)
x_protein_frc: 0.000
x_rna_frc: 1.000
int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 145
n_atoms_counter: 145
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _..(((((......))))).........._
chain: 1: _.........(((.............)))_
nucl1: 6, chain1: 0, <---> nucl2: 13, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 13
nucl1: 5, chain1: 0, <---> nucl2: 14, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 14
nucl1: 4, chain1: 0, <---> nucl2: 15, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 15
nucl1: 3, chain1: 0, <---> nucl2: 16, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 16
nucl1: 2, chain1: 0, <---> nucl2: 17, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 17
nucl1: 11, chain1: 0, <---> nucl2: 25, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 25
nucl1: 10, chain1: 0, <---> nucl2: 26, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 26
nucl1: 9, chain1: 0, <---> nucl2: 27, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 27
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 28.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 800000
trajectory write in every 1600 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.050
successfully initiated
initiating replica nr: 5
before entireStruct->initialize(input)
file: /home/smoafinejad/SimRNP/test/SIMULATIONS/Demo2-4b4ccc3b/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/smoafinejad/SimRNP/test/SIMULATIONS/Demo2-4b4ccc3b/inputs/seq.fa: 1
curr_seq: _GGCGCGGCACCGUCCGCGGAACAAACGG_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GGCGCGGCACCGUCCGCGGAACAAACGG
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 28 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
exiting function: void RNAStructure::createFromSequence(char *chainIds, char** chainSeqs)
x_protein_frc: 0.000
x_rna_frc: 1.000
int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 145
n_atoms_counter: 145
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _..(((((......))))).........._
chain: 1: _.........(((.............)))_
nucl1: 6, chain1: 0, <---> nucl2: 13, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 13
nucl1: 5, chain1: 0, <---> nucl2: 14, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 14
nucl1: 4, chain1: 0, <---> nucl2: 15, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 15
nucl1: 3, chain1: 0, <---> nucl2: 16, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 16
nucl1: 2, chain1: 0, <---> nucl2: 17, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 17
nucl1: 11, chain1: 0, <---> nucl2: 25, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 25
nucl1: 10, chain1: 0, <---> nucl2: 26, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 26
nucl1: 9, chain1: 0, <---> nucl2: 27, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 27
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 28.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 800000
trajectory write in every 1600 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.100
successfully initiated
initiating replica nr: 6
before entireStruct->initialize(input)
file: /home/smoafinejad/SimRNP/test/SIMULATIONS/Demo2-4b4ccc3b/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/smoafinejad/SimRNP/test/SIMULATIONS/Demo2-4b4ccc3b/inputs/seq.fa: 1
curr_seq: _GGCGCGGCACCGUCCGCGGAACAAACGG_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GGCGCGGCACCGUCCGCGGAACAAACGG
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 28 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
exiting function: void RNAStructure::createFromSequence(char *chainIds, char** chainSeqs)
x_protein_frc: 0.000
x_rna_frc: 1.000
int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 145
n_atoms_counter: 145
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _..(((((......))))).........._
chain: 1: _.........(((.............)))_
nucl1: 6, chain1: 0, <---> nucl2: 13, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 13
nucl1: 5, chain1: 0, <---> nucl2: 14, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 14
nucl1: 4, chain1: 0, <---> nucl2: 15, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 15
nucl1: 3, chain1: 0, <---> nucl2: 16, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 16
nucl1: 2, chain1: 0, <---> nucl2: 17, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 17
nucl1: 11, chain1: 0, <---> nucl2: 25, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 25
nucl1: 10, chain1: 0, <---> nucl2: 26, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 26
nucl1: 9, chain1: 0, <---> nucl2: 27, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 27
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 28.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 800000
trajectory write in every 1600 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.150
successfully initiated
initiating replica nr: 7
before entireStruct->initialize(input)
file: /home/smoafinejad/SimRNP/test/SIMULATIONS/Demo2-4b4ccc3b/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/smoafinejad/SimRNP/test/SIMULATIONS/Demo2-4b4ccc3b/inputs/seq.fa: 1
curr_seq: _GGCGCGGCACCGUCCGCGGAACAAACGG_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GGCGCGGCACCGUCCGCGGAACAAACGG
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 28 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
exiting function: void RNAStructure::createFromSequence(char *chainIds, char** chainSeqs)
x_protein_frc: 0.000
x_rna_frc: 1.000
int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 145
n_atoms_counter: 145
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _..(((((......))))).........._
chain: 1: _.........(((.............)))_
nucl1: 6, chain1: 0, <---> nucl2: 13, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 13
nucl1: 5, chain1: 0, <---> nucl2: 14, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 14
nucl1: 4, chain1: 0, <---> nucl2: 15, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 15
nucl1: 3, chain1: 0, <---> nucl2: 16, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 16
nucl1: 2, chain1: 0, <---> nucl2: 17, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 17
nucl1: 11, chain1: 0, <---> nucl2: 25, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 25
nucl1: 10, chain1: 0, <---> nucl2: 26, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 26
nucl1: 9, chain1: 0, <---> nucl2: 27, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 27
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 28.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 800000
trajectory write in every 1600 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.200
successfully initiated
initiating replica nr: 8
before entireStruct->initialize(input)
file: /home/smoafinejad/SimRNP/test/SIMULATIONS/Demo2-4b4ccc3b/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/smoafinejad/SimRNP/test/SIMULATIONS/Demo2-4b4ccc3b/inputs/seq.fa: 1
curr_seq: _GGCGCGGCACCGUCCGCGGAACAAACGG_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GGCGCGGCACCGUCCGCGGAACAAACGG
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 28 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
exiting function: void RNAStructure::createFromSequence(char *chainIds, char** chainSeqs)
x_protein_frc: 0.000
x_rna_frc: 1.000
int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 145
n_atoms_counter: 145
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _..(((((......))))).........._
chain: 1: _.........(((.............)))_
nucl1: 6, chain1: 0, <---> nucl2: 13, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 13
nucl1: 5, chain1: 0, <---> nucl2: 14, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 14
nucl1: 4, chain1: 0, <---> nucl2: 15, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 15
nucl1: 3, chain1: 0, <---> nucl2: 16, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 16
nucl1: 2, chain1: 0, <---> nucl2: 17, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 17
nucl1: 11, chain1: 0, <---> nucl2: 25, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 25
nucl1: 10, chain1: 0, <---> nucl2: 26, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 26
nucl1: 9, chain1: 0, <---> nucl2: 27, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 27
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 28.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 800000
trajectory write in every 1600 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.250
successfully initiated
initiating replica nr: 9
before entireStruct->initialize(input)
file: /home/smoafinejad/SimRNP/test/SIMULATIONS/Demo2-4b4ccc3b/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/smoafinejad/SimRNP/test/SIMULATIONS/Demo2-4b4ccc3b/inputs/seq.fa: 1
curr_seq: _GGCGCGGCACCGUCCGCGGAACAAACGG_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GGCGCGGCACCGUCCGCGGAACAAACGG
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 28 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
exiting function: void RNAStructure::createFromSequence(char *chainIds, char** chainSeqs)
x_protein_frc: 0.000
x_rna_frc: 1.000
int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 145
n_atoms_counter: 145
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _..(((((......))))).........._
chain: 1: _.........(((.............)))_
nucl1: 6, chain1: 0, <---> nucl2: 13, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 13
nucl1: 5, chain1: 0, <---> nucl2: 14, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 14
nucl1: 4, chain1: 0, <---> nucl2: 15, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 15
nucl1: 3, chain1: 0, <---> nucl2: 16, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 16
nucl1: 2, chain1: 0, <---> nucl2: 17, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 17
nucl1: 11, chain1: 0, <---> nucl2: 25, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 25
nucl1: 10, chain1: 0, <---> nucl2: 26, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 26
nucl1: 9, chain1: 0, <---> nucl2: 27, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 27
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 28.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 800000
trajectory write in every 1600 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.300
successfully initiated
initiating replica nr: 10
before entireStruct->initialize(input)
file: /home/smoafinejad/SimRNP/test/SIMULATIONS/Demo2-4b4ccc3b/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/smoafinejad/SimRNP/test/SIMULATIONS/Demo2-4b4ccc3b/inputs/seq.fa: 1
curr_seq: _GGCGCGGCACCGUCCGCGGAACAAACGG_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GGCGCGGCACCGUCCGCGGAACAAACGG
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 28 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
exiting function: void RNAStructure::createFromSequence(char *chainIds, char** chainSeqs)
x_protein_frc: 0.000
x_rna_frc: 1.000
int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 145
n_atoms_counter: 145
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _..(((((......))))).........._
chain: 1: _.........(((.............)))_
nucl1: 6, chain1: 0, <---> nucl2: 13, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 13
nucl1: 5, chain1: 0, <---> nucl2: 14, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 14
nucl1: 4, chain1: 0, <---> nucl2: 15, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 15
nucl1: 3, chain1: 0, <---> nucl2: 16, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 16
nucl1: 2, chain1: 0, <---> nucl2: 17, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 17
nucl1: 11, chain1: 0, <---> nucl2: 25, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 25
nucl1: 10, chain1: 0, <---> nucl2: 26, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 26
nucl1: 9, chain1: 0, <---> nucl2: 27, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 27
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 28.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 800000
trajectory write in every 1600 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.350
successfully initiated
.calculating
program compiled for parallel execution of replicas in Replica Exchange MC method
program can utilize maximum as many CPU cores as replicas, in this case: 10
==================================
temp. level: 1, replica: 1
=====================================
Write number: 1
Temperature: 0.900000
Total energy: 164.348997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 164.348997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.426613 (E_RNA)
where:
Base-Base interactions energy: -1.398
where: short stacking energy: -1.398
Base-Backbone interact. energy: -0.000
local terms energy: -104.029047
where:
bonds (distance) C4'-P energy: -27.204
bonds (distance) P-C4' energy: -25.945
flat angles C4'-P-C4' energy: -20.558
flat angles P-C4'-P energy: -23.516
tors. eta vs tors. theta energy: -6.805
Dist. restrs. and SS energy: 269.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 1
Temperature: 0.950000
Total energy: 164.348997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 164.348997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.426613 (E_RNA)
where:
Base-Base interactions energy: -1.398
where: short stacking energy: -1.398
Base-Backbone interact. energy: -0.000
local terms energy: -104.029047
where:
bonds (distance) C4'-P energy: -27.204
bonds (distance) P-C4' energy: -25.945
flat angles C4'-P-C4' energy: -20.558
flat angles P-C4'-P energy: -23.516
tors. eta vs tors. theta energy: -6.805
Dist. restrs. and SS energy: 269.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 1
Temperature: 1.000000
Total energy: 164.348997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 164.348997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.426613 (E_RNA)
where:
Base-Base interactions energy: -1.398
where: short stacking energy: -1.398
Base-Backbone interact. energy: -0.000
local terms energy: -104.029047
where:
bonds (distance) C4'-P energy: -27.204
bonds (distance) P-C4' energy: -25.945
flat angles C4'-P-C4' energy: -20.558
flat angles P-C4'-P energy: -23.516
tors. eta vs tors. theta energy: -6.805
Dist. restrs. and SS energy: 269.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 1
Temperature: 1.050000
Total energy: 164.348997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 164.348997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.426613 (E_RNA)
where:
Base-Base interactions energy: -1.398
where: short stacking energy: -1.398
Base-Backbone interact. energy: -0.000
local terms energy: -104.029047
where:
bonds (distance) C4'-P energy: -27.204
bonds (distance) P-C4' energy: -25.945
flat angles C4'-P-C4' energy: -20.558
flat angles P-C4'-P energy: -23.516
tors. eta vs tors. theta energy: -6.805
Dist. restrs. and SS energy: 269.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 1
Temperature: 1.100000
Total energy: 164.348997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 164.348997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.426613 (E_RNA)
where:
Base-Base interactions energy: -1.398
where: short stacking energy: -1.398
Base-Backbone interact. energy: -0.000
local terms energy: -104.029047
where:
bonds (distance) C4'-P energy: -27.204
bonds (distance) P-C4' energy: -25.945
flat angles C4'-P-C4' energy: -20.558
flat angles P-C4'-P energy: -23.516
tors. eta vs tors. theta energy: -6.805
Dist. restrs. and SS energy: 269.776 (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: 6
=====================================
Write number: 1
Temperature: 1.150000
Total energy: 164.348997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 164.348997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.426613 (E_RNA)
where:
Base-Base interactions energy: -1.398
where: short stacking energy: -1.398
Base-Backbone interact. energy: -0.000
local terms energy: -104.029047
where:
bonds (distance) C4'-P energy: -27.204
bonds (distance) P-C4' energy: -25.945
flat angles C4'-P-C4' energy: -20.558
flat angles P-C4'-P energy: -23.516
tors. eta vs tors. theta energy: -6.805
Dist. restrs. and SS energy: 269.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 1
Temperature: 1.200000
Total energy: 164.348997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 164.348997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.426613 (E_RNA)
where:
Base-Base interactions energy: -1.398
where: short stacking energy: -1.398
Base-Backbone interact. energy: -0.000
local terms energy: -104.029047
where:
bonds (distance) C4'-P energy: -27.204
bonds (distance) P-C4' energy: -25.945
flat angles C4'-P-C4' energy: -20.558
flat angles P-C4'-P energy: -23.516
tors. eta vs tors. theta energy: -6.805
Dist. restrs. and SS energy: 269.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 1
Temperature: 1.250000
Total energy: 164.348997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 164.348997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.426613 (E_RNA)
where:
Base-Base interactions energy: -1.398
where: short stacking energy: -1.398
Base-Backbone interact. energy: -0.000
local terms energy: -104.029047
where:
bonds (distance) C4'-P energy: -27.204
bonds (distance) P-C4' energy: -25.945
flat angles C4'-P-C4' energy: -20.558
flat angles P-C4'-P energy: -23.516
tors. eta vs tors. theta energy: -6.805
Dist. restrs. and SS energy: 269.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 1
Temperature: 1.300000
Total energy: 164.348997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 164.348997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.426613 (E_RNA)
where:
Base-Base interactions energy: -1.398
where: short stacking energy: -1.398
Base-Backbone interact. energy: -0.000
local terms energy: -104.029047
where:
bonds (distance) C4'-P energy: -27.204
bonds (distance) P-C4' energy: -25.945
flat angles C4'-P-C4' energy: -20.558
flat angles P-C4'-P energy: -23.516
tors. eta vs tors. theta energy: -6.805
Dist. restrs. and SS energy: 269.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 1
Temperature: 1.350000
Total energy: 164.348997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 164.348997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.426613 (E_RNA)
where:
Base-Base interactions energy: -1.398
where: short stacking energy: -1.398
Base-Backbone interact. energy: -0.000
local terms energy: -104.029047
where:
bonds (distance) C4'-P energy: -27.204
bonds (distance) P-C4' energy: -25.945
flat angles C4'-P-C4' energy: -20.558
flat angles P-C4'-P energy: -23.516
tors. eta vs tors. theta energy: -6.805
Dist. restrs. and SS energy: 269.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 2
Temperature: 0.900000
Total energy: -50.071826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -50.071826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.497626 (E_RNA)
where:
Base-Base interactions energy: -72.108
where: short stacking energy: -64.439
Base-Backbone interact. energy: -0.827
local terms energy: -69.562716
where:
bonds (distance) C4'-P energy: -17.493
bonds (distance) P-C4' energy: -20.393
flat angles C4'-P-C4' energy: -16.017
flat angles P-C4'-P energy: -4.882
tors. eta vs tors. theta energy: -10.778
Dist. restrs. and SS energy: 92.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 2
Temperature: 0.950000
Total energy: -27.951856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -27.951856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.363710 (E_RNA)
where:
Base-Base interactions energy: -60.706
where: short stacking energy: -58.083
Base-Backbone interact. energy: -0.257
local terms energy: -84.400946
where:
bonds (distance) C4'-P energy: -20.987
bonds (distance) P-C4' energy: -19.431
flat angles C4'-P-C4' energy: -17.957
flat angles P-C4'-P energy: -12.959
tors. eta vs tors. theta energy: -13.067
Dist. restrs. and SS energy: 117.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 2
Temperature: 1.000000
Total energy: -81.821712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -81.821712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -134.959456 (E_RNA)
where:
Base-Base interactions energy: -63.948
where: short stacking energy: -44.131
Base-Backbone interact. energy: -0.381
local terms energy: -70.631434
where:
bonds (distance) C4'-P energy: -20.618
bonds (distance) P-C4' energy: -21.939
flat angles C4'-P-C4' energy: -11.682
flat angles P-C4'-P energy: -9.491
tors. eta vs tors. theta energy: -6.902
Dist. restrs. and SS energy: 53.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 2
Temperature: 1.050000
Total energy: -93.755187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.755187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -134.222682 (E_RNA)
where:
Base-Base interactions energy: -76.649
where: short stacking energy: -44.713
Base-Backbone interact. energy: -0.777
local terms energy: -56.796618
where:
bonds (distance) C4'-P energy: -12.488
bonds (distance) P-C4' energy: -13.513
flat angles C4'-P-C4' energy: -17.106
flat angles P-C4'-P energy: -7.610
tors. eta vs tors. theta energy: -6.081
Dist. restrs. and SS energy: 40.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 2
Temperature: 1.100000
Total energy: -61.553958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -61.553958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.791406 (E_RNA)
where:
Base-Base interactions energy: -42.983
where: short stacking energy: -26.078
Base-Backbone interact. energy: 1.107
local terms energy: -53.915498
where:
bonds (distance) C4'-P energy: -16.582
bonds (distance) P-C4' energy: -12.710
flat angles C4'-P-C4' energy: -15.017
flat angles P-C4'-P energy: -7.253
tors. eta vs tors. theta energy: -2.353
Dist. restrs. and SS energy: 34.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 2
Temperature: 1.150000
Total energy: -48.053403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -48.053403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -85.038769 (E_RNA)
where:
Base-Base interactions energy: -26.083
where: short stacking energy: -24.105
Base-Backbone interact. energy: -0.072
local terms energy: -58.883117
where:
bonds (distance) C4'-P energy: -16.798
bonds (distance) P-C4' energy: -16.173
flat angles C4'-P-C4' energy: -16.462
flat angles P-C4'-P energy: -9.259
tors. eta vs tors. theta energy: -0.191
Dist. restrs. and SS energy: 36.985 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 2
Temperature: 1.200000
Total energy: -76.140936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -76.140936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -122.310047 (E_RNA)
where:
Base-Base interactions energy: -53.398
where: short stacking energy: -37.542
Base-Backbone interact. energy: -0.557
local terms energy: -68.354709
where:
bonds (distance) C4'-P energy: -17.393
bonds (distance) P-C4' energy: -20.164
flat angles C4'-P-C4' energy: -12.255
flat angles P-C4'-P energy: -12.114
tors. eta vs tors. theta energy: -6.428
Dist. restrs. and SS energy: 46.169 (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: 2
Temperature: 1.250000
Total energy: -111.758063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -111.758063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.634344 (E_RNA)
where:
Base-Base interactions energy: -73.660
where: short stacking energy: -38.746
Base-Backbone interact. energy: -0.776
local terms energy: -68.198780
where:
bonds (distance) C4'-P energy: -22.241
bonds (distance) P-C4' energy: -18.284
flat angles C4'-P-C4' energy: -18.160
flat angles P-C4'-P energy: -11.914
tors. eta vs tors. theta energy: 2.400
Dist. restrs. and SS energy: 30.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 2
Temperature: 1.300000
Total energy: -54.079092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -54.079092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.194916 (E_RNA)
where:
Base-Base interactions energy: -32.997
where: short stacking energy: -18.768
Base-Backbone interact. energy: 0.492
local terms energy: -56.690663
where:
bonds (distance) C4'-P energy: -16.085
bonds (distance) P-C4' energy: -16.397
flat angles C4'-P-C4' energy: -16.660
flat angles P-C4'-P energy: -8.774
tors. eta vs tors. theta energy: 1.226
Dist. restrs. and SS energy: 35.116 (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: 2
Temperature: 1.350000
Total energy: -55.442501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -55.442501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -86.726839 (E_RNA)
where:
Base-Base interactions energy: -39.019
where: short stacking energy: -22.388
Base-Backbone interact. energy: -0.485
local terms energy: -47.223141
where:
bonds (distance) C4'-P energy: -12.715
bonds (distance) P-C4' energy: -18.030
flat angles C4'-P-C4' energy: -15.075
flat angles P-C4'-P energy: -2.270
tors. eta vs tors. theta energy: 0.867
Dist. restrs. and SS energy: 31.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 3
Temperature: 0.900000
Total energy: -151.224835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.224835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.531981 (E_RNA)
where:
Base-Base interactions energy: -103.136
where: short stacking energy: -50.354
Base-Backbone interact. energy: -0.677
local terms energy: -56.718536
where:
bonds (distance) C4'-P energy: -12.306
bonds (distance) P-C4' energy: -16.404
flat angles C4'-P-C4' energy: -12.323
flat angles P-C4'-P energy: -11.519
tors. eta vs tors. theta energy: -4.168
Dist. restrs. and SS energy: 9.307 (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: 3
=====================================
Write number: 3
Temperature: 0.950000
Total energy: -144.431458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.431458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.322628 (E_RNA)
where:
Base-Base interactions energy: -99.029
where: short stacking energy: -56.828
Base-Backbone interact. energy: -1.302
local terms energy: -75.990825
where:
bonds (distance) C4'-P energy: -16.255
bonds (distance) P-C4' energy: -19.739
flat angles C4'-P-C4' energy: -17.000
flat angles P-C4'-P energy: -10.761
tors. eta vs tors. theta energy: -12.236
Dist. restrs. and SS energy: 31.891 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 3
Temperature: 1.000000
Total energy: -143.489614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.489614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.065904 (E_RNA)
where:
Base-Base interactions energy: -93.486
where: short stacking energy: -47.986
Base-Backbone interact. energy: 0.412
local terms energy: -58.991956
where:
bonds (distance) C4'-P energy: -16.464
bonds (distance) P-C4' energy: -17.069
flat angles C4'-P-C4' energy: -9.412
flat angles P-C4'-P energy: -8.829
tors. eta vs tors. theta energy: -7.219
Dist. restrs. and SS energy: 8.576 (S_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: -170.498713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.498713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.214089 (E_RNA)
where:
Base-Base interactions energy: -105.804
where: short stacking energy: -56.865
Base-Backbone interact. energy: -1.154
local terms energy: -74.256087
where:
bonds (distance) C4'-P energy: -15.712
bonds (distance) P-C4' energy: -18.732
flat angles C4'-P-C4' energy: -22.082
flat angles P-C4'-P energy: -8.497
tors. eta vs tors. theta energy: -9.233
Dist. restrs. and SS energy: 10.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 3
Temperature: 1.100000
Total energy: -144.001849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.001849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.515330 (E_RNA)
where:
Base-Base interactions energy: -91.149
where: short stacking energy: -48.172
Base-Backbone interact. energy: -0.970
local terms energy: -67.396796
where:
bonds (distance) C4'-P energy: -14.616
bonds (distance) P-C4' energy: -19.840
flat angles C4'-P-C4' energy: -12.298
flat angles P-C4'-P energy: -9.661
tors. eta vs tors. theta energy: -10.981
Dist. restrs. and SS energy: 15.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 3
Temperature: 1.150000
Total energy: -135.001822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.001822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -140.550502 (E_RNA)
where:
Base-Base interactions energy: -81.902
where: short stacking energy: -36.198
Base-Backbone interact. energy: -0.366
local terms energy: -58.282048
where:
bonds (distance) C4'-P energy: -16.872
bonds (distance) P-C4' energy: -17.878
flat angles C4'-P-C4' energy: -18.613
flat angles P-C4'-P energy: -4.902
tors. eta vs tors. theta energy: -0.016
Dist. restrs. and SS energy: 5.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 3
Temperature: 1.200000
Total energy: -107.720545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.720545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -119.823830 (E_RNA)
where:
Base-Base interactions energy: -64.605
where: short stacking energy: -25.393
Base-Backbone interact. energy: -0.693
local terms energy: -54.526367
where:
bonds (distance) C4'-P energy: -10.570
bonds (distance) P-C4' energy: -16.245
flat angles C4'-P-C4' energy: -13.795
flat angles P-C4'-P energy: -14.136
tors. eta vs tors. theta energy: 0.218
Dist. restrs. and SS energy: 12.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 3
Temperature: 1.250000
Total energy: -123.823950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -123.823950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.837681 (E_RNA)
where:
Base-Base interactions energy: -80.650
where: short stacking energy: -36.245
Base-Backbone interact. energy: -0.290
local terms energy: -54.896881
where:
bonds (distance) C4'-P energy: -13.379
bonds (distance) P-C4' energy: -14.148
flat angles C4'-P-C4' energy: -14.846
flat angles P-C4'-P energy: -8.851
tors. eta vs tors. theta energy: -3.674
Dist. restrs. and SS energy: 12.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 3
Temperature: 1.300000
Total energy: -92.631198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.631198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.643950 (E_RNA)
where:
Base-Base interactions energy: -62.446
where: short stacking energy: -26.269
Base-Backbone interact. energy: 1.256
local terms energy: -49.453978
where:
bonds (distance) C4'-P energy: -17.563
bonds (distance) P-C4' energy: -15.179
flat angles C4'-P-C4' energy: -15.604
flat angles P-C4'-P energy: -8.152
tors. eta vs tors. theta energy: 7.044
Dist. restrs. and SS energy: 18.013 (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: 10
=====================================
Write number: 3
Temperature: 1.350000
Total energy: -107.746217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.746217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -116.473995 (E_RNA)
where:
Base-Base interactions energy: -57.563
where: short stacking energy: -20.550
Base-Backbone interact. energy: 0.165
local terms energy: -59.075227
where:
bonds (distance) C4'-P energy: -12.350
bonds (distance) P-C4' energy: -18.866
flat angles C4'-P-C4' energy: -13.169
flat angles P-C4'-P energy: -15.519
tors. eta vs tors. theta energy: 0.829
Dist. restrs. and SS energy: 8.728 (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: 4
Temperature: 0.900000
Total energy: -175.316521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.316521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.089732 (E_RNA)
where:
Base-Base interactions energy: -122.228
where: short stacking energy: -52.350
Base-Backbone interact. energy: -1.413
local terms energy: -62.449058
where:
bonds (distance) C4'-P energy: -10.893
bonds (distance) P-C4' energy: -22.473
flat angles C4'-P-C4' energy: -14.444
flat angles P-C4'-P energy: -10.267
tors. eta vs tors. theta energy: -4.373
Dist. restrs. and SS energy: 10.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 4
Temperature: 0.950000
Total energy: -152.635721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.635721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.768402 (E_RNA)
where:
Base-Base interactions energy: -106.669
where: short stacking energy: -52.369
Base-Backbone interact. energy: -0.870
local terms energy: -70.228914
where:
bonds (distance) C4'-P energy: -20.341
bonds (distance) P-C4' energy: -18.838
flat angles C4'-P-C4' energy: -18.964
flat angles P-C4'-P energy: -4.731
tors. eta vs tors. theta energy: -7.355
Dist. restrs. and SS energy: 25.133 (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: 5
=====================================
Write number: 4
Temperature: 1.000000
Total energy: -170.075834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.075834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.522012 (E_RNA)
where:
Base-Base interactions energy: -129.714
where: short stacking energy: -52.670
Base-Backbone interact. energy: 0.886
local terms energy: -49.693745
where:
bonds (distance) C4'-P energy: -10.563
bonds (distance) P-C4' energy: -18.072
flat angles C4'-P-C4' energy: -14.854
flat angles P-C4'-P energy: -7.488
tors. eta vs tors. theta energy: 1.282
Dist. restrs. and SS energy: 8.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 4
Temperature: 1.050000
Total energy: -197.154217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.154217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.018982 (E_RNA)
where:
Base-Base interactions energy: -132.074
where: short stacking energy: -53.525
Base-Backbone interact. energy: -0.271
local terms energy: -68.673370
where:
bonds (distance) C4'-P energy: -16.625
bonds (distance) P-C4' energy: -17.859
flat angles C4'-P-C4' energy: -15.601
flat angles P-C4'-P energy: -12.654
tors. eta vs tors. theta energy: -5.935
Dist. restrs. and SS energy: 3.865 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 4
Temperature: 1.100000
Total energy: -164.788657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.788657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.734357 (E_RNA)
where:
Base-Base interactions energy: -109.095
where: short stacking energy: -34.640
Base-Backbone interact. energy: -0.512
local terms energy: -61.126555
where:
bonds (distance) C4'-P energy: -12.690
bonds (distance) P-C4' energy: -20.439
flat angles C4'-P-C4' energy: -15.279
flat angles P-C4'-P energy: -7.868
tors. eta vs tors. theta energy: -4.850
Dist. restrs. and SS energy: 5.946 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 4
Temperature: 1.150000
Total energy: -140.861848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.861848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.149240 (E_RNA)
where:
Base-Base interactions energy: -92.542
where: short stacking energy: -39.411
Base-Backbone interact. energy: -1.218
local terms energy: -58.389318
where:
bonds (distance) C4'-P energy: -18.714
bonds (distance) P-C4' energy: -11.819
flat angles C4'-P-C4' energy: -9.365
flat angles P-C4'-P energy: -7.003
tors. eta vs tors. theta energy: -11.489
Dist. restrs. and SS energy: 11.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 4
Temperature: 1.200000
Total energy: -173.365396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.365396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.175984 (E_RNA)
where:
Base-Base interactions energy: -121.234
where: short stacking energy: -45.692
Base-Backbone interact. energy: -1.167
local terms energy: -51.774848
where:
bonds (distance) C4'-P energy: -13.493
bonds (distance) P-C4' energy: -12.334
flat angles C4'-P-C4' energy: -16.182
flat angles P-C4'-P energy: -8.725
tors. eta vs tors. theta energy: -1.041
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: 6
=====================================
Write number: 4
Temperature: 1.250000
Total energy: -100.080277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.080277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -113.004358 (E_RNA)
where:
Base-Base interactions energy: -64.802
where: short stacking energy: -30.993
Base-Backbone interact. energy: -0.317
local terms energy: -47.884859
where:
bonds (distance) C4'-P energy: -10.332
bonds (distance) P-C4' energy: -18.543
flat angles C4'-P-C4' energy: -14.752
flat angles P-C4'-P energy: -3.991
tors. eta vs tors. theta energy: -0.267
Dist. restrs. and SS energy: 12.924 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 4
Temperature: 1.300000
Total energy: -113.875690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -113.875690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -120.021439 (E_RNA)
where:
Base-Base interactions energy: -68.179
where: short stacking energy: -27.667
Base-Backbone interact. energy: -1.228
local terms energy: -50.614976
where:
bonds (distance) C4'-P energy: -15.508
bonds (distance) P-C4' energy: -20.281
flat angles C4'-P-C4' energy: -9.700
flat angles P-C4'-P energy: -8.058
tors. eta vs tors. theta energy: 2.932
Dist. restrs. and SS energy: 6.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 4
Temperature: 1.350000
Total energy: -81.664227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -81.664227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.373604 (E_RNA)
where:
Base-Base interactions energy: -52.027
where: short stacking energy: -22.231
Base-Backbone interact. energy: -1.191
local terms energy: -54.155594
where:
bonds (distance) C4'-P energy: -17.534
bonds (distance) P-C4' energy: -13.733
flat angles C4'-P-C4' energy: -18.685
flat angles P-C4'-P energy: -7.194
tors. eta vs tors. theta energy: 2.989
Dist. restrs. and SS energy: 25.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 5
Temperature: 0.900000
Total energy: -183.044944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.044944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.943325 (E_RNA)
where:
Base-Base interactions energy: -125.224
where: short stacking energy: -50.210
Base-Backbone interact. energy: -0.522
local terms energy: -67.197217
where:
bonds (distance) C4'-P energy: -17.930
bonds (distance) P-C4' energy: -19.288
flat angles C4'-P-C4' energy: -18.898
flat angles P-C4'-P energy: -7.515
tors. eta vs tors. theta energy: -3.566
Dist. restrs. and SS energy: 9.898 (S_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: -190.878207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.878207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.961200 (E_RNA)
where:
Base-Base interactions energy: -125.125
where: short stacking energy: -51.746
Base-Backbone interact. energy: 0.973
local terms energy: -74.809144
where:
bonds (distance) C4'-P energy: -19.923
bonds (distance) P-C4' energy: -18.078
flat angles C4'-P-C4' energy: -19.396
flat angles P-C4'-P energy: -14.424
tors. eta vs tors. theta energy: -2.988
Dist. restrs. and SS energy: 8.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 5
Temperature: 1.000000
Total energy: -136.336660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.336660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.697540 (E_RNA)
where:
Base-Base interactions energy: -84.545
where: short stacking energy: -55.072
Base-Backbone interact. energy: -0.587
local terms energy: -81.565628
where:
bonds (distance) C4'-P energy: -18.296
bonds (distance) P-C4' energy: -18.428
flat angles C4'-P-C4' energy: -18.166
flat angles P-C4'-P energy: -15.704
tors. eta vs tors. theta energy: -10.972
Dist. restrs. and SS energy: 30.361 (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: 2
=====================================
Write number: 5
Temperature: 1.050000
Total energy: -212.797786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.797786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.356951 (E_RNA)
where:
Base-Base interactions energy: -138.842
where: short stacking energy: -55.320
Base-Backbone interact. energy: -1.454
local terms energy: -75.061853
where:
bonds (distance) C4'-P energy: -17.148
bonds (distance) P-C4' energy: -22.191
flat angles C4'-P-C4' energy: -14.931
flat angles P-C4'-P energy: -15.342
tors. eta vs tors. theta energy: -5.450
Dist. restrs. and SS energy: 2.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 5
Temperature: 1.100000
Total energy: -170.504316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.504316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.494151 (E_RNA)
where:
Base-Base interactions energy: -103.923
where: short stacking energy: -46.976
Base-Backbone interact. energy: 1.061
local terms energy: -72.632707
where:
bonds (distance) C4'-P energy: -19.226
bonds (distance) P-C4' energy: -20.771
flat angles C4'-P-C4' energy: -18.865
flat angles P-C4'-P energy: -10.872
tors. eta vs tors. theta energy: -2.899
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: 6, replica: 8
=====================================
Write number: 5
Temperature: 1.150000
Total energy: -191.147105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.147105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.873103 (E_RNA)
where:
Base-Base interactions energy: -124.763
where: short stacking energy: -48.033
Base-Backbone interact. energy: -2.335
local terms energy: -67.775712
where:
bonds (distance) C4'-P energy: -17.504
bonds (distance) P-C4' energy: -19.776
flat angles C4'-P-C4' energy: -18.629
flat angles P-C4'-P energy: -6.244
tors. eta vs tors. theta energy: -5.622
Dist. restrs. and SS energy: 3.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 5
Temperature: 1.200000
Total energy: -154.156959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.156959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.709678 (E_RNA)
where:
Base-Base interactions energy: -115.175
where: short stacking energy: -44.578
Base-Backbone interact. energy: -0.086
local terms energy: -49.448577
where:
bonds (distance) C4'-P energy: -5.183
bonds (distance) P-C4' energy: -19.039
flat angles C4'-P-C4' energy: -14.580
flat angles P-C4'-P energy: -8.927
tors. eta vs tors. theta energy: -1.720
Dist. restrs. and SS energy: 10.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 5
Temperature: 1.250000
Total energy: -110.778412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.778412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -122.922379 (E_RNA)
where:
Base-Base interactions energy: -68.276
where: short stacking energy: -29.944
Base-Backbone interact. energy: 1.561
local terms energy: -56.207370
where:
bonds (distance) C4'-P energy: -10.530
bonds (distance) P-C4' energy: -20.735
flat angles C4'-P-C4' energy: -17.040
flat angles P-C4'-P energy: -6.686
tors. eta vs tors. theta energy: -1.217
Dist. restrs. and SS energy: 12.144 (S_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: -105.178721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.178721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.699427 (E_RNA)
where:
Base-Base interactions energy: -73.168
where: short stacking energy: -24.987
Base-Backbone interact. energy: -0.450
local terms energy: -37.082013
where:
bonds (distance) C4'-P energy: -12.744
bonds (distance) P-C4' energy: -11.862
flat angles C4'-P-C4' energy: -13.414
flat angles P-C4'-P energy: -2.880
tors. eta vs tors. theta energy: 3.819
Dist. restrs. and SS energy: 5.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 5
Temperature: 1.350000
Total energy: -74.184438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -74.184438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.268768 (E_RNA)
where:
Base-Base interactions energy: -34.815
where: short stacking energy: -23.333
Base-Backbone interact. energy: 0.249
local terms energy: -59.702555
where:
bonds (distance) C4'-P energy: -20.067
bonds (distance) P-C4' energy: -19.890
flat angles C4'-P-C4' energy: -14.120
flat angles P-C4'-P energy: -9.894
tors. eta vs tors. theta energy: 4.268
Dist. restrs. and SS energy: 20.084 (S_DIST_RNA)
chem. 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: -205.026246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.026246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.395840 (E_RNA)
where:
Base-Base interactions energy: -140.196
where: short stacking energy: -66.562
Base-Backbone interact. energy: -0.212
local terms energy: -73.988055
where:
bonds (distance) C4'-P energy: -19.571
bonds (distance) P-C4' energy: -21.359
flat angles C4'-P-C4' energy: -16.676
flat angles P-C4'-P energy: -9.717
tors. eta vs tors. theta energy: -6.666
Dist. restrs. and SS energy: 9.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 6
Temperature: 0.950000
Total energy: -187.452461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.452461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.666518 (E_RNA)
where:
Base-Base interactions energy: -116.206
where: short stacking energy: -42.324
Base-Backbone interact. energy: -0.207
local terms energy: -75.253038
where:
bonds (distance) C4'-P energy: -22.961
bonds (distance) P-C4' energy: -20.434
flat angles C4'-P-C4' energy: -18.468
flat angles P-C4'-P energy: -8.282
tors. eta vs tors. theta energy: -5.108
Dist. restrs. and SS energy: 4.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 6
Temperature: 1.000000
Total energy: -235.682501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.682501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.457105 (E_RNA)
where:
Base-Base interactions energy: -155.998
where: short stacking energy: -58.712
Base-Backbone interact. energy: -0.687
local terms energy: -81.772747
where:
bonds (distance) C4'-P energy: -18.466
bonds (distance) P-C4' energy: -18.228
flat angles C4'-P-C4' energy: -22.247
flat angles P-C4'-P energy: -17.320
tors. eta vs tors. theta energy: -5.513
Dist. restrs. and SS energy: 2.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 6
Temperature: 1.050000
Total energy: -155.257300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.257300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.676190 (E_RNA)
where:
Base-Base interactions energy: -107.727
where: short stacking energy: -57.066
Base-Backbone interact. energy: -1.455
local terms energy: -68.494394
where:
bonds (distance) C4'-P energy: -15.589
bonds (distance) P-C4' energy: -13.941
flat angles C4'-P-C4' energy: -18.307
flat angles P-C4'-P energy: -10.331
tors. eta vs tors. theta energy: -10.326
Dist. restrs. and SS energy: 22.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 6
Temperature: 1.100000
Total energy: -212.033370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.033370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.381462 (E_RNA)
where:
Base-Base interactions energy: -144.862
where: short stacking energy: -66.334
Base-Backbone interact. energy: -0.263
local terms energy: -69.256218
where:
bonds (distance) C4'-P energy: -21.023
bonds (distance) P-C4' energy: -18.660
flat angles C4'-P-C4' energy: -15.316
flat angles P-C4'-P energy: -8.487
tors. eta vs tors. theta energy: -5.769
Dist. restrs. and SS energy: 2.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 6
Temperature: 1.150000
Total energy: -170.890151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.890151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.816969 (E_RNA)
where:
Base-Base interactions energy: -107.183
where: short stacking energy: -45.773
Base-Backbone interact. energy: -0.441
local terms energy: -68.192503
where:
bonds (distance) C4'-P energy: -19.307
bonds (distance) P-C4' energy: -17.569
flat angles C4'-P-C4' energy: -17.865
flat angles P-C4'-P energy: -7.596
tors. eta vs tors. theta energy: -5.855
Dist. restrs. and SS energy: 4.927 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 6
Temperature: 1.200000
Total energy: -147.629989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.629989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.176675 (E_RNA)
where:
Base-Base interactions energy: -102.724
where: short stacking energy: -35.924
Base-Backbone interact. energy: 5.815
local terms energy: -56.266915
where:
bonds (distance) C4'-P energy: -14.152
bonds (distance) P-C4' energy: -15.080
flat angles C4'-P-C4' energy: -19.494
flat angles P-C4'-P energy: -6.189
tors. eta vs tors. theta energy: -1.351
Dist. restrs. and SS energy: 5.547 (S_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: 6
Temperature: 1.250000
Total energy: -136.731386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.731386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -140.175236 (E_RNA)
where:
Base-Base interactions energy: -83.014
where: short stacking energy: -44.771
Base-Backbone interact. energy: -0.398
local terms energy: -56.762685
where:
bonds (distance) C4'-P energy: -14.447
bonds (distance) P-C4' energy: -12.598
flat angles C4'-P-C4' energy: -16.844
flat angles P-C4'-P energy: -9.122
tors. eta vs tors. theta energy: -3.751
Dist. restrs. and SS energy: 3.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 6
Temperature: 1.300000
Total energy: -85.197199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -85.197199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.287132 (E_RNA)
where:
Base-Base interactions energy: -49.616
where: short stacking energy: -16.350
Base-Backbone interact. energy: -0.506
local terms energy: -47.164522
where:
bonds (distance) C4'-P energy: -9.875
bonds (distance) P-C4' energy: -19.796
flat angles C4'-P-C4' energy: -10.276
flat angles P-C4'-P energy: -12.661
tors. eta vs tors. theta energy: 5.443
Dist. restrs. and SS energy: 12.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 6
Temperature: 1.350000
Total energy: -104.103530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.103530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.056283 (E_RNA)
where:
Base-Base interactions energy: -62.208
where: short stacking energy: -26.955
Base-Backbone interact. energy: 0.017
local terms energy: -46.865492
where:
bonds (distance) C4'-P energy: -17.170
bonds (distance) P-C4' energy: -19.225
flat angles C4'-P-C4' energy: -13.309
flat angles P-C4'-P energy: -1.643
tors. eta vs tors. theta energy: 4.483
Dist. restrs. and SS energy: 4.953 (S_DIST_RNA)
chem. 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: -195.609839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.609839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.476414 (E_RNA)
where:
Base-Base interactions energy: -143.162
where: short stacking energy: -55.523
Base-Backbone interact. energy: -0.291
local terms energy: -60.023807
where:
bonds (distance) C4'-P energy: -14.838
bonds (distance) P-C4' energy: -21.384
flat angles C4'-P-C4' energy: -15.262
flat angles P-C4'-P energy: -7.001
tors. eta vs tors. theta energy: -1.539
Dist. restrs. and SS energy: 7.867 (S_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: 7
Temperature: 0.950000
Total energy: -243.722160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.722160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.492802 (E_RNA)
where:
Base-Base interactions energy: -167.121
where: short stacking energy: -57.009
Base-Backbone interact. energy: -1.202
local terms energy: -78.170550
where:
bonds (distance) C4'-P energy: -15.767
bonds (distance) P-C4' energy: -22.151
flat angles C4'-P-C4' energy: -18.833
flat angles P-C4'-P energy: -12.385
tors. eta vs tors. theta energy: -9.034
Dist. restrs. and SS energy: 2.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 7
Temperature: 1.000000
Total energy: -179.769625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.769625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.134457 (E_RNA)
where:
Base-Base interactions energy: -113.657
where: short stacking energy: -42.898
Base-Backbone interact. energy: -0.514
local terms energy: -69.963942
where:
bonds (distance) C4'-P energy: -20.502
bonds (distance) P-C4' energy: -17.181
flat angles C4'-P-C4' energy: -15.656
flat angles P-C4'-P energy: -12.666
tors. eta vs tors. theta energy: -3.960
Dist. restrs. and SS energy: 4.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 7
Temperature: 1.050000
Total energy: -222.158240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.158240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.856777 (E_RNA)
where:
Base-Base interactions energy: -144.236
where: short stacking energy: -67.222
Base-Backbone interact. energy: -0.686
local terms energy: -80.934809
where:
bonds (distance) C4'-P energy: -21.656
bonds (distance) P-C4' energy: -16.617
flat angles C4'-P-C4' energy: -19.670
flat angles P-C4'-P energy: -16.453
tors. eta vs tors. theta energy: -6.539
Dist. restrs. and SS energy: 3.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 7
Temperature: 1.100000
Total energy: -153.254520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.254520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.143555 (E_RNA)
where:
Base-Base interactions energy: -98.566
where: short stacking energy: -37.189
Base-Backbone interact. energy: 1.254
local terms energy: -67.831322
where:
bonds (distance) C4'-P energy: -18.270
bonds (distance) P-C4' energy: -14.663
flat angles C4'-P-C4' energy: -16.029
flat angles P-C4'-P energy: -12.952
tors. eta vs tors. theta energy: -5.917
Dist. restrs. and SS energy: 11.889 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 7
Temperature: 1.150000
Total energy: -169.329447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.329447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.770195 (E_RNA)
where:
Base-Base interactions energy: -123.299
where: short stacking energy: -48.558
Base-Backbone interact. energy: 0.343
local terms energy: -49.813706
where:
bonds (distance) C4'-P energy: -15.705
bonds (distance) P-C4' energy: -13.132
flat angles C4'-P-C4' energy: -10.685
flat angles P-C4'-P energy: -2.750
tors. eta vs tors. theta energy: -7.543
Dist. restrs. and SS energy: 3.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 7
Temperature: 1.200000
Total energy: -148.463881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.463881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.217249 (E_RNA)
where:
Base-Base interactions energy: -100.094
where: short stacking energy: -32.087
Base-Backbone interact. energy: 0.963
local terms energy: -53.085768
where:
bonds (distance) C4'-P energy: -20.406
bonds (distance) P-C4' energy: -13.653
flat angles C4'-P-C4' energy: -12.292
flat angles P-C4'-P energy: -3.791
tors. eta vs tors. theta energy: -2.944
Dist. restrs. and SS energy: 3.753 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 7
Temperature: 1.250000
Total energy: -152.583742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.583742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.982300 (E_RNA)
where:
Base-Base interactions energy: -102.431
where: short stacking energy: -36.232
Base-Backbone interact. energy: -0.562
local terms energy: -50.989520
where:
bonds (distance) C4'-P energy: -14.164
bonds (distance) P-C4' energy: -15.057
flat angles C4'-P-C4' energy: -4.676
flat angles P-C4'-P energy: -13.578
tors. eta vs tors. theta energy: -3.513
Dist. restrs. and SS energy: 1.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 7
Temperature: 1.300000
Total energy: -78.969481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -78.969481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.237010 (E_RNA)
where:
Base-Base interactions energy: -39.032
where: short stacking energy: -29.585
Base-Backbone interact. energy: 1.077
local terms energy: -63.282375
where:
bonds (distance) C4'-P energy: -20.668
bonds (distance) P-C4' energy: -18.431
flat angles C4'-P-C4' energy: -14.562
flat angles P-C4'-P energy: -10.957
tors. eta vs tors. theta energy: 1.337
Dist. restrs. and SS energy: 22.268 (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: 6
=====================================
Write number: 7
Temperature: 1.350000
Total energy: -114.539058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -114.539058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -122.987505 (E_RNA)
where:
Base-Base interactions energy: -69.912
where: short stacking energy: -28.057
Base-Backbone interact. energy: -0.342
local terms energy: -52.733689
where:
bonds (distance) C4'-P energy: -12.515
bonds (distance) P-C4' energy: -16.718
flat angles C4'-P-C4' energy: -13.074
flat angles P-C4'-P energy: -8.798
tors. eta vs tors. theta energy: -1.628
Dist. restrs. and SS energy: 8.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 8
Temperature: 0.900000
Total energy: -240.380665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.380665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.034040 (E_RNA)
where:
Base-Base interactions energy: -156.899
where: short stacking energy: -55.265
Base-Backbone interact. energy: -0.235
local terms energy: -86.899809
where:
bonds (distance) C4'-P energy: -15.961
bonds (distance) P-C4' energy: -23.775
flat angles C4'-P-C4' energy: -23.432
flat angles P-C4'-P energy: -9.495
tors. eta vs tors. theta energy: -14.237
Dist. restrs. and SS energy: 3.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 8
Temperature: 0.950000
Total energy: -215.346210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.346210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.956199 (E_RNA)
where:
Base-Base interactions energy: -159.568
where: short stacking energy: -51.727
Base-Backbone interact. energy: 0.528
local terms energy: -62.915346
where:
bonds (distance) C4'-P energy: -13.905
bonds (distance) P-C4' energy: -23.787
flat angles C4'-P-C4' energy: -17.915
flat angles P-C4'-P energy: -6.681
tors. eta vs tors. theta energy: -0.629
Dist. restrs. and SS energy: 6.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 8
Temperature: 1.000000
Total energy: -233.515260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.515260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.544086 (E_RNA)
where:
Base-Base interactions energy: -163.051
where: short stacking energy: -61.697
Base-Backbone interact. energy: -0.496
local terms energy: -73.996847
where:
bonds (distance) C4'-P energy: -18.377
bonds (distance) P-C4' energy: -19.477
flat angles C4'-P-C4' energy: -12.552
flat angles P-C4'-P energy: -10.228
tors. eta vs tors. theta energy: -13.362
Dist. restrs. and SS energy: 4.029 (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: 1
=====================================
Write number: 8
Temperature: 1.050000
Total energy: -189.554797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.554797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.214719 (E_RNA)
where:
Base-Base interactions energy: -130.843
where: short stacking energy: -58.580
Base-Backbone interact. energy: -0.489
local terms energy: -61.882745
where:
bonds (distance) C4'-P energy: -17.474
bonds (distance) P-C4' energy: -10.916
flat angles C4'-P-C4' energy: -13.089
flat angles P-C4'-P energy: -9.604
tors. eta vs tors. theta energy: -10.800
Dist. restrs. and SS energy: 3.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 8
Temperature: 1.100000
Total energy: -182.044281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.044281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.449215 (E_RNA)
where:
Base-Base interactions energy: -124.056
where: short stacking energy: -50.848
Base-Backbone interact. energy: -0.587
local terms energy: -62.806266
where:
bonds (distance) C4'-P energy: -17.493
bonds (distance) P-C4' energy: -14.629
flat angles C4'-P-C4' energy: -10.767
flat angles P-C4'-P energy: -12.026
tors. eta vs tors. theta energy: -7.890
Dist. restrs. and SS energy: 5.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 8
Temperature: 1.150000
Total energy: -167.887254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.887254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.482635 (E_RNA)
where:
Base-Base interactions energy: -112.011
where: short stacking energy: -49.253
Base-Backbone interact. energy: 0.011
local terms energy: -69.482206
where:
bonds (distance) C4'-P energy: -16.239
bonds (distance) P-C4' energy: -21.351
flat angles C4'-P-C4' energy: -14.870
flat angles P-C4'-P energy: -10.433
tors. eta vs tors. theta energy: -6.589
Dist. restrs. and SS energy: 13.595 (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: 4
=====================================
Write number: 8
Temperature: 1.200000
Total energy: -200.209009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.209009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.436429 (E_RNA)
where:
Base-Base interactions energy: -133.769
where: short stacking energy: -46.723
Base-Backbone interact. energy: -1.198
local terms energy: -66.468961
where:
bonds (distance) C4'-P energy: -16.876
bonds (distance) P-C4' energy: -20.471
flat angles C4'-P-C4' energy: -15.461
flat angles P-C4'-P energy: -11.575
tors. eta vs tors. theta energy: -2.086
Dist. restrs. and SS energy: 1.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 8
Temperature: 1.250000
Total energy: -157.540166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.540166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.135591 (E_RNA)
where:
Base-Base interactions energy: -99.106
where: short stacking energy: -37.827
Base-Backbone interact. energy: -0.549
local terms energy: -64.480455
where:
bonds (distance) C4'-P energy: -20.127
bonds (distance) P-C4' energy: -21.510
flat angles C4'-P-C4' energy: -6.419
flat angles P-C4'-P energy: -12.794
tors. eta vs tors. theta energy: -3.630
Dist. restrs. and SS energy: 6.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 8
Temperature: 1.300000
Total energy: -126.659435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -126.659435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -134.407738 (E_RNA)
where:
Base-Base interactions energy: -79.383
where: short stacking energy: -31.388
Base-Backbone interact. energy: 0.464
local terms energy: -55.488726
where:
bonds (distance) C4'-P energy: -15.982
bonds (distance) P-C4' energy: -15.775
flat angles C4'-P-C4' energy: -18.041
flat angles P-C4'-P energy: -9.331
tors. eta vs tors. theta energy: 3.641
Dist. restrs. and SS energy: 7.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 8
Temperature: 1.350000
Total energy: -109.137595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.137595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -121.262234 (E_RNA)
where:
Base-Base interactions energy: -66.224
where: short stacking energy: -21.857
Base-Backbone interact. energy: -0.131
local terms energy: -54.907087
where:
bonds (distance) C4'-P energy: -12.342
bonds (distance) P-C4' energy: -14.748
flat angles C4'-P-C4' energy: -16.390
flat angles P-C4'-P energy: -8.996
tors. eta vs tors. theta energy: -2.430
Dist. restrs. and SS energy: 12.125 (S_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: 9
Temperature: 0.900000
Total energy: -252.788462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.788462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.755372 (E_RNA)
where:
Base-Base interactions energy: -179.386
where: short stacking energy: -62.074
Base-Backbone interact. energy: -1.099
local terms energy: -76.270703
where:
bonds (distance) C4'-P energy: -14.710
bonds (distance) P-C4' energy: -19.735
flat angles C4'-P-C4' energy: -19.523
flat angles P-C4'-P energy: -12.107
tors. eta vs tors. theta energy: -10.196
Dist. restrs. and SS energy: 3.967 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 9
Temperature: 0.950000
Total energy: -241.045276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.045276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.529675 (E_RNA)
where:
Base-Base interactions energy: -157.669
where: short stacking energy: -62.794
Base-Backbone interact. energy: -0.256
local terms energy: -87.605105
where:
bonds (distance) C4'-P energy: -21.661
bonds (distance) P-C4' energy: -21.823
flat angles C4'-P-C4' energy: -18.112
flat angles P-C4'-P energy: -11.466
tors. eta vs tors. theta energy: -14.543
Dist. restrs. and SS energy: 4.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 9
Temperature: 1.000000
Total energy: -220.575594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.575594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.966022 (E_RNA)
where:
Base-Base interactions energy: -164.925
where: short stacking energy: -53.296
Base-Backbone interact. energy: -0.316
local terms energy: -61.725186
where:
bonds (distance) C4'-P energy: -18.131
bonds (distance) P-C4' energy: -17.845
flat angles C4'-P-C4' energy: -14.499
flat angles P-C4'-P energy: -6.238
tors. eta vs tors. theta energy: -5.012
Dist. restrs. and SS energy: 6.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 9
Temperature: 1.050000
Total energy: -195.677783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.677783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.612028 (E_RNA)
where:
Base-Base interactions energy: -132.478
where: short stacking energy: -53.775
Base-Backbone interact. energy: -0.253
local terms energy: -66.880604
where:
bonds (distance) C4'-P energy: -16.237
bonds (distance) P-C4' energy: -15.713
flat angles C4'-P-C4' energy: -9.702
flat angles P-C4'-P energy: -11.322
tors. eta vs tors. theta energy: -13.907
Dist. restrs. and SS energy: 3.934 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 9
Temperature: 1.100000
Total energy: -191.145063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.145063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.837255 (E_RNA)
where:
Base-Base interactions energy: -119.198
where: short stacking energy: -49.461
Base-Backbone interact. energy: -0.879
local terms energy: -76.759639
where:
bonds (distance) C4'-P energy: -19.267
bonds (distance) P-C4' energy: -20.522
flat angles C4'-P-C4' energy: -16.994
flat angles P-C4'-P energy: -8.941
tors. eta vs tors. theta energy: -11.034
Dist. restrs. and SS energy: 5.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 9
Temperature: 1.150000
Total energy: -208.919765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.919765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.851078 (E_RNA)
where:
Base-Base interactions energy: -137.328
where: short stacking energy: -49.854
Base-Backbone interact. energy: -0.776
local terms energy: -71.746580
where:
bonds (distance) C4'-P energy: -19.509
bonds (distance) P-C4' energy: -14.935
flat angles C4'-P-C4' energy: -21.426
flat angles P-C4'-P energy: -8.876
tors. eta vs tors. theta energy: -7.000
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: 7, replica: 3
=====================================
Write number: 9
Temperature: 1.200000
Total energy: -161.505834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.505834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.878233 (E_RNA)
where:
Base-Base interactions energy: -117.069
where: short stacking energy: -50.210
Base-Backbone interact. energy: -2.032
local terms energy: -56.777692
where:
bonds (distance) C4'-P energy: -15.120
bonds (distance) P-C4' energy: -10.167
flat angles C4'-P-C4' energy: -12.314
flat angles P-C4'-P energy: -10.712
tors. eta vs tors. theta energy: -8.466
Dist. restrs. and SS energy: 14.372 (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: 9
Temperature: 1.250000
Total energy: -170.488522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.488522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.927675 (E_RNA)
where:
Base-Base interactions energy: -111.219
where: short stacking energy: -39.375
Base-Backbone interact. energy: 0.131
local terms energy: -62.840046
where:
bonds (distance) C4'-P energy: -21.028
bonds (distance) P-C4' energy: -13.703
flat angles C4'-P-C4' energy: -14.663
flat angles P-C4'-P energy: -12.217
tors. eta vs tors. theta energy: -1.230
Dist. restrs. and SS energy: 3.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 9
Temperature: 1.300000
Total energy: -162.626692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.626692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.270036 (E_RNA)
where:
Base-Base interactions energy: -118.241
where: short stacking energy: -50.182
Base-Backbone interact. energy: -0.475
local terms energy: -51.554041
where:
bonds (distance) C4'-P energy: -5.857
bonds (distance) P-C4' energy: -16.346
flat angles C4'-P-C4' energy: -11.263
flat angles P-C4'-P energy: -9.807
tors. eta vs tors. theta energy: -8.281
Dist. restrs. and SS energy: 7.643 (S_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: 9
Temperature: 1.350000
Total energy: -133.809742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.809742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.008778 (E_RNA)
where:
Base-Base interactions energy: -92.431
where: short stacking energy: -37.441
Base-Backbone interact. energy: -0.979
local terms energy: -50.598473
where:
bonds (distance) C4'-P energy: -9.592
bonds (distance) P-C4' energy: -13.194
flat angles C4'-P-C4' energy: -17.229
flat angles P-C4'-P energy: -7.082
tors. eta vs tors. theta energy: -3.502
Dist. restrs. and SS energy: 10.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 10
Temperature: 0.900000
Total energy: -255.845632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.845632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.214855 (E_RNA)
where:
Base-Base interactions energy: -171.607
where: short stacking energy: -62.286
Base-Backbone interact. energy: 0.151
local terms energy: -87.758699
where:
bonds (distance) C4'-P energy: -19.471
bonds (distance) P-C4' energy: -20.694
flat angles C4'-P-C4' energy: -20.562
flat angles P-C4'-P energy: -12.977
tors. eta vs tors. theta energy: -14.055
Dist. restrs. and SS energy: 3.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 10
Temperature: 0.950000
Total energy: -257.325152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.325152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.462326 (E_RNA)
where:
Base-Base interactions energy: -187.664
where: short stacking energy: -77.486
Base-Backbone interact. energy: 1.699
local terms energy: -73.497157
where:
bonds (distance) C4'-P energy: -17.183
bonds (distance) P-C4' energy: -18.846
flat angles C4'-P-C4' energy: -16.873
flat angles P-C4'-P energy: -7.839
tors. eta vs tors. theta energy: -12.756
Dist. restrs. and SS energy: 2.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 10
Temperature: 1.000000
Total energy: -215.633065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.633065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.572428 (E_RNA)
where:
Base-Base interactions energy: -143.365
where: short stacking energy: -65.014
Base-Backbone interact. energy: -0.327
local terms energy: -75.880499
where:
bonds (distance) C4'-P energy: -16.789
bonds (distance) P-C4' energy: -16.962
flat angles C4'-P-C4' energy: -16.421
flat angles P-C4'-P energy: -14.183
tors. eta vs tors. theta energy: -11.525
Dist. restrs. and SS energy: 3.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 10
Temperature: 1.050000
Total energy: -208.875967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.875967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.150568 (E_RNA)
where:
Base-Base interactions energy: -141.682
where: short stacking energy: -45.602
Base-Backbone interact. energy: -1.148
local terms energy: -70.321078
where:
bonds (distance) C4'-P energy: -17.415
bonds (distance) P-C4' energy: -20.477
flat angles C4'-P-C4' energy: -21.548
flat angles P-C4'-P energy: -6.928
tors. eta vs tors. theta energy: -3.953
Dist. restrs. and SS energy: 4.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 10
Temperature: 1.100000
Total energy: -216.898410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.898410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.990548 (E_RNA)
where:
Base-Base interactions energy: -142.444
where: short stacking energy: -57.139
Base-Backbone interact. energy: -1.014
local terms energy: -75.532211
where:
bonds (distance) C4'-P energy: -17.778
bonds (distance) P-C4' energy: -14.698
flat angles C4'-P-C4' energy: -18.255
flat angles P-C4'-P energy: -13.691
tors. eta vs tors. theta energy: -11.110
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: 6, replica: 1
=====================================
Write number: 10
Temperature: 1.150000
Total energy: -181.889007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.889007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.920006 (E_RNA)
where:
Base-Base interactions energy: -117.439
where: short stacking energy: -50.881
Base-Backbone interact. energy: -0.055
local terms energy: -66.426249
where:
bonds (distance) C4'-P energy: -17.116
bonds (distance) P-C4' energy: -15.589
flat angles C4'-P-C4' energy: -18.628
flat angles P-C4'-P energy: -6.886
tors. eta vs tors. theta energy: -8.208
Dist. restrs. and SS energy: 2.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 10
Temperature: 1.200000
Total energy: -171.348247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.348247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.350180 (E_RNA)
where:
Base-Base interactions energy: -111.751
where: short stacking energy: -49.122
Base-Backbone interact. energy: -0.405
local terms energy: -67.193412
where:
bonds (distance) C4'-P energy: -14.900
bonds (distance) P-C4' energy: -19.262
flat angles C4'-P-C4' energy: -14.695
flat angles P-C4'-P energy: -7.550
tors. eta vs tors. theta energy: -10.786
Dist. restrs. and SS energy: 8.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 10
Temperature: 1.250000
Total energy: -140.901382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.901382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.459649 (E_RNA)
where:
Base-Base interactions energy: -93.279
where: short stacking energy: -43.888
Base-Backbone interact. energy: -2.234
local terms energy: -56.947018
where:
bonds (distance) C4'-P energy: -11.995
bonds (distance) P-C4' energy: -18.961
flat angles C4'-P-C4' energy: -17.484
flat angles P-C4'-P energy: -2.906
tors. eta vs tors. theta energy: -5.601
Dist. restrs. and SS energy: 11.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 10
Temperature: 1.300000
Total energy: -166.788909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.788909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.244452 (E_RNA)
where:
Base-Base interactions energy: -119.091
where: short stacking energy: -44.192
Base-Backbone interact. energy: 6.380
local terms energy: -58.533162
where:
bonds (distance) C4'-P energy: -13.753
bonds (distance) P-C4' energy: -15.817
flat angles C4'-P-C4' energy: -12.401
flat angles P-C4'-P energy: -10.294
tors. eta vs tors. theta energy: -6.269
Dist. restrs. and SS energy: 4.456 (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: 9
=====================================
Write number: 10
Temperature: 1.350000
Total energy: -126.504316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -126.504316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.788991 (E_RNA)
where:
Base-Base interactions energy: -79.574
where: short stacking energy: -40.991
Base-Backbone interact. energy: -0.971
local terms energy: -57.243107
where:
bonds (distance) C4'-P energy: -15.401
bonds (distance) P-C4' energy: -18.150
flat angles C4'-P-C4' energy: -15.636
flat angles P-C4'-P energy: -5.542
tors. eta vs tors. theta energy: -2.514
Dist. restrs. and SS energy: 11.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 11
Temperature: 0.900000
Total energy: -260.673474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.673474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.730318 (E_RNA)
where:
Base-Base interactions energy: -174.454
where: short stacking energy: -58.796
Base-Backbone interact. energy: -0.394
local terms energy: -87.882695
where:
bonds (distance) C4'-P energy: -19.704
bonds (distance) P-C4' energy: -22.771
flat angles C4'-P-C4' energy: -20.657
flat angles P-C4'-P energy: -14.719
tors. eta vs tors. theta energy: -10.032
Dist. restrs. and SS energy: 2.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 11
Temperature: 0.950000
Total energy: -261.557373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.557373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.424976 (E_RNA)
where:
Base-Base interactions energy: -185.693
where: short stacking energy: -80.888
Base-Backbone interact. energy: -0.126
local terms energy: -77.605625
where:
bonds (distance) C4'-P energy: -17.533
bonds (distance) P-C4' energy: -16.719
flat angles C4'-P-C4' energy: -12.982
flat angles P-C4'-P energy: -11.101
tors. eta vs tors. theta energy: -19.270
Dist. restrs. and SS energy: 1.868 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 11
Temperature: 1.000000
Total energy: -207.869019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.869019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.595397 (E_RNA)
where:
Base-Base interactions energy: -130.920
where: short stacking energy: -54.849
Base-Backbone interact. energy: 0.081
local terms energy: -81.756230
where:
bonds (distance) C4'-P energy: -17.977
bonds (distance) P-C4' energy: -20.781
flat angles C4'-P-C4' energy: -15.687
flat angles P-C4'-P energy: -14.920
tors. eta vs tors. theta energy: -12.391
Dist. restrs. and SS energy: 4.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 11
Temperature: 1.050000
Total energy: -227.384498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.384498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.478776 (E_RNA)
where:
Base-Base interactions energy: -159.194
where: short stacking energy: -57.637
Base-Backbone interact. energy: -0.593
local terms energy: -68.692260
where:
bonds (distance) C4'-P energy: -14.582
bonds (distance) P-C4' energy: -15.783
flat angles C4'-P-C4' energy: -17.399
flat angles P-C4'-P energy: -15.553
tors. eta vs tors. theta energy: -5.374
Dist. restrs. and SS energy: 1.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 11
Temperature: 1.100000
Total energy: -174.211320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.211320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.993461 (E_RNA)
where:
Base-Base interactions energy: -123.548
where: short stacking energy: -34.549
Base-Backbone interact. energy: -0.642
local terms energy: -52.803892
where:
bonds (distance) C4'-P energy: -17.038
bonds (distance) P-C4' energy: -13.028
flat angles C4'-P-C4' energy: -19.031
flat angles P-C4'-P energy: -3.499
tors. eta vs tors. theta energy: -0.207
Dist. restrs. and SS energy: 2.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 11
Temperature: 1.150000
Total energy: -196.556679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.556679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.445762 (E_RNA)
where:
Base-Base interactions energy: -129.120
where: short stacking energy: -56.134
Base-Backbone interact. energy: -1.142
local terms energy: -76.183201
where:
bonds (distance) C4'-P energy: -20.461
bonds (distance) P-C4' energy: -15.802
flat angles C4'-P-C4' energy: -14.250
flat angles P-C4'-P energy: -9.980
tors. eta vs tors. theta energy: -15.691
Dist. restrs. and SS energy: 9.889 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 11
Temperature: 1.200000
Total energy: -168.822674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.822674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.295452 (E_RNA)
where:
Base-Base interactions energy: -118.707
where: short stacking energy: -38.476
Base-Backbone interact. energy: 4.662
local terms energy: -59.250340
where:
bonds (distance) C4'-P energy: -13.081
bonds (distance) P-C4' energy: -15.845
flat angles C4'-P-C4' energy: -15.698
flat angles P-C4'-P energy: -7.885
tors. eta vs tors. theta energy: -6.742
Dist. restrs. and SS energy: 4.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 11
Temperature: 1.250000
Total energy: -175.133134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.133134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.479913 (E_RNA)
where:
Base-Base interactions energy: -117.445
where: short stacking energy: -47.255
Base-Backbone interact. energy: 0.800
local terms energy: -63.835011
where:
bonds (distance) C4'-P energy: -15.503
bonds (distance) P-C4' energy: -17.850
flat angles C4'-P-C4' energy: -17.767
flat angles P-C4'-P energy: -5.801
tors. eta vs tors. theta energy: -6.914
Dist. restrs. and SS energy: 5.347 (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: 3
=====================================
Write number: 11
Temperature: 1.300000
Total energy: -129.774891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -129.774891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -140.465142 (E_RNA)
where:
Base-Base interactions energy: -79.860
where: short stacking energy: -23.342
Base-Backbone interact. energy: -0.275
local terms energy: -60.330737
where:
bonds (distance) C4'-P energy: -18.382
bonds (distance) P-C4' energy: -18.713
flat angles C4'-P-C4' energy: -7.975
flat angles P-C4'-P energy: -16.201
tors. eta vs tors. theta energy: 0.941
Dist. restrs. and SS energy: 10.690 (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: 9
=====================================
Write number: 11
Temperature: 1.350000
Total energy: -129.485237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -129.485237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.605501 (E_RNA)
where:
Base-Base interactions energy: -81.039
where: short stacking energy: -39.167
Base-Backbone interact. energy: 0.332
local terms energy: -63.898247
where:
bonds (distance) C4'-P energy: -18.507
bonds (distance) P-C4' energy: -11.368
flat angles C4'-P-C4' energy: -17.129
flat angles P-C4'-P energy: -10.833
tors. eta vs tors. theta energy: -6.061
Dist. restrs. and SS energy: 15.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 12
Temperature: 0.900000
Total energy: -258.286357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.286357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.022625 (E_RNA)
where:
Base-Base interactions energy: -174.508
where: short stacking energy: -72.206
Base-Backbone interact. energy: -0.385
local terms energy: -85.130004
where:
bonds (distance) C4'-P energy: -20.696
bonds (distance) P-C4' energy: -21.066
flat angles C4'-P-C4' energy: -15.525
flat angles P-C4'-P energy: -11.649
tors. eta vs tors. theta energy: -16.194
Dist. restrs. and SS energy: 1.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 12
Temperature: 0.950000
Total energy: -249.173904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.173904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.605891 (E_RNA)
where:
Base-Base interactions energy: -178.594
where: short stacking energy: -64.836
Base-Backbone interact. energy: 1.326
local terms energy: -73.337537
where:
bonds (distance) C4'-P energy: -15.161
bonds (distance) P-C4' energy: -16.466
flat angles C4'-P-C4' energy: -16.739
flat angles P-C4'-P energy: -9.919
tors. eta vs tors. theta energy: -15.052
Dist. restrs. and SS energy: 1.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 12
Temperature: 1.000000
Total energy: -200.517728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.517728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.340991 (E_RNA)
where:
Base-Base interactions energy: -140.567
where: short stacking energy: -51.075
Base-Backbone interact. energy: -0.277
local terms energy: -64.497304
where:
bonds (distance) C4'-P energy: -18.581
bonds (distance) P-C4' energy: -14.905
flat angles C4'-P-C4' energy: -13.393
flat angles P-C4'-P energy: -9.951
tors. eta vs tors. theta energy: -7.668
Dist. restrs. and SS energy: 4.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 12
Temperature: 1.050000
Total energy: -216.137386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.137386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.686222 (E_RNA)
where:
Base-Base interactions energy: -144.188
where: short stacking energy: -56.713
Base-Backbone interact. energy: -0.859
local terms energy: -72.638786
where:
bonds (distance) C4'-P energy: -17.686
bonds (distance) P-C4' energy: -12.849
flat angles C4'-P-C4' energy: -18.360
flat angles P-C4'-P energy: -15.048
tors. eta vs tors. theta energy: -8.695
Dist. restrs. and SS energy: 1.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 12
Temperature: 1.100000
Total energy: -195.354989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.354989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.188262 (E_RNA)
where:
Base-Base interactions energy: -127.315
where: short stacking energy: -47.962
Base-Backbone interact. energy: -0.605
local terms energy: -74.267924
where:
bonds (distance) C4'-P energy: -21.280
bonds (distance) P-C4' energy: -21.232
flat angles C4'-P-C4' energy: -12.119
flat angles P-C4'-P energy: -13.915
tors. eta vs tors. theta energy: -5.722
Dist. restrs. and SS energy: 6.833 (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: 5
=====================================
Write number: 12
Temperature: 1.150000
Total energy: -187.517602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.517602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.924252 (E_RNA)
where:
Base-Base interactions energy: -128.378
where: short stacking energy: -38.400
Base-Backbone interact. energy: -0.216
local terms energy: -69.329831
where:
bonds (distance) C4'-P energy: -20.713
bonds (distance) P-C4' energy: -19.759
flat angles C4'-P-C4' energy: -15.526
flat angles P-C4'-P energy: -7.332
tors. eta vs tors. theta energy: -6.000
Dist. restrs. and SS energy: 10.407 (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: 6
=====================================
Write number: 12
Temperature: 1.200000
Total energy: -196.542937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.542937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.412264 (E_RNA)
where:
Base-Base interactions energy: -125.836
where: short stacking energy: -54.633
Base-Backbone interact. energy: -1.802
local terms energy: -74.774699
where:
bonds (distance) C4'-P energy: -17.079
bonds (distance) P-C4' energy: -18.399
flat angles C4'-P-C4' energy: -12.068
flat angles P-C4'-P energy: -14.128
tors. eta vs tors. theta energy: -13.100
Dist. restrs. and SS energy: 5.869 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 12
Temperature: 1.250000
Total energy: -160.340343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.340343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.733018 (E_RNA)
where:
Base-Base interactions energy: -112.467
where: short stacking energy: -46.325
Base-Backbone interact. energy: -0.341
local terms energy: -57.924708
where:
bonds (distance) C4'-P energy: -15.450
bonds (distance) P-C4' energy: -14.290
flat angles C4'-P-C4' energy: -11.422
flat angles P-C4'-P energy: -10.852
tors. eta vs tors. theta energy: -5.912
Dist. restrs. and SS energy: 10.393 (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: 9
=====================================
Write number: 12
Temperature: 1.300000
Total energy: -154.011609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.011609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.073660 (E_RNA)
where:
Base-Base interactions energy: -101.132
where: short stacking energy: -38.498
Base-Backbone interact. energy: 1.255
local terms energy: -63.196438
where:
bonds (distance) C4'-P energy: -18.473
bonds (distance) P-C4' energy: -12.455
flat angles C4'-P-C4' energy: -18.607
flat angles P-C4'-P energy: -10.528
tors. eta vs tors. theta energy: -3.134
Dist. restrs. and SS energy: 9.062 (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: 3
=====================================
Write number: 12
Temperature: 1.350000
Total energy: -106.487299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.487299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -119.065192 (E_RNA)
where:
Base-Base interactions energy: -69.210
where: short stacking energy: -31.726
Base-Backbone interact. energy: -1.603
local terms energy: -48.251756
where:
bonds (distance) C4'-P energy: -8.058
bonds (distance) P-C4' energy: -19.749
flat angles C4'-P-C4' energy: -10.449
flat angles P-C4'-P energy: -7.852
tors. eta vs tors. theta energy: -2.143
Dist. restrs. and SS energy: 12.578 (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: 8
=====================================
Write number: 13
Temperature: 0.900000
Total energy: -264.513871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.513871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.978138 (E_RNA)
where:
Base-Base interactions energy: -175.266
where: short stacking energy: -73.491
Base-Backbone interact. energy: -0.334
local terms energy: -90.377829
where:
bonds (distance) C4'-P energy: -20.988
bonds (distance) P-C4' energy: -15.664
flat angles C4'-P-C4' energy: -20.832
flat angles P-C4'-P energy: -13.948
tors. eta vs tors. theta energy: -18.945
Dist. restrs. and SS energy: 1.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 13
Temperature: 0.950000
Total energy: -251.659480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.659480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.854547 (E_RNA)
where:
Base-Base interactions energy: -179.732
where: short stacking energy: -62.138
Base-Backbone interact. energy: 1.495
local terms energy: -75.618118
where:
bonds (distance) C4'-P energy: -12.156
bonds (distance) P-C4' energy: -18.753
flat angles C4'-P-C4' energy: -18.921
flat angles P-C4'-P energy: -12.443
tors. eta vs tors. theta energy: -13.346
Dist. restrs. and SS energy: 2.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 13
Temperature: 1.000000
Total energy: -220.612181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.612181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.336790 (E_RNA)
where:
Base-Base interactions energy: -159.641
where: short stacking energy: -54.779
Base-Backbone interact. energy: -0.925
local terms energy: -64.771136
where:
bonds (distance) C4'-P energy: -17.873
bonds (distance) P-C4' energy: -20.465
flat angles C4'-P-C4' energy: -12.164
flat angles P-C4'-P energy: -8.850
tors. eta vs tors. theta energy: -5.419
Dist. restrs. and SS energy: 4.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 13
Temperature: 1.050000
Total energy: -225.249693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.249693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.994928 (E_RNA)
where:
Base-Base interactions energy: -148.632
where: short stacking energy: -60.041
Base-Backbone interact. energy: -1.108
local terms energy: -77.254815
where:
bonds (distance) C4'-P energy: -17.061
bonds (distance) P-C4' energy: -19.342
flat angles C4'-P-C4' energy: -16.335
flat angles P-C4'-P energy: -11.201
tors. eta vs tors. theta energy: -13.315
Dist. restrs. and SS energy: 1.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 13
Temperature: 1.100000
Total energy: -216.212047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.212047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.767723 (E_RNA)
where:
Base-Base interactions energy: -148.466
where: short stacking energy: -47.460
Base-Backbone interact. energy: -1.423
local terms energy: -67.878745
where:
bonds (distance) C4'-P energy: -18.850
bonds (distance) P-C4' energy: -16.817
flat angles C4'-P-C4' energy: -20.061
flat angles P-C4'-P energy: -12.978
tors. eta vs tors. theta energy: 0.828
Dist. restrs. and SS energy: 1.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 13
Temperature: 1.150000
Total energy: -206.194701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.194701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.317429 (E_RNA)
where:
Base-Base interactions energy: -138.703
where: short stacking energy: -52.603
Base-Backbone interact. energy: -1.499
local terms energy: -72.116021
where:
bonds (distance) C4'-P energy: -16.959
bonds (distance) P-C4' energy: -17.045
flat angles C4'-P-C4' energy: -14.307
flat angles P-C4'-P energy: -10.910
tors. eta vs tors. theta energy: -12.894
Dist. restrs. and SS energy: 6.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 13
Temperature: 1.200000
Total energy: -178.227809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.227809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.195530 (E_RNA)
where:
Base-Base interactions energy: -120.734
where: short stacking energy: -47.347
Base-Backbone interact. energy: -0.325
local terms energy: -66.135849
where:
bonds (distance) C4'-P energy: -16.742
bonds (distance) P-C4' energy: -20.380
flat angles C4'-P-C4' energy: -13.648
flat angles P-C4'-P energy: -8.035
tors. eta vs tors. theta energy: -7.332
Dist. restrs. and SS energy: 8.968 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 13
Temperature: 1.250000
Total energy: -156.059726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.059726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.134971 (E_RNA)
where:
Base-Base interactions energy: -112.717
where: short stacking energy: -46.581
Base-Backbone interact. energy: -0.989
local terms energy: -56.428464
where:
bonds (distance) C4'-P energy: -17.530
bonds (distance) P-C4' energy: -12.692
flat angles C4'-P-C4' energy: -12.425
flat angles P-C4'-P energy: -9.957
tors. eta vs tors. theta energy: -3.824
Dist. restrs. and SS energy: 14.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 13
Temperature: 1.300000
Total energy: -145.851087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.851087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.462524 (E_RNA)
where:
Base-Base interactions energy: -89.057
where: short stacking energy: -41.278
Base-Backbone interact. energy: -0.213
local terms energy: -62.192431
where:
bonds (distance) C4'-P energy: -18.363
bonds (distance) P-C4' energy: -13.525
flat angles C4'-P-C4' energy: -15.031
flat angles P-C4'-P energy: -10.037
tors. eta vs tors. theta energy: -5.237
Dist. restrs. and SS energy: 5.611 (S_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: 13
Temperature: 1.350000
Total energy: -114.599572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -114.599572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -130.595603 (E_RNA)
where:
Base-Base interactions energy: -92.674
where: short stacking energy: -32.625
Base-Backbone interact. energy: 1.159
local terms energy: -39.081038
where:
bonds (distance) C4'-P energy: -15.452
bonds (distance) P-C4' energy: -13.173
flat angles C4'-P-C4' energy: -10.691
flat angles P-C4'-P energy: -3.744
tors. eta vs tors. theta energy: 3.979
Dist. restrs. and SS energy: 15.996 (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: 2
=====================================
Write number: 14
Temperature: 0.900000
Total energy: -254.753509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.753509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.393876 (E_RNA)
where:
Base-Base interactions energy: -176.109
where: short stacking energy: -65.976
Base-Backbone interact. energy: -0.459
local terms energy: -80.825982
where:
bonds (distance) C4'-P energy: -17.500
bonds (distance) P-C4' energy: -18.681
flat angles C4'-P-C4' energy: -19.277
flat angles P-C4'-P energy: -11.673
tors. eta vs tors. theta energy: -13.694
Dist. restrs. and SS energy: 2.640 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 14
Temperature: 0.950000
Total energy: -266.641502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.641502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.240602 (E_RNA)
where:
Base-Base interactions energy: -174.403
where: short stacking energy: -78.720
Base-Backbone interact. energy: -0.301
local terms energy: -93.536439
where:
bonds (distance) C4'-P energy: -20.889
bonds (distance) P-C4' energy: -21.521
flat angles C4'-P-C4' energy: -22.091
flat angles P-C4'-P energy: -13.353
tors. eta vs tors. theta energy: -15.683
Dist. restrs. and SS energy: 1.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 14
Temperature: 1.000000
Total energy: -239.992885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.992885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.316697 (E_RNA)
where:
Base-Base interactions energy: -162.917
where: short stacking energy: -75.994
Base-Backbone interact. energy: -0.502
local terms energy: -77.896928
where:
bonds (distance) C4'-P energy: -18.647
bonds (distance) P-C4' energy: -20.678
flat angles C4'-P-C4' energy: -13.195
flat angles P-C4'-P energy: -11.259
tors. eta vs tors. theta energy: -14.117
Dist. restrs. and SS energy: 1.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 14
Temperature: 1.050000
Total energy: -216.909553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.909553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.276024 (E_RNA)
where:
Base-Base interactions energy: -153.624
where: short stacking energy: -60.458
Base-Backbone interact. energy: -0.760
local terms energy: -66.892107
where:
bonds (distance) C4'-P energy: -18.280
bonds (distance) P-C4' energy: -18.193
flat angles C4'-P-C4' energy: -14.102
flat angles P-C4'-P energy: -8.245
tors. eta vs tors. theta energy: -8.071
Dist. restrs. and SS energy: 4.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 14
Temperature: 1.100000
Total energy: -222.329863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.329863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.646099 (E_RNA)
where:
Base-Base interactions energy: -155.754
where: short stacking energy: -57.311
Base-Backbone interact. energy: 0.298
local terms energy: -69.189909
where:
bonds (distance) C4'-P energy: -20.155
bonds (distance) P-C4' energy: -15.268
flat angles C4'-P-C4' energy: -11.644
flat angles P-C4'-P energy: -14.198
tors. eta vs tors. theta energy: -7.926
Dist. restrs. and SS energy: 2.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 14
Temperature: 1.150000
Total energy: -188.748047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.748047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.576815 (E_RNA)
where:
Base-Base interactions energy: -130.411
where: short stacking energy: -36.162
Base-Backbone interact. energy: -0.542
local terms energy: -59.623903
where:
bonds (distance) C4'-P energy: -18.859
bonds (distance) P-C4' energy: -20.341
flat angles C4'-P-C4' energy: -9.509
flat angles P-C4'-P energy: -9.978
tors. eta vs tors. theta energy: -0.936
Dist. restrs. and SS energy: 1.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 14
Temperature: 1.200000
Total energy: -173.845004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.845004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.135998 (E_RNA)
where:
Base-Base interactions energy: -111.956
where: short stacking energy: -43.574
Base-Backbone interact. energy: 2.115
local terms energy: -69.295407
where:
bonds (distance) C4'-P energy: -14.161
bonds (distance) P-C4' energy: -20.091
flat angles C4'-P-C4' energy: -18.848
flat angles P-C4'-P energy: -12.542
tors. eta vs tors. theta energy: -3.654
Dist. restrs. and SS energy: 5.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 14
Temperature: 1.250000
Total energy: -156.862955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.862955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.599339 (E_RNA)
where:
Base-Base interactions energy: -107.930
where: short stacking energy: -53.311
Base-Backbone interact. energy: -1.177
local terms energy: -60.492022
where:
bonds (distance) C4'-P energy: -11.241
bonds (distance) P-C4' energy: -17.226
flat angles C4'-P-C4' energy: -16.973
flat angles P-C4'-P energy: -9.848
tors. eta vs tors. theta energy: -5.203
Dist. restrs. and SS energy: 12.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 14
Temperature: 1.300000
Total energy: -127.587127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -127.587127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -130.367020 (E_RNA)
where:
Base-Base interactions energy: -82.163
where: short stacking energy: -25.088
Base-Backbone interact. energy: 0.383
local terms energy: -48.587075
where:
bonds (distance) C4'-P energy: -17.629
bonds (distance) P-C4' energy: -14.615
flat angles C4'-P-C4' energy: -9.523
flat angles P-C4'-P energy: -8.819
tors. eta vs tors. theta energy: 1.998
Dist. restrs. and SS energy: 2.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 14
Temperature: 1.350000
Total energy: -107.531371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.531371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -119.344299 (E_RNA)
where:
Base-Base interactions energy: -73.782
where: short stacking energy: -22.780
Base-Backbone interact. energy: -2.446
local terms energy: -43.115835
where:
bonds (distance) C4'-P energy: -9.172
bonds (distance) P-C4' energy: -16.580
flat angles C4'-P-C4' energy: -16.773
flat angles P-C4'-P energy: -4.278
tors. eta vs tors. theta energy: 3.688
Dist. restrs. and SS energy: 11.813 (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: 2
=====================================
Write number: 15
Temperature: 0.900000
Total energy: -243.515805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.515805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.045310 (E_RNA)
where:
Base-Base interactions energy: -164.599
where: short stacking energy: -58.460
Base-Backbone interact. energy: 0.485
local terms energy: -83.931194
where:
bonds (distance) C4'-P energy: -18.133
bonds (distance) P-C4' energy: -19.089
flat angles C4'-P-C4' energy: -17.807
flat angles P-C4'-P energy: -14.163
tors. eta vs tors. theta energy: -14.739
Dist. restrs. and SS energy: 4.530 (S_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: 15
Temperature: 0.950000
Total energy: -259.898352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.898352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.844106 (E_RNA)
where:
Base-Base interactions energy: -181.205
where: short stacking energy: -63.258
Base-Backbone interact. energy: -0.710
local terms energy: -80.928779
where:
bonds (distance) C4'-P energy: -15.354
bonds (distance) P-C4' energy: -19.741
flat angles C4'-P-C4' energy: -17.432
flat angles P-C4'-P energy: -9.070
tors. eta vs tors. theta energy: -19.332
Dist. restrs. and SS energy: 2.946 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 15
Temperature: 1.000000
Total energy: -238.349717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.349717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.138407 (E_RNA)
where:
Base-Base interactions energy: -162.405
where: short stacking energy: -57.290
Base-Backbone interact. energy: -0.704
local terms energy: -77.029231
where:
bonds (distance) C4'-P energy: -16.097
bonds (distance) P-C4' energy: -17.975
flat angles C4'-P-C4' energy: -17.345
flat angles P-C4'-P energy: -13.473
tors. eta vs tors. theta energy: -12.140
Dist. restrs. and SS energy: 1.789 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 15
Temperature: 1.050000
Total energy: -229.480709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.480709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.769996 (E_RNA)
where:
Base-Base interactions energy: -154.192
where: short stacking energy: -63.035
Base-Backbone interact. energy: 1.772
local terms energy: -79.350226
where:
bonds (distance) C4'-P energy: -18.748
bonds (distance) P-C4' energy: -20.566
flat angles C4'-P-C4' energy: -15.962
flat angles P-C4'-P energy: -13.734
tors. eta vs tors. theta energy: -10.339
Dist. restrs. and SS energy: 2.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 15
Temperature: 1.100000
Total energy: -199.995832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.995832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.665040 (E_RNA)
where:
Base-Base interactions energy: -133.172
where: short stacking energy: -47.637
Base-Backbone interact. energy: -0.727
local terms energy: -68.765923
where:
bonds (distance) C4'-P energy: -15.026
bonds (distance) P-C4' energy: -16.645
flat angles C4'-P-C4' energy: -14.265
flat angles P-C4'-P energy: -11.769
tors. eta vs tors. theta energy: -11.061
Dist. restrs. and SS energy: 2.669 (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: 9
=====================================
Write number: 15
Temperature: 1.150000
Total energy: -173.136610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.136610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.483110 (E_RNA)
where:
Base-Base interactions energy: -114.202
where: short stacking energy: -48.297
Base-Backbone interact. energy: -0.766
local terms energy: -66.515216
where:
bonds (distance) C4'-P energy: -16.814
bonds (distance) P-C4' energy: -20.224
flat angles C4'-P-C4' energy: -16.080
flat angles P-C4'-P energy: -7.737
tors. eta vs tors. theta energy: -5.661
Dist. restrs. and SS energy: 8.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 15
Temperature: 1.200000
Total energy: -175.939309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.939309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.552722 (E_RNA)
where:
Base-Base interactions energy: -117.517
where: short stacking energy: -31.922
Base-Backbone interact. energy: -1.736
local terms energy: -59.299433
where:
bonds (distance) C4'-P energy: -10.465
bonds (distance) P-C4' energy: -20.207
flat angles C4'-P-C4' energy: -14.269
flat angles P-C4'-P energy: -8.846
tors. eta vs tors. theta energy: -5.513
Dist. restrs. and SS energy: 2.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 15
Temperature: 1.250000
Total energy: -140.558371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.558371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.979532 (E_RNA)
where:
Base-Base interactions energy: -82.615
where: short stacking energy: -38.037
Base-Backbone interact. energy: -0.187
local terms energy: -65.177683
where:
bonds (distance) C4'-P energy: -17.486
bonds (distance) P-C4' energy: -19.790
flat angles C4'-P-C4' energy: -16.084
flat angles P-C4'-P energy: -9.681
tors. eta vs tors. theta energy: -2.137
Dist. restrs. and SS energy: 7.421 (S_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: 15
Temperature: 1.300000
Total energy: -151.121346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.121346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.389636 (E_RNA)
where:
Base-Base interactions energy: -102.121
where: short stacking energy: -42.277
Base-Backbone interact. energy: 0.160
local terms energy: -53.428721
where:
bonds (distance) C4'-P energy: -9.776
bonds (distance) P-C4' energy: -15.884
flat angles C4'-P-C4' energy: -16.218
flat angles P-C4'-P energy: -6.833
tors. eta vs tors. theta energy: -4.718
Dist. restrs. and SS energy: 4.268 (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: 3
=====================================
Write number: 15
Temperature: 1.350000
Total energy: -118.691472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -118.691472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -128.494297 (E_RNA)
where:
Base-Base interactions energy: -66.010
where: short stacking energy: -27.901
Base-Backbone interact. energy: -0.587
local terms energy: -61.897469
where:
bonds (distance) C4'-P energy: -12.678
bonds (distance) P-C4' energy: -19.985
flat angles C4'-P-C4' energy: -17.503
flat angles P-C4'-P energy: -8.721
tors. eta vs tors. theta energy: -3.011
Dist. restrs. and SS energy: 9.803 (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: 8
=====================================
Write number: 16
Temperature: 0.900000
Total energy: -278.992961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.992961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.342357 (E_RNA)
where:
Base-Base interactions energy: -198.400
where: short stacking energy: -77.699
Base-Backbone interact. energy: -1.053
local terms energy: -82.888778
where:
bonds (distance) C4'-P energy: -17.008
bonds (distance) P-C4' energy: -14.711
flat angles C4'-P-C4' energy: -21.259
flat angles P-C4'-P energy: -11.639
tors. eta vs tors. theta energy: -18.272
Dist. restrs. and SS energy: 3.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 16
Temperature: 0.950000
Total energy: -261.129761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.129761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.974063 (E_RNA)
where:
Base-Base interactions energy: -179.207
where: short stacking energy: -63.094
Base-Backbone interact. energy: -0.382
local terms energy: -86.384975
where:
bonds (distance) C4'-P energy: -21.157
bonds (distance) P-C4' energy: -20.219
flat angles C4'-P-C4' energy: -16.489
flat angles P-C4'-P energy: -15.659
tors. eta vs tors. theta energy: -12.861
Dist. restrs. and SS energy: 4.844 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 16
Temperature: 1.000000
Total energy: -234.274255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.274255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.247317 (E_RNA)
where:
Base-Base interactions energy: -156.348
where: short stacking energy: -65.283
Base-Backbone interact. energy: -0.137
local terms energy: -79.762161
where:
bonds (distance) C4'-P energy: -18.839
bonds (distance) P-C4' energy: -20.830
flat angles C4'-P-C4' energy: -16.321
flat angles P-C4'-P energy: -12.408
tors. eta vs tors. theta energy: -11.364
Dist. restrs. and SS energy: 1.973 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 16
Temperature: 1.050000
Total energy: -235.992960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.992960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.504548 (E_RNA)
where:
Base-Base interactions energy: -160.314
where: short stacking energy: -71.072
Base-Backbone interact. energy: -0.275
local terms energy: -75.915048
where:
bonds (distance) C4'-P energy: -13.390
bonds (distance) P-C4' energy: -21.284
flat angles C4'-P-C4' energy: -14.123
flat angles P-C4'-P energy: -11.765
tors. eta vs tors. theta energy: -15.354
Dist. restrs. and SS energy: 0.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 16
Temperature: 1.100000
Total energy: -184.157818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.157818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.706011 (E_RNA)
where:
Base-Base interactions energy: -118.557
where: short stacking energy: -46.144
Base-Backbone interact. energy: -1.564
local terms energy: -75.584724
where:
bonds (distance) C4'-P energy: -20.053
bonds (distance) P-C4' energy: -17.960
flat angles C4'-P-C4' energy: -18.611
flat angles P-C4'-P energy: -11.188
tors. eta vs tors. theta energy: -7.773
Dist. restrs. and SS energy: 11.548 (S_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: 16
Temperature: 1.150000
Total energy: -206.626967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.626967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.845748 (E_RNA)
where:
Base-Base interactions energy: -138.132
where: short stacking energy: -50.916
Base-Backbone interact. energy: -0.924
local terms energy: -69.790173
where:
bonds (distance) C4'-P energy: -20.740
bonds (distance) P-C4' energy: -15.811
flat angles C4'-P-C4' energy: -18.922
flat angles P-C4'-P energy: -7.873
tors. eta vs tors. theta energy: -6.444
Dist. restrs. and SS energy: 2.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 16
Temperature: 1.200000
Total energy: -158.782779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.782779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.454264 (E_RNA)
where:
Base-Base interactions energy: -111.277
where: short stacking energy: -33.729
Base-Backbone interact. energy: -0.372
local terms energy: -54.805436
where:
bonds (distance) C4'-P energy: -13.555
bonds (distance) P-C4' energy: -15.395
flat angles C4'-P-C4' energy: -11.244
flat angles P-C4'-P energy: -14.536
tors. eta vs tors. theta energy: -0.075
Dist. restrs. and SS energy: 7.671 (S_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: 16
Temperature: 1.250000
Total energy: -133.286377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.286377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.876541 (E_RNA)
where:
Base-Base interactions energy: -87.938
where: short stacking energy: -35.916
Base-Backbone interact. energy: -0.194
local terms energy: -54.744270
where:
bonds (distance) C4'-P energy: -18.044
bonds (distance) P-C4' energy: -18.847
flat angles C4'-P-C4' energy: -16.216
flat angles P-C4'-P energy: -7.496
tors. eta vs tors. theta energy: 5.858
Dist. restrs. and SS energy: 9.590 (S_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: 16
Temperature: 1.300000
Total energy: -175.895984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.895984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.719699 (E_RNA)
where:
Base-Base interactions energy: -122.958
where: short stacking energy: -46.699
Base-Backbone interact. energy: -0.327
local terms energy: -56.434731
where:
bonds (distance) C4'-P energy: -16.648
bonds (distance) P-C4' energy: -11.432
flat angles C4'-P-C4' energy: -16.081
flat angles P-C4'-P energy: -7.879
tors. eta vs tors. theta energy: -4.394
Dist. restrs. and SS energy: 3.824 (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: 3
=====================================
Write number: 16
Temperature: 1.350000
Total energy: -120.458293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -120.458293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -134.788112 (E_RNA)
where:
Base-Base interactions energy: -69.370
where: short stacking energy: -28.208
Base-Backbone interact. energy: -1.247
local terms energy: -64.170826
where:
bonds (distance) C4'-P energy: -20.084
bonds (distance) P-C4' energy: -15.326
flat angles C4'-P-C4' energy: -16.882
flat angles P-C4'-P energy: -9.032
tors. eta vs tors. theta energy: -2.847
Dist. restrs. and SS energy: 14.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 17
Temperature: 0.900000
Total energy: -295.794128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.794128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.914344 (E_RNA)
where:
Base-Base interactions energy: -202.634
where: short stacking energy: -80.960
Base-Backbone interact. energy: 0.461
local terms energy: -95.741713
where:
bonds (distance) C4'-P energy: -22.026
bonds (distance) P-C4' energy: -21.756
flat angles C4'-P-C4' energy: -16.402
flat angles P-C4'-P energy: -15.142
tors. eta vs tors. theta energy: -20.416
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: 2, replica: 2
=====================================
Write number: 17
Temperature: 0.950000
Total energy: -244.645556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.645556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.970885 (E_RNA)
where:
Base-Base interactions energy: -174.273
where: short stacking energy: -55.473
Base-Backbone interact. energy: 2.806
local terms energy: -77.504701
where:
bonds (distance) C4'-P energy: -18.714
bonds (distance) P-C4' energy: -18.606
flat angles C4'-P-C4' energy: -21.629
flat angles P-C4'-P energy: -7.937
tors. eta vs tors. theta energy: -10.618
Dist. restrs. and SS energy: 4.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 17
Temperature: 1.000000
Total energy: -234.063846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.063846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.489666 (E_RNA)
where:
Base-Base interactions energy: -158.969
where: short stacking energy: -67.029
Base-Backbone interact. energy: -0.287
local terms energy: -76.234526
where:
bonds (distance) C4'-P energy: -15.124
bonds (distance) P-C4' energy: -20.327
flat angles C4'-P-C4' energy: -16.281
flat angles P-C4'-P energy: -15.998
tors. eta vs tors. theta energy: -8.504
Dist. restrs. and SS energy: 1.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 17
Temperature: 1.050000
Total energy: -235.811819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.811819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.872388 (E_RNA)
where:
Base-Base interactions energy: -161.534
where: short stacking energy: -64.771
Base-Backbone interact. energy: -0.665
local terms energy: -76.673623
where:
bonds (distance) C4'-P energy: -17.178
bonds (distance) P-C4' energy: -16.299
flat angles C4'-P-C4' energy: -22.484
flat angles P-C4'-P energy: -8.799
tors. eta vs tors. theta energy: -11.914
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: 5, replica: 9
=====================================
Write number: 17
Temperature: 1.100000
Total energy: -183.820430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.820430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.725441 (E_RNA)
where:
Base-Base interactions energy: -128.315
where: short stacking energy: -54.741
Base-Backbone interact. energy: 0.028
local terms energy: -67.438514
where:
bonds (distance) C4'-P energy: -18.689
bonds (distance) P-C4' energy: -19.932
flat angles C4'-P-C4' energy: -11.628
flat angles P-C4'-P energy: -9.126
tors. eta vs tors. theta energy: -8.064
Dist. restrs. and SS energy: 11.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 17
Temperature: 1.150000
Total energy: -200.610659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.610659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.502541 (E_RNA)
where:
Base-Base interactions energy: -145.276
where: short stacking energy: -48.551
Base-Backbone interact. energy: -0.279
local terms energy: -57.947770
where:
bonds (distance) C4'-P energy: -14.322
bonds (distance) P-C4' energy: -12.404
flat angles C4'-P-C4' energy: -13.859
flat angles P-C4'-P energy: -8.711
tors. eta vs tors. theta energy: -8.651
Dist. restrs. and SS energy: 2.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 17
Temperature: 1.200000
Total energy: -166.081154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.081154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.558833 (E_RNA)
where:
Base-Base interactions energy: -103.546
where: short stacking energy: -38.020
Base-Backbone interact. energy: 1.669
local terms energy: -65.681696
where:
bonds (distance) C4'-P energy: -19.534
bonds (distance) P-C4' energy: -16.576
flat angles C4'-P-C4' energy: -13.362
flat angles P-C4'-P energy: -4.291
tors. eta vs tors. theta energy: -11.918
Dist. restrs. and SS energy: 1.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 17
Temperature: 1.250000
Total energy: -199.212277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.212277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.901257 (E_RNA)
where:
Base-Base interactions energy: -129.221
where: short stacking energy: -44.937
Base-Backbone interact. energy: -0.710
local terms energy: -70.971134
where:
bonds (distance) C4'-P energy: -13.715
bonds (distance) P-C4' energy: -22.403
flat angles C4'-P-C4' energy: -19.782
flat angles P-C4'-P energy: -7.575
tors. eta vs tors. theta energy: -7.496
Dist. restrs. and SS energy: 1.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 17
Temperature: 1.300000
Total energy: -126.658461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -126.658461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -139.764478 (E_RNA)
where:
Base-Base interactions energy: -81.226
where: short stacking energy: -36.278
Base-Backbone interact. energy: -0.398
local terms energy: -58.139849
where:
bonds (distance) C4'-P energy: -15.678
bonds (distance) P-C4' energy: -18.753
flat angles C4'-P-C4' energy: -7.598
flat angles P-C4'-P energy: -13.714
tors. eta vs tors. theta energy: -2.397
Dist. restrs. and SS energy: 13.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 17
Temperature: 1.350000
Total energy: -117.375092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -117.375092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -126.795579 (E_RNA)
where:
Base-Base interactions energy: -80.736
where: short stacking energy: -19.986
Base-Backbone interact. energy: -1.028
local terms energy: -45.031821
where:
bonds (distance) C4'-P energy: -12.591
bonds (distance) P-C4' energy: -14.986
flat angles C4'-P-C4' energy: -6.481
flat angles P-C4'-P energy: -13.290
tors. eta vs tors. theta energy: 2.317
Dist. restrs. and SS energy: 9.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 18
Temperature: 0.900000
Total energy: -278.190090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.190090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.855330 (E_RNA)
where:
Base-Base interactions energy: -189.287
where: short stacking energy: -70.031
Base-Backbone interact. energy: -0.283
local terms energy: -90.285654
where:
bonds (distance) C4'-P energy: -19.951
bonds (distance) P-C4' energy: -18.027
flat angles C4'-P-C4' energy: -22.271
flat angles P-C4'-P energy: -11.322
tors. eta vs tors. theta energy: -18.714
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: 2, replica: 2
=====================================
Write number: 18
Temperature: 0.950000
Total energy: -243.876077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.876077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.356169 (E_RNA)
where:
Base-Base interactions energy: -167.040
where: short stacking energy: -56.724
Base-Backbone interact. energy: -0.310
local terms energy: -79.006214
where:
bonds (distance) C4'-P energy: -21.757
bonds (distance) P-C4' energy: -16.570
flat angles C4'-P-C4' energy: -17.562
flat angles P-C4'-P energy: -14.478
tors. eta vs tors. theta energy: -8.640
Dist. restrs. and SS energy: 2.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 18
Temperature: 1.000000
Total energy: -235.900531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.900531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.698041 (E_RNA)
where:
Base-Base interactions energy: -162.544
where: short stacking energy: -63.321
Base-Backbone interact. energy: -0.045
local terms energy: -76.108302
where:
bonds (distance) C4'-P energy: -19.396
bonds (distance) P-C4' energy: -12.036
flat angles C4'-P-C4' energy: -19.262
flat angles P-C4'-P energy: -9.820
tors. eta vs tors. theta energy: -15.594
Dist. restrs. and SS energy: 2.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 18
Temperature: 1.050000
Total energy: -237.938831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.938831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.473654 (E_RNA)
where:
Base-Base interactions energy: -161.002
where: short stacking energy: -67.197
Base-Backbone interact. energy: -0.818
local terms energy: -78.654258
where:
bonds (distance) C4'-P energy: -19.414
bonds (distance) P-C4' energy: -16.506
flat angles C4'-P-C4' energy: -18.168
flat angles P-C4'-P energy: -13.535
tors. eta vs tors. theta energy: -11.031
Dist. restrs. and SS energy: 2.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 18
Temperature: 1.100000
Total energy: -238.802734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.802734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.251741 (E_RNA)
where:
Base-Base interactions energy: -169.964
where: short stacking energy: -61.259
Base-Backbone interact. energy: -1.066
local terms energy: -70.221778
where:
bonds (distance) C4'-P energy: -16.553
bonds (distance) P-C4' energy: -19.072
flat angles C4'-P-C4' energy: -16.144
flat angles P-C4'-P energy: -8.856
tors. eta vs tors. theta energy: -9.597
Dist. restrs. and SS energy: 2.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 18
Temperature: 1.150000
Total energy: -185.826486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.826486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.714606 (E_RNA)
where:
Base-Base interactions energy: -131.274
where: short stacking energy: -59.032
Base-Backbone interact. energy: -1.347
local terms energy: -64.093420
where:
bonds (distance) C4'-P energy: -14.516
bonds (distance) P-C4' energy: -18.544
flat angles C4'-P-C4' energy: -11.199
flat angles P-C4'-P energy: -13.877
tors. eta vs tors. theta energy: -5.958
Dist. restrs. and SS energy: 10.888 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 18
Temperature: 1.200000
Total energy: -171.695967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.695967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.553125 (E_RNA)
where:
Base-Base interactions energy: -108.643
where: short stacking energy: -51.237
Base-Backbone interact. energy: -1.334
local terms energy: -64.575637
where:
bonds (distance) C4'-P energy: -18.130
bonds (distance) P-C4' energy: -11.479
flat angles C4'-P-C4' energy: -18.993
flat angles P-C4'-P energy: -8.396
tors. eta vs tors. theta energy: -7.578
Dist. restrs. and SS energy: 2.857 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 18
Temperature: 1.250000
Total energy: -181.436391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.436391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.843174 (E_RNA)
where:
Base-Base interactions energy: -110.213
where: short stacking energy: -42.100
Base-Backbone interact. energy: -0.171
local terms energy: -73.459554
where:
bonds (distance) C4'-P energy: -17.862
bonds (distance) P-C4' energy: -18.836
flat angles C4'-P-C4' energy: -20.213
flat angles P-C4'-P energy: -9.644
tors. eta vs tors. theta energy: -6.904
Dist. restrs. and SS energy: 2.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 18
Temperature: 1.300000
Total energy: -126.571181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -126.571181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -130.900720 (E_RNA)
where:
Base-Base interactions energy: -69.348
where: short stacking energy: -28.095
Base-Backbone interact. energy: -0.918
local terms energy: -60.634903
where:
bonds (distance) C4'-P energy: -12.542
bonds (distance) P-C4' energy: -18.910
flat angles C4'-P-C4' energy: -19.937
flat angles P-C4'-P energy: -9.097
tors. eta vs tors. theta energy: -0.149
Dist. restrs. and SS energy: 4.330 (S_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: 18
Temperature: 1.350000
Total energy: -156.732274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.732274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.259947 (E_RNA)
where:
Base-Base interactions energy: -110.163
where: short stacking energy: -34.610
Base-Backbone interact. energy: -0.938
local terms energy: -52.158876
where:
bonds (distance) C4'-P energy: -17.753
bonds (distance) P-C4' energy: -16.992
flat angles C4'-P-C4' energy: -15.938
flat angles P-C4'-P energy: -5.723
tors. eta vs tors. theta energy: 4.247
Dist. restrs. and SS energy: 6.528 (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: 8
=====================================
Write number: 19
Temperature: 0.900000
Total energy: -291.416684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.416684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.226393 (E_RNA)
where:
Base-Base interactions energy: -212.219
where: short stacking energy: -74.386
Base-Backbone interact. energy: -0.324
local terms energy: -83.683796
where:
bonds (distance) C4'-P energy: -19.740
bonds (distance) P-C4' energy: -19.547
flat angles C4'-P-C4' energy: -15.312
flat angles P-C4'-P energy: -9.970
tors. eta vs tors. theta energy: -19.115
Dist. restrs. and SS energy: 4.810 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 19
Temperature: 0.950000
Total energy: -241.335209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.335209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.390442 (E_RNA)
where:
Base-Base interactions energy: -165.401
where: short stacking energy: -67.710
Base-Backbone interact. energy: -0.119
local terms energy: -77.871304
where:
bonds (distance) C4'-P energy: -13.059
bonds (distance) P-C4' energy: -20.017
flat angles C4'-P-C4' energy: -17.802
flat angles P-C4'-P energy: -12.271
tors. eta vs tors. theta energy: -14.722
Dist. restrs. and SS energy: 2.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 19
Temperature: 1.000000
Total energy: -237.320234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.320234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.851141 (E_RNA)
where:
Base-Base interactions energy: -166.756
where: short stacking energy: -53.270
Base-Backbone interact. energy: -0.954
local terms energy: -73.140896
where:
bonds (distance) C4'-P energy: -18.755
bonds (distance) P-C4' energy: -19.581
flat angles C4'-P-C4' energy: -16.232
flat angles P-C4'-P energy: -11.594
tors. eta vs tors. theta energy: -6.980
Dist. restrs. and SS energy: 3.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 19
Temperature: 1.050000
Total energy: -234.120545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.120545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.257794 (E_RNA)
where:
Base-Base interactions energy: -164.284
where: short stacking energy: -51.638
Base-Backbone interact. energy: -1.322
local terms energy: -71.651732
where:
bonds (distance) C4'-P energy: -20.775
bonds (distance) P-C4' energy: -21.002
flat angles C4'-P-C4' energy: -12.934
flat angles P-C4'-P energy: -9.464
tors. eta vs tors. theta energy: -7.477
Dist. restrs. and SS energy: 3.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 19
Temperature: 1.100000
Total energy: -223.476795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.476795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.439927 (E_RNA)
where:
Base-Base interactions energy: -159.234
where: short stacking energy: -64.312
Base-Backbone interact. energy: -0.371
local terms energy: -65.834954
where:
bonds (distance) C4'-P energy: -18.990
bonds (distance) P-C4' energy: -17.263
flat angles C4'-P-C4' energy: -15.412
flat angles P-C4'-P energy: -5.249
tors. eta vs tors. theta energy: -8.921
Dist. restrs. and SS energy: 1.963 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 19
Temperature: 1.150000
Total energy: -171.651410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.651410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.472731 (E_RNA)
where:
Base-Base interactions energy: -115.980
where: short stacking energy: -45.601
Base-Backbone interact. energy: -0.378
local terms energy: -65.114944
where:
bonds (distance) C4'-P energy: -18.979
bonds (distance) P-C4' energy: -18.765
flat angles C4'-P-C4' energy: -10.962
flat angles P-C4'-P energy: -9.177
tors. eta vs tors. theta energy: -7.232
Dist. restrs. and SS energy: 9.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 19
Temperature: 1.200000
Total energy: -177.556319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.556319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.211181 (E_RNA)
where:
Base-Base interactions energy: -120.689
where: short stacking energy: -38.478
Base-Backbone interact. energy: -0.675
local terms energy: -63.847950
where:
bonds (distance) C4'-P energy: -20.679
bonds (distance) P-C4' energy: -18.507
flat angles C4'-P-C4' energy: -17.555
flat angles P-C4'-P energy: -1.795
tors. eta vs tors. theta energy: -5.312
Dist. restrs. and SS energy: 7.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 19
Temperature: 1.250000
Total energy: -135.982324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.982324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.253701 (E_RNA)
where:
Base-Base interactions energy: -86.877
where: short stacking energy: -28.490
Base-Backbone interact. energy: -2.253
local terms energy: -55.123282
where:
bonds (distance) C4'-P energy: -11.850
bonds (distance) P-C4' energy: -17.569
flat angles C4'-P-C4' energy: -19.057
flat angles P-C4'-P energy: -5.773
tors. eta vs tors. theta energy: -0.874
Dist. restrs. and SS energy: 8.271 (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: 1
=====================================
Write number: 19
Temperature: 1.300000
Total energy: -166.116207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.116207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.707361 (E_RNA)
where:
Base-Base interactions energy: -110.950
where: short stacking energy: -52.372
Base-Backbone interact. energy: 1.105
local terms energy: -60.862052
where:
bonds (distance) C4'-P energy: -15.919
bonds (distance) P-C4' energy: -13.138
flat angles C4'-P-C4' energy: -18.072
flat angles P-C4'-P energy: -8.393
tors. eta vs tors. theta energy: -5.341
Dist. restrs. and SS energy: 4.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 19
Temperature: 1.350000
Total energy: -173.562243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.562243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.029357 (E_RNA)
where:
Base-Base interactions energy: -123.953
where: short stacking energy: -47.952
Base-Backbone interact. energy: -0.148
local terms energy: -54.928816
where:
bonds (distance) C4'-P energy: -17.935
bonds (distance) P-C4' energy: -13.747
flat angles C4'-P-C4' energy: -11.481
flat angles P-C4'-P energy: -7.915
tors. eta vs tors. theta energy: -3.851
Dist. restrs. and SS energy: 5.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 20
Temperature: 0.900000
Total energy: -296.069110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.069110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.100897 (E_RNA)
where:
Base-Base interactions energy: -207.804
where: short stacking energy: -77.329
Base-Backbone interact. energy: -0.180
local terms energy: -91.116593
where:
bonds (distance) C4'-P energy: -16.917
bonds (distance) P-C4' energy: -20.591
flat angles C4'-P-C4' energy: -20.581
flat angles P-C4'-P energy: -13.566
tors. eta vs tors. theta energy: -19.462
Dist. restrs. and SS energy: 3.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 20
Temperature: 0.950000
Total energy: -260.250916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.250916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.169066 (E_RNA)
where:
Base-Base interactions energy: -181.917
where: short stacking energy: -76.374
Base-Backbone interact. energy: -0.991
local terms energy: -78.261544
where:
bonds (distance) C4'-P energy: -17.204
bonds (distance) P-C4' energy: -20.172
flat angles C4'-P-C4' energy: -17.719
flat angles P-C4'-P energy: -8.783
tors. eta vs tors. theta energy: -14.385
Dist. restrs. and SS energy: 0.918 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 20
Temperature: 1.000000
Total energy: -240.489161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.489161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.814300 (E_RNA)
where:
Base-Base interactions energy: -164.047
where: short stacking energy: -57.139
Base-Backbone interact. energy: -0.119
local terms energy: -78.648053
where:
bonds (distance) C4'-P energy: -18.942
bonds (distance) P-C4' energy: -19.068
flat angles C4'-P-C4' energy: -17.173
flat angles P-C4'-P energy: -10.776
tors. eta vs tors. theta energy: -12.690
Dist. restrs. and SS energy: 2.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 20
Temperature: 1.050000
Total energy: -232.126649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.126649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.035170 (E_RNA)
where:
Base-Base interactions energy: -164.696
where: short stacking energy: -58.153
Base-Backbone interact. energy: -0.836
local terms energy: -71.502569
where:
bonds (distance) C4'-P energy: -12.361
bonds (distance) P-C4' energy: -17.685
flat angles C4'-P-C4' energy: -21.715
flat angles P-C4'-P energy: -13.139
tors. eta vs tors. theta energy: -6.604
Dist. restrs. and SS energy: 4.909 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 20
Temperature: 1.100000
Total energy: -177.485629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.485629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.740013 (E_RNA)
where:
Base-Base interactions energy: -116.314
where: short stacking energy: -42.305
Base-Backbone interact. energy: -0.950
local terms energy: -69.476857
where:
bonds (distance) C4'-P energy: -14.860
bonds (distance) P-C4' energy: -23.120
flat angles C4'-P-C4' energy: -19.571
flat angles P-C4'-P energy: -6.223
tors. eta vs tors. theta energy: -5.703
Dist. restrs. and SS energy: 9.254 (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: 6
=====================================
Write number: 20
Temperature: 1.150000
Total energy: -235.687313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.687313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.212901 (E_RNA)
where:
Base-Base interactions energy: -163.258
where: short stacking energy: -65.006
Base-Backbone interact. energy: -0.447
local terms energy: -73.508305
where:
bonds (distance) C4'-P energy: -14.988
bonds (distance) P-C4' energy: -20.543
flat angles C4'-P-C4' energy: -12.293
flat angles P-C4'-P energy: -14.252
tors. eta vs tors. theta energy: -11.432
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: 7, replica: 10
=====================================
Write number: 20
Temperature: 1.200000
Total energy: -188.488850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.488850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.468328 (E_RNA)
where:
Base-Base interactions energy: -136.395
where: short stacking energy: -54.872
Base-Backbone interact. energy: -0.675
local terms energy: -53.397530
where:
bonds (distance) C4'-P energy: -13.403
bonds (distance) P-C4' energy: -21.047
flat angles C4'-P-C4' energy: -9.101
flat angles P-C4'-P energy: -0.052
tors. eta vs tors. theta energy: -9.794
Dist. restrs. and SS energy: 1.979 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 20
Temperature: 1.250000
Total energy: -116.411736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -116.411736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -133.329210 (E_RNA)
where:
Base-Base interactions energy: -83.282
where: short stacking energy: -29.575
Base-Backbone interact. energy: -0.292
local terms energy: -49.755762
where:
bonds (distance) C4'-P energy: -17.890
bonds (distance) P-C4' energy: -13.265
flat angles C4'-P-C4' energy: -15.518
flat angles P-C4'-P energy: -4.253
tors. eta vs tors. theta energy: 1.170
Dist. restrs. and SS energy: 16.917 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 20
Temperature: 1.300000
Total energy: -175.995056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.995056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.522666 (E_RNA)
where:
Base-Base interactions energy: -122.059
where: short stacking energy: -38.764
Base-Backbone interact. energy: -0.967
local terms energy: -56.497023
where:
bonds (distance) C4'-P energy: -18.328
bonds (distance) P-C4' energy: -16.037
flat angles C4'-P-C4' energy: -9.012
flat angles P-C4'-P energy: -10.399
tors. eta vs tors. theta energy: -2.721
Dist. restrs. and SS energy: 3.528 (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: 1
=====================================
Write number: 20
Temperature: 1.350000
Total energy: -172.177379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.177379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.681804 (E_RNA)
where:
Base-Base interactions energy: -113.486
where: short stacking energy: -43.008
Base-Backbone interact. energy: -0.215
local terms energy: -62.980556
where:
bonds (distance) C4'-P energy: -21.326
bonds (distance) P-C4' energy: -10.985
flat angles C4'-P-C4' energy: -17.473
flat angles P-C4'-P energy: -7.319
tors. eta vs tors. theta energy: -5.877
Dist. restrs. and SS energy: 4.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 21
Temperature: 0.900000
Total energy: -284.602193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.602193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.081017 (E_RNA)
where:
Base-Base interactions energy: -202.567
where: short stacking energy: -77.055
Base-Backbone interact. energy: 0.225
local terms energy: -84.739207
where:
bonds (distance) C4'-P energy: -17.767
bonds (distance) P-C4' energy: -17.052
flat angles C4'-P-C4' energy: -19.922
flat angles P-C4'-P energy: -7.810
tors. eta vs tors. theta energy: -22.188
Dist. restrs. and SS energy: 2.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 21
Temperature: 0.950000
Total energy: -270.271769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.271769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.075962 (E_RNA)
where:
Base-Base interactions energy: -188.915
where: short stacking energy: -73.346
Base-Backbone interact. energy: -0.339
local terms energy: -81.822251
where:
bonds (distance) C4'-P energy: -14.238
bonds (distance) P-C4' energy: -19.164
flat angles C4'-P-C4' energy: -18.464
flat angles P-C4'-P energy: -15.472
tors. eta vs tors. theta energy: -14.483
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: 3, replica: 7
=====================================
Write number: 21
Temperature: 1.000000
Total energy: -245.570388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.570388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.218318 (E_RNA)
where:
Base-Base interactions energy: -170.449
where: short stacking energy: -63.751
Base-Backbone interact. energy: -1.591
local terms energy: -77.178468
where:
bonds (distance) C4'-P energy: -16.205
bonds (distance) P-C4' energy: -18.792
flat angles C4'-P-C4' energy: -19.119
flat angles P-C4'-P energy: -12.379
tors. eta vs tors. theta energy: -10.683
Dist. restrs. and SS energy: 3.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 21
Temperature: 1.050000
Total energy: -254.151837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.151837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.019489 (E_RNA)
where:
Base-Base interactions energy: -180.644
where: short stacking energy: -76.720
Base-Backbone interact. energy: 0.201
local terms energy: -79.575899
where:
bonds (distance) C4'-P energy: -17.798
bonds (distance) P-C4' energy: -19.841
flat angles C4'-P-C4' energy: -11.299
flat angles P-C4'-P energy: -11.403
tors. eta vs tors. theta energy: -19.235
Dist. restrs. and SS energy: 5.868 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 21
Temperature: 1.100000
Total energy: -194.401102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.401102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.345889 (E_RNA)
where:
Base-Base interactions energy: -134.887
where: short stacking energy: -50.869
Base-Backbone interact. energy: -1.028
local terms energy: -69.430591
where:
bonds (distance) C4'-P energy: -18.858
bonds (distance) P-C4' energy: -18.956
flat angles C4'-P-C4' energy: -15.349
flat angles P-C4'-P energy: -9.762
tors. eta vs tors. theta energy: -6.505
Dist. restrs. and SS energy: 10.945 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 21
Temperature: 1.150000
Total energy: -217.394296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.394296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.819940 (E_RNA)
where:
Base-Base interactions energy: -147.151
where: short stacking energy: -59.057
Base-Backbone interact. energy: 1.237
local terms energy: -72.906415
where:
bonds (distance) C4'-P energy: -9.253
bonds (distance) P-C4' energy: -15.921
flat angles C4'-P-C4' energy: -21.100
flat angles P-C4'-P energy: -16.572
tors. eta vs tors. theta energy: -10.060
Dist. restrs. and SS energy: 1.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 21
Temperature: 1.200000
Total energy: -198.948993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.948993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.534979 (E_RNA)
where:
Base-Base interactions energy: -137.426
where: short stacking energy: -54.974
Base-Backbone interact. energy: -1.460
local terms energy: -65.649350
where:
bonds (distance) C4'-P energy: -13.449
bonds (distance) P-C4' energy: -14.977
flat angles C4'-P-C4' energy: -19.746
flat angles P-C4'-P energy: -10.735
tors. eta vs tors. theta energy: -6.742
Dist. restrs. and SS energy: 5.586 (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: 5
=====================================
Write number: 21
Temperature: 1.250000
Total energy: -166.998823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.998823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.114954 (E_RNA)
where:
Base-Base interactions energy: -126.745
where: short stacking energy: -41.972
Base-Backbone interact. energy: 1.138
local terms energy: -44.507528
where:
bonds (distance) C4'-P energy: -16.750
bonds (distance) P-C4' energy: -10.306
flat angles C4'-P-C4' energy: -1.854
flat angles P-C4'-P energy: -12.448
tors. eta vs tors. theta energy: -3.149
Dist. restrs. and SS energy: 3.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 21
Temperature: 1.300000
Total energy: -133.894352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.894352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.918357 (E_RNA)
where:
Base-Base interactions energy: -86.255
where: short stacking energy: -17.214
Base-Backbone interact. energy: -1.270
local terms energy: -59.393261
where:
bonds (distance) C4'-P energy: -13.224
bonds (distance) P-C4' energy: -19.557
flat angles C4'-P-C4' energy: -13.457
flat angles P-C4'-P energy: -11.687
tors. eta vs tors. theta energy: -1.468
Dist. restrs. and SS energy: 13.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 21
Temperature: 1.350000
Total energy: -182.468158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.468158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.317704 (E_RNA)
where:
Base-Base interactions energy: -118.558
where: short stacking energy: -45.432
Base-Backbone interact. energy: -0.583
local terms energy: -66.177043
where:
bonds (distance) C4'-P energy: -16.102
bonds (distance) P-C4' energy: -19.101
flat angles C4'-P-C4' energy: -16.737
flat angles P-C4'-P energy: -8.249
tors. eta vs tors. theta energy: -5.989
Dist. restrs. and SS energy: 2.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 22
Temperature: 0.900000
Total energy: -277.797255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.797255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.713143 (E_RNA)
where:
Base-Base interactions energy: -191.148
where: short stacking energy: -63.745
Base-Backbone interact. energy: -0.460
local terms energy: -90.104503
where:
bonds (distance) C4'-P energy: -16.276
bonds (distance) P-C4' energy: -20.408
flat angles C4'-P-C4' energy: -21.644
flat angles P-C4'-P energy: -9.870
tors. eta vs tors. theta energy: -21.907
Dist. restrs. and SS energy: 3.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 22
Temperature: 0.950000
Total energy: -272.873663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.873663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.200682 (E_RNA)
where:
Base-Base interactions energy: -195.442
where: short stacking energy: -71.597
Base-Backbone interact. energy: -0.709
local terms energy: -77.049792
where:
bonds (distance) C4'-P energy: -20.483
bonds (distance) P-C4' energy: -18.378
flat angles C4'-P-C4' energy: -14.600
flat angles P-C4'-P energy: -10.936
tors. eta vs tors. theta energy: -12.653
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 22
Temperature: 1.000000
Total energy: -250.837802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.837802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.575263 (E_RNA)
where:
Base-Base interactions energy: -177.026
where: short stacking energy: -71.074
Base-Backbone interact. energy: -0.156
local terms energy: -78.393166
where:
bonds (distance) C4'-P energy: -17.936
bonds (distance) P-C4' energy: -17.198
flat angles C4'-P-C4' energy: -19.213
flat angles P-C4'-P energy: -11.794
tors. eta vs tors. theta energy: -12.252
Dist. restrs. and SS energy: 4.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 22
Temperature: 1.050000
Total energy: -226.165079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.165079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.244431 (E_RNA)
where:
Base-Base interactions energy: -164.266
where: short stacking energy: -65.295
Base-Backbone interact. energy: 2.320
local terms energy: -67.298169
where:
bonds (distance) C4'-P energy: -17.727
bonds (distance) P-C4' energy: -18.991
flat angles C4'-P-C4' energy: -10.768
flat angles P-C4'-P energy: -8.984
tors. eta vs tors. theta energy: -10.828
Dist. restrs. and SS energy: 3.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 22
Temperature: 1.100000
Total energy: -227.555145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.555145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.484571 (E_RNA)
where:
Base-Base interactions energy: -150.089
where: short stacking energy: -57.948
Base-Backbone interact. energy: -1.178
local terms energy: -78.217649
where:
bonds (distance) C4'-P energy: -18.622
bonds (distance) P-C4' energy: -18.702
flat angles C4'-P-C4' energy: -19.331
flat angles P-C4'-P energy: -8.877
tors. eta vs tors. theta energy: -12.686
Dist. restrs. and SS energy: 1.929 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 22
Temperature: 1.150000
Total energy: -175.474653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.474653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.369484 (E_RNA)
where:
Base-Base interactions energy: -113.616
where: short stacking energy: -50.581
Base-Backbone interact. energy: 0.022
local terms energy: -72.775020
where:
bonds (distance) C4'-P energy: -19.835
bonds (distance) P-C4' energy: -18.943
flat angles C4'-P-C4' energy: -22.319
flat angles P-C4'-P energy: -4.796
tors. eta vs tors. theta energy: -6.882
Dist. restrs. and SS energy: 10.895 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 22
Temperature: 1.200000
Total energy: -179.746161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.746161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.153671 (E_RNA)
where:
Base-Base interactions energy: -123.720
where: short stacking energy: -46.366
Base-Backbone interact. energy: -0.283
local terms energy: -57.150065
where:
bonds (distance) C4'-P energy: -14.392
bonds (distance) P-C4' energy: -20.160
flat angles C4'-P-C4' energy: -9.696
flat angles P-C4'-P energy: -6.601
tors. eta vs tors. theta energy: -6.300
Dist. restrs. and SS energy: 1.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 22
Temperature: 1.250000
Total energy: -186.440859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.440859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.037627 (E_RNA)
where:
Base-Base interactions energy: -134.479
where: short stacking energy: -45.924
Base-Backbone interact. energy: -0.282
local terms energy: -53.277005
where:
bonds (distance) C4'-P energy: -16.932
bonds (distance) P-C4' energy: -16.180
flat angles C4'-P-C4' energy: -21.354
flat angles P-C4'-P energy: 1.500
tors. eta vs tors. theta energy: -0.312
Dist. restrs. and SS energy: 1.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 22
Temperature: 1.300000
Total energy: -168.259532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.259532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.919908 (E_RNA)
where:
Base-Base interactions energy: -117.359
where: short stacking energy: -32.050
Base-Backbone interact. energy: 2.651
local terms energy: -55.211272
where:
bonds (distance) C4'-P energy: -21.495
bonds (distance) P-C4' energy: -12.371
flat angles C4'-P-C4' energy: -7.545
flat angles P-C4'-P energy: -12.644
tors. eta vs tors. theta energy: -1.156
Dist. restrs. and SS energy: 1.660 (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: 3
=====================================
Write number: 22
Temperature: 1.350000
Total energy: -120.075855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -120.075855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -129.908528 (E_RNA)
where:
Base-Base interactions energy: -89.268
where: short stacking energy: -39.474
Base-Backbone interact. energy: -0.995
local terms energy: -39.645460
where:
bonds (distance) C4'-P energy: -11.300
bonds (distance) P-C4' energy: -13.341
flat angles C4'-P-C4' energy: -12.474
flat angles P-C4'-P energy: -0.067
tors. eta vs tors. theta energy: -2.464
Dist. restrs. and SS energy: 9.833 (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: 8
=====================================
Write number: 23
Temperature: 0.900000
Total energy: -291.287875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.287875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.510848 (E_RNA)
where:
Base-Base interactions energy: -206.991
where: short stacking energy: -81.205
Base-Backbone interact. energy: -0.386
local terms energy: -88.133815
where:
bonds (distance) C4'-P energy: -18.017
bonds (distance) P-C4' energy: -19.160
flat angles C4'-P-C4' energy: -19.589
flat angles P-C4'-P energy: -11.642
tors. eta vs tors. theta energy: -19.726
Dist. restrs. and SS energy: 4.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 23
Temperature: 0.950000
Total energy: -257.499439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.499439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.206160 (E_RNA)
where:
Base-Base interactions energy: -178.410
where: short stacking energy: -70.872
Base-Backbone interact. energy: -0.480
local terms energy: -84.316480
where:
bonds (distance) C4'-P energy: -18.785
bonds (distance) P-C4' energy: -20.364
flat angles C4'-P-C4' energy: -18.224
flat angles P-C4'-P energy: -14.755
tors. eta vs tors. theta energy: -12.189
Dist. restrs. and SS energy: 5.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 23
Temperature: 1.000000
Total energy: -276.579992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.579992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.736703 (E_RNA)
where:
Base-Base interactions energy: -189.310
where: short stacking energy: -83.844
Base-Backbone interact. energy: -0.973
local terms energy: -87.453708
where:
bonds (distance) C4'-P energy: -15.903
bonds (distance) P-C4' energy: -20.528
flat angles C4'-P-C4' energy: -19.014
flat angles P-C4'-P energy: -18.494
tors. eta vs tors. theta energy: -13.515
Dist. restrs. and SS energy: 1.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 23
Temperature: 1.050000
Total energy: -227.226243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.226243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.692237 (E_RNA)
where:
Base-Base interactions energy: -168.826
where: short stacking energy: -69.814
Base-Backbone interact. energy: -0.591
local terms energy: -59.275545
where:
bonds (distance) C4'-P energy: -5.992
bonds (distance) P-C4' energy: -19.055
flat angles C4'-P-C4' energy: -14.930
flat angles P-C4'-P energy: -12.093
tors. eta vs tors. theta energy: -7.205
Dist. restrs. and SS energy: 1.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 23
Temperature: 1.100000
Total energy: -215.024113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.024113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.613813 (E_RNA)
where:
Base-Base interactions energy: -154.385
where: short stacking energy: -52.783
Base-Backbone interact. energy: 2.094
local terms energy: -67.322801
where:
bonds (distance) C4'-P energy: -15.880
bonds (distance) P-C4' energy: -18.745
flat angles C4'-P-C4' energy: -15.659
flat angles P-C4'-P energy: -7.725
tors. eta vs tors. theta energy: -9.314
Dist. restrs. and SS energy: 4.590 (S_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: 23
Temperature: 1.150000
Total energy: -208.238486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.238486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.103644 (E_RNA)
where:
Base-Base interactions energy: -143.361
where: short stacking energy: -62.013
Base-Backbone interact. energy: 1.059
local terms energy: -67.801643
where:
bonds (distance) C4'-P energy: -17.496
bonds (distance) P-C4' energy: -14.832
flat angles C4'-P-C4' energy: -12.689
flat angles P-C4'-P energy: -14.476
tors. eta vs tors. theta energy: -8.309
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: 23
Temperature: 1.200000
Total energy: -171.814987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.814987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.194098 (E_RNA)
where:
Base-Base interactions energy: -116.542
where: short stacking energy: -52.954
Base-Backbone interact. energy: -1.132
local terms energy: -65.519276
where:
bonds (distance) C4'-P energy: -19.758
bonds (distance) P-C4' energy: -17.028
flat angles C4'-P-C4' energy: -9.846
flat angles P-C4'-P energy: -12.071
tors. eta vs tors. theta energy: -6.817
Dist. restrs. and SS energy: 11.379 (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: 1
=====================================
Write number: 23
Temperature: 1.250000
Total energy: -185.619212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.619212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.482816 (E_RNA)
where:
Base-Base interactions energy: -114.230
where: short stacking energy: -40.916
Base-Backbone interact. energy: -0.531
local terms energy: -74.722397
where:
bonds (distance) C4'-P energy: -14.688
bonds (distance) P-C4' energy: -21.431
flat angles C4'-P-C4' energy: -16.704
flat angles P-C4'-P energy: -15.573
tors. eta vs tors. theta energy: -6.327
Dist. restrs. and SS energy: 3.864 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 23
Temperature: 1.300000
Total energy: -179.963769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.963769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.511620 (E_RNA)
where:
Base-Base interactions energy: -124.631
where: short stacking energy: -42.492
Base-Backbone interact. energy: -0.252
local terms energy: -59.628461
where:
bonds (distance) C4'-P energy: -19.922
bonds (distance) P-C4' energy: -15.569
flat angles C4'-P-C4' energy: -11.960
flat angles P-C4'-P energy: -14.727
tors. eta vs tors. theta energy: 2.550
Dist. restrs. and SS energy: 4.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 23
Temperature: 1.350000
Total energy: -141.335818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.335818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.516469 (E_RNA)
where:
Base-Base interactions energy: -79.334
where: short stacking energy: -33.345
Base-Backbone interact. energy: -1.219
local terms energy: -67.963139
where:
bonds (distance) C4'-P energy: -12.718
bonds (distance) P-C4' energy: -18.568
flat angles C4'-P-C4' energy: -19.807
flat angles P-C4'-P energy: -13.471
tors. eta vs tors. theta energy: -3.399
Dist. restrs. and SS energy: 7.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 24
Temperature: 0.900000
Total energy: -292.628733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.628733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.810285 (E_RNA)
where:
Base-Base interactions energy: -209.445
where: short stacking energy: -79.272
Base-Backbone interact. energy: -0.375
local terms energy: -86.990421
where:
bonds (distance) C4'-P energy: -19.112
bonds (distance) P-C4' energy: -17.870
flat angles C4'-P-C4' energy: -21.471
flat angles P-C4'-P energy: -8.182
tors. eta vs tors. theta energy: -20.355
Dist. restrs. and SS energy: 4.182 (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: 2
=====================================
Write number: 24
Temperature: 0.950000
Total energy: -249.101554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.101554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.160746 (E_RNA)
where:
Base-Base interactions energy: -175.139
where: short stacking energy: -66.559
Base-Backbone interact. energy: -1.170
local terms energy: -77.851564
where:
bonds (distance) C4'-P energy: -18.813
bonds (distance) P-C4' energy: -18.580
flat angles C4'-P-C4' energy: -18.437
flat angles P-C4'-P energy: -12.464
tors. eta vs tors. theta energy: -9.557
Dist. restrs. and SS energy: 5.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 24
Temperature: 1.000000
Total energy: -252.687659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.687659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.225554 (E_RNA)
where:
Base-Base interactions energy: -173.720
where: short stacking energy: -68.107
Base-Backbone interact. energy: -0.484
local terms energy: -80.021021
where:
bonds (distance) C4'-P energy: -15.357
bonds (distance) P-C4' energy: -23.691
flat angles C4'-P-C4' energy: -18.330
flat angles P-C4'-P energy: -14.650
tors. eta vs tors. theta energy: -7.994
Dist. restrs. and SS energy: 1.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 24
Temperature: 1.050000
Total energy: -266.528650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.528650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.027277 (E_RNA)
where:
Base-Base interactions energy: -191.690
where: short stacking energy: -67.816
Base-Backbone interact. energy: -1.596
local terms energy: -73.740892
where:
bonds (distance) C4'-P energy: -18.217
bonds (distance) P-C4' energy: -17.137
flat angles C4'-P-C4' energy: -17.531
flat angles P-C4'-P energy: -7.307
tors. eta vs tors. theta energy: -13.550
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: 5, replica: 10
=====================================
Write number: 24
Temperature: 1.100000
Total energy: -215.787478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.787478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.806776 (E_RNA)
where:
Base-Base interactions energy: -154.547
where: short stacking energy: -58.823
Base-Backbone interact. energy: -0.484
local terms energy: -63.775522
where:
bonds (distance) C4'-P energy: -11.967
bonds (distance) P-C4' energy: -22.207
flat angles C4'-P-C4' energy: -12.793
flat angles P-C4'-P energy: -8.800
tors. eta vs tors. theta energy: -8.009
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: 6, replica: 7
=====================================
Write number: 24
Temperature: 1.150000
Total energy: -209.875315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.875315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.718810 (E_RNA)
where:
Base-Base interactions energy: -147.587
where: short stacking energy: -50.271
Base-Backbone interact. energy: -0.267
local terms energy: -63.864842
where:
bonds (distance) C4'-P energy: -13.564
bonds (distance) P-C4' energy: -20.251
flat angles C4'-P-C4' energy: -12.673
flat angles P-C4'-P energy: -7.708
tors. eta vs tors. theta energy: -9.669
Dist. restrs. and SS energy: 1.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 24
Temperature: 1.200000
Total energy: -209.505397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.505397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.833752 (E_RNA)
where:
Base-Base interactions energy: -146.348
where: short stacking energy: -51.284
Base-Backbone interact. energy: -0.699
local terms energy: -66.786792
where:
bonds (distance) C4'-P energy: -17.356
bonds (distance) P-C4' energy: -17.153
flat angles C4'-P-C4' energy: -9.518
flat angles P-C4'-P energy: -7.945
tors. eta vs tors. theta energy: -14.815
Dist. restrs. and SS energy: 4.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 24
Temperature: 1.250000
Total energy: -164.219383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.219383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.620494 (E_RNA)
where:
Base-Base interactions energy: -119.632
where: short stacking energy: -52.135
Base-Backbone interact. energy: -0.602
local terms energy: -56.386410
where:
bonds (distance) C4'-P energy: -13.626
bonds (distance) P-C4' energy: -17.654
flat angles C4'-P-C4' energy: -13.971
flat angles P-C4'-P energy: -4.966
tors. eta vs tors. theta energy: -6.170
Dist. restrs. and SS energy: 12.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 24
Temperature: 1.300000
Total energy: -167.298236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.298236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.700525 (E_RNA)
where:
Base-Base interactions energy: -108.359
where: short stacking energy: -43.345
Base-Backbone interact. energy: -1.222
local terms energy: -62.119008
where:
bonds (distance) C4'-P energy: -14.040
bonds (distance) P-C4' energy: -9.564
flat angles C4'-P-C4' energy: -16.552
flat angles P-C4'-P energy: -14.300
tors. eta vs tors. theta energy: -7.663
Dist. restrs. and SS energy: 4.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 24
Temperature: 1.350000
Total energy: -170.845037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.845037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.060069 (E_RNA)
where:
Base-Base interactions energy: -116.203
where: short stacking energy: -36.467
Base-Backbone interact. energy: -0.160
local terms energy: -57.697335
where:
bonds (distance) C4'-P energy: -16.222
bonds (distance) P-C4' energy: -19.643
flat angles C4'-P-C4' energy: -13.468
flat angles P-C4'-P energy: -8.670
tors. eta vs tors. theta energy: 0.306
Dist. restrs. and SS energy: 3.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 25
Temperature: 0.900000
Total energy: -297.903936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.903936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.492252 (E_RNA)
where:
Base-Base interactions energy: -208.804
where: short stacking energy: -82.842
Base-Backbone interact. energy: -0.090
local terms energy: -92.598298
where:
bonds (distance) C4'-P energy: -18.734
bonds (distance) P-C4' energy: -21.567
flat angles C4'-P-C4' energy: -20.301
flat angles P-C4'-P energy: -11.888
tors. eta vs tors. theta energy: -20.108
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: 2, replica: 6
=====================================
Write number: 25
Temperature: 0.950000
Total energy: -251.060406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.060406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.162928 (E_RNA)
where:
Base-Base interactions energy: -168.524
where: short stacking energy: -69.511
Base-Backbone interact. energy: -0.419
local terms energy: -83.220417
where:
bonds (distance) C4'-P energy: -20.243
bonds (distance) P-C4' energy: -20.150
flat angles C4'-P-C4' energy: -19.414
flat angles P-C4'-P energy: -13.813
tors. eta vs tors. theta energy: -9.600
Dist. restrs. and SS energy: 1.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 25
Temperature: 1.000000
Total energy: -253.407813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.407813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.871583 (E_RNA)
where:
Base-Base interactions energy: -171.223
where: short stacking energy: -65.484
Base-Backbone interact. energy: -1.379
local terms energy: -83.268801
where:
bonds (distance) C4'-P energy: -20.118
bonds (distance) P-C4' energy: -20.186
flat angles C4'-P-C4' energy: -17.818
flat angles P-C4'-P energy: -10.989
tors. eta vs tors. theta energy: -14.158
Dist. restrs. and SS energy: 2.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 25
Temperature: 1.050000
Total energy: -273.002085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.002085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.692217 (E_RNA)
where:
Base-Base interactions energy: -190.914
where: short stacking energy: -66.705
Base-Backbone interact. energy: -1.086
local terms energy: -81.692377
where:
bonds (distance) C4'-P energy: -21.653
bonds (distance) P-C4' energy: -19.330
flat angles C4'-P-C4' energy: -16.734
flat angles P-C4'-P energy: -14.056
tors. eta vs tors. theta energy: -9.920
Dist. restrs. and SS energy: 0.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 25
Temperature: 1.100000
Total energy: -215.836589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.836589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.464919 (E_RNA)
where:
Base-Base interactions energy: -149.613
where: short stacking energy: -60.495
Base-Backbone interact. energy: -0.433
local terms energy: -73.418956
where:
bonds (distance) C4'-P energy: -16.967
bonds (distance) P-C4' energy: -20.201
flat angles C4'-P-C4' energy: -15.096
flat angles P-C4'-P energy: -11.486
tors. eta vs tors. theta energy: -9.669
Dist. restrs. and SS energy: 7.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 25
Temperature: 1.150000
Total energy: -212.015373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.015373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.616591 (E_RNA)
where:
Base-Base interactions energy: -140.964
where: short stacking energy: -47.532
Base-Backbone interact. energy: -0.168
local terms energy: -73.484323
where:
bonds (distance) C4'-P energy: -13.901
bonds (distance) P-C4' energy: -20.517
flat angles C4'-P-C4' energy: -17.878
flat angles P-C4'-P energy: -11.780
tors. eta vs tors. theta energy: -9.408
Dist. restrs. and SS energy: 2.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 25
Temperature: 1.200000
Total energy: -197.436989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.436989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.146477 (E_RNA)
where:
Base-Base interactions energy: -131.685
where: short stacking energy: -50.491
Base-Backbone interact. energy: 0.686
local terms energy: -69.147451
where:
bonds (distance) C4'-P energy: -15.671
bonds (distance) P-C4' energy: -16.390
flat angles C4'-P-C4' energy: -18.369
flat angles P-C4'-P energy: -6.976
tors. eta vs tors. theta energy: -11.742
Dist. restrs. and SS energy: 2.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 25
Temperature: 1.250000
Total energy: -192.261135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.261135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.323804 (E_RNA)
where:
Base-Base interactions energy: -119.962
where: short stacking energy: -44.441
Base-Backbone interact. energy: -0.067
local terms energy: -75.295074
where:
bonds (distance) C4'-P energy: -19.310
bonds (distance) P-C4' energy: -20.708
flat angles C4'-P-C4' energy: -16.306
flat angles P-C4'-P energy: -8.130
tors. eta vs tors. theta energy: -10.842
Dist. restrs. and SS energy: 3.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 25
Temperature: 1.300000
Total energy: -133.297961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.297961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.171757 (E_RNA)
where:
Base-Base interactions energy: -91.475
where: short stacking energy: -35.094
Base-Backbone interact. energy: -1.472
local terms energy: -51.224676
where:
bonds (distance) C4'-P energy: -19.186
bonds (distance) P-C4' energy: -12.838
flat angles C4'-P-C4' energy: -14.494
flat angles P-C4'-P energy: -7.639
tors. eta vs tors. theta energy: 2.933
Dist. restrs. and SS energy: 10.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 25
Temperature: 1.350000
Total energy: -180.077765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.077765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.184299 (E_RNA)
where:
Base-Base interactions energy: -136.333
where: short stacking energy: -51.704
Base-Backbone interact. energy: 0.281
local terms energy: -46.132308
where:
bonds (distance) C4'-P energy: -10.274
bonds (distance) P-C4' energy: -12.923
flat angles C4'-P-C4' energy: -10.951
flat angles P-C4'-P energy: -6.858
tors. eta vs tors. theta energy: -5.127
Dist. restrs. and SS energy: 2.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 26
Temperature: 0.900000
Total energy: -287.443205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.443205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.492529 (E_RNA)
where:
Base-Base interactions energy: -208.462
where: short stacking energy: -80.714
Base-Backbone interact. energy: -0.881
local terms energy: -81.149434
where:
bonds (distance) C4'-P energy: -15.687
bonds (distance) P-C4' energy: -18.104
flat angles C4'-P-C4' energy: -19.906
flat angles P-C4'-P energy: -9.102
tors. eta vs tors. theta energy: -18.350
Dist. restrs. and SS energy: 3.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 26
Temperature: 0.950000
Total energy: -255.137200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.137200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.087244 (E_RNA)
where:
Base-Base interactions energy: -175.698
where: short stacking energy: -71.539
Base-Backbone interact. energy: -0.516
local terms energy: -79.873172
where:
bonds (distance) C4'-P energy: -17.795
bonds (distance) P-C4' energy: -22.462
flat angles C4'-P-C4' energy: -17.071
flat angles P-C4'-P energy: -6.341
tors. eta vs tors. theta energy: -16.205
Dist. restrs. and SS energy: 0.950 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 26
Temperature: 1.000000
Total energy: -288.206013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.206013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.624742 (E_RNA)
where:
Base-Base interactions energy: -204.480
where: short stacking energy: -81.135
Base-Backbone interact. energy: -0.688
local terms energy: -84.456992
where:
bonds (distance) C4'-P energy: -19.513
bonds (distance) P-C4' energy: -18.668
flat angles C4'-P-C4' energy: -18.506
flat angles P-C4'-P energy: -13.143
tors. eta vs tors. theta energy: -14.626
Dist. restrs. and SS energy: 1.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 26
Temperature: 1.050000
Total energy: -233.194326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.194326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.400687 (E_RNA)
where:
Base-Base interactions energy: -159.726
where: short stacking energy: -54.817
Base-Backbone interact. energy: -0.156
local terms energy: -76.518414
where:
bonds (distance) C4'-P energy: -11.030
bonds (distance) P-C4' energy: -18.173
flat angles C4'-P-C4' energy: -21.396
flat angles P-C4'-P energy: -12.764
tors. eta vs tors. theta energy: -13.154
Dist. restrs. and SS energy: 3.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 26
Temperature: 1.100000
Total energy: -231.065242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.065242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.134364 (E_RNA)
where:
Base-Base interactions energy: -156.454
where: short stacking energy: -63.778
Base-Backbone interact. energy: -0.038
local terms energy: -75.642667
where:
bonds (distance) C4'-P energy: -14.840
bonds (distance) P-C4' energy: -15.833
flat angles C4'-P-C4' energy: -18.077
flat angles P-C4'-P energy: -15.078
tors. eta vs tors. theta energy: -11.815
Dist. restrs. and SS energy: 1.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 26
Temperature: 1.150000
Total energy: -196.216304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.216304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.924723 (E_RNA)
where:
Base-Base interactions energy: -130.232
where: short stacking energy: -60.408
Base-Backbone interact. energy: -0.106
local terms energy: -72.586497
where:
bonds (distance) C4'-P energy: -14.330
bonds (distance) P-C4' energy: -18.213
flat angles C4'-P-C4' energy: -16.008
flat angles P-C4'-P energy: -13.255
tors. eta vs tors. theta energy: -10.780
Dist. restrs. and SS energy: 6.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 26
Temperature: 1.200000
Total energy: -233.781357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.781357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.781357 (E_RNA)
where:
Base-Base interactions energy: -165.339
where: short stacking energy: -55.944
Base-Backbone interact. energy: -0.233
local terms energy: -68.209565
where:
bonds (distance) C4'-P energy: -16.697
bonds (distance) P-C4' energy: -12.267
flat angles C4'-P-C4' energy: -14.023
flat angles P-C4'-P energy: -10.476
tors. eta vs tors. theta energy: -14.747
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: 8, replica: 3
=====================================
Write number: 26
Temperature: 1.250000
Total energy: -179.636925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.636925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.884495 (E_RNA)
where:
Base-Base interactions energy: -135.141
where: short stacking energy: -53.576
Base-Backbone interact. energy: -0.917
local terms energy: -46.826859
where:
bonds (distance) C4'-P energy: -13.544
bonds (distance) P-C4' energy: -5.618
flat angles C4'-P-C4' energy: -20.152
flat angles P-C4'-P energy: -0.480
tors. eta vs tors. theta energy: -7.033
Dist. restrs. and SS energy: 3.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 26
Temperature: 1.300000
Total energy: -169.422528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.422528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.923277 (E_RNA)
where:
Base-Base interactions energy: -114.369
where: short stacking energy: -37.570
Base-Backbone interact. energy: -2.832
local terms energy: -53.722722
where:
bonds (distance) C4'-P energy: -15.916
bonds (distance) P-C4' energy: -16.220
flat angles C4'-P-C4' energy: -11.042
flat angles P-C4'-P energy: -13.459
tors. eta vs tors. theta energy: 2.914
Dist. restrs. and SS energy: 1.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 26
Temperature: 1.350000
Total energy: -116.800439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -116.800439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -131.808974 (E_RNA)
where:
Base-Base interactions energy: -81.925
where: short stacking energy: -32.421
Base-Backbone interact. energy: -0.970
local terms energy: -48.913625
where:
bonds (distance) C4'-P energy: -18.267
bonds (distance) P-C4' energy: -13.656
flat angles C4'-P-C4' energy: -18.533
flat angles P-C4'-P energy: 0.884
tors. eta vs tors. theta energy: 0.658
Dist. restrs. and SS energy: 15.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 27
Temperature: 0.900000
Total energy: -288.457996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.457996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.874489 (E_RNA)
where:
Base-Base interactions energy: -211.537
where: short stacking energy: -81.233
Base-Backbone interact. energy: 0.677
local terms energy: -82.014676
where:
bonds (distance) C4'-P energy: -15.535
bonds (distance) P-C4' energy: -19.013
flat angles C4'-P-C4' energy: -21.383
flat angles P-C4'-P energy: -9.171
tors. eta vs tors. theta energy: -16.912
Dist. restrs. and SS energy: 4.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 27
Temperature: 0.950000
Total energy: -289.335867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.335867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.328026 (E_RNA)
where:
Base-Base interactions energy: -200.249
where: short stacking energy: -75.613
Base-Backbone interact. energy: -0.342
local terms energy: -90.736462
where:
bonds (distance) C4'-P energy: -18.930
bonds (distance) P-C4' energy: -21.078
flat angles C4'-P-C4' energy: -19.909
flat angles P-C4'-P energy: -15.531
tors. eta vs tors. theta energy: -15.289
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: 3, replica: 6
=====================================
Write number: 27
Temperature: 1.000000
Total energy: -246.279468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.279468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.573098 (E_RNA)
where:
Base-Base interactions energy: -172.578
where: short stacking energy: -72.493
Base-Backbone interact. energy: -0.323
local terms energy: -74.672275
where:
bonds (distance) C4'-P energy: -15.490
bonds (distance) P-C4' energy: -11.272
flat angles C4'-P-C4' energy: -19.504
flat angles P-C4'-P energy: -13.405
tors. eta vs tors. theta energy: -15.002
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: 4, replica: 2
=====================================
Write number: 27
Temperature: 1.050000
Total energy: -246.948116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.948116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.116696 (E_RNA)
where:
Base-Base interactions energy: -177.390
where: short stacking energy: -62.728
Base-Backbone interact. energy: -0.336
local terms energy: -71.390797
where:
bonds (distance) C4'-P energy: -16.536
bonds (distance) P-C4' energy: -20.549
flat angles C4'-P-C4' energy: -18.683
flat angles P-C4'-P energy: -3.963
tors. eta vs tors. theta energy: -11.660
Dist. restrs. and SS energy: 2.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 27
Temperature: 1.100000
Total energy: -235.937944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.937944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.529304 (E_RNA)
where:
Base-Base interactions energy: -154.720
where: short stacking energy: -61.489
Base-Backbone interact. energy: -0.148
local terms energy: -81.661151
where:
bonds (distance) C4'-P energy: -20.230
bonds (distance) P-C4' energy: -17.885
flat angles C4'-P-C4' energy: -19.463
flat angles P-C4'-P energy: -10.504
tors. eta vs tors. theta energy: -13.579
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: 27
Temperature: 1.150000
Total energy: -231.909673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.909673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.539949 (E_RNA)
where:
Base-Base interactions energy: -170.533
where: short stacking energy: -67.185
Base-Backbone interact. energy: 0.682
local terms energy: -62.689377
where:
bonds (distance) C4'-P energy: -13.944
bonds (distance) P-C4' energy: -12.714
flat angles C4'-P-C4' energy: -16.810
flat angles P-C4'-P energy: -11.154
tors. eta vs tors. theta energy: -8.067
Dist. restrs. and SS energy: 0.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 27
Temperature: 1.200000
Total energy: -183.613930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.613930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.275021 (E_RNA)
where:
Base-Base interactions energy: -130.359
where: short stacking energy: -48.095
Base-Backbone interact. energy: 5.225
local terms energy: -61.140315
where:
bonds (distance) C4'-P energy: -16.887
bonds (distance) P-C4' energy: -18.206
flat angles C4'-P-C4' energy: -11.620
flat angles P-C4'-P energy: -6.634
tors. eta vs tors. theta energy: -7.794
Dist. restrs. and SS energy: 2.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 27
Temperature: 1.250000
Total energy: -177.759154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.759154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.799406 (E_RNA)
where:
Base-Base interactions energy: -117.548
where: short stacking energy: -45.161
Base-Backbone interact. energy: 1.205
local terms energy: -63.456918
where:
bonds (distance) C4'-P energy: -15.705
bonds (distance) P-C4' energy: -18.805
flat angles C4'-P-C4' energy: -11.724
flat angles P-C4'-P energy: -11.859
tors. eta vs tors. theta energy: -5.365
Dist. restrs. and SS energy: 2.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 27
Temperature: 1.300000
Total energy: -173.384271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.384271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.510080 (E_RNA)
where:
Base-Base interactions energy: -125.381
where: short stacking energy: -51.077
Base-Backbone interact. energy: -0.992
local terms energy: -57.137835
where:
bonds (distance) C4'-P energy: -11.547
bonds (distance) P-C4' energy: -19.241
flat angles C4'-P-C4' energy: -14.700
flat angles P-C4'-P energy: -2.458
tors. eta vs tors. theta energy: -9.192
Dist. restrs. and SS energy: 10.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 27
Temperature: 1.350000
Total energy: -143.031076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.031076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.611892 (E_RNA)
where:
Base-Base interactions energy: -96.585
where: short stacking energy: -38.682
Base-Backbone interact. energy: -0.066
local terms energy: -56.960542
where:
bonds (distance) C4'-P energy: -12.338
bonds (distance) P-C4' energy: -22.495
flat angles C4'-P-C4' energy: -15.082
flat angles P-C4'-P energy: -7.694
tors. eta vs tors. theta energy: 0.649
Dist. restrs. and SS energy: 10.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 28
Temperature: 0.900000
Total energy: -290.493778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.493778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.750652 (E_RNA)
where:
Base-Base interactions energy: -203.227
where: short stacking energy: -83.534
Base-Backbone interact. energy: -0.755
local terms energy: -86.768451
where:
bonds (distance) C4'-P energy: -19.977
bonds (distance) P-C4' energy: -17.692
flat angles C4'-P-C4' energy: -17.992
flat angles P-C4'-P energy: -13.666
tors. eta vs tors. theta energy: -17.441
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: 8
=====================================
Write number: 28
Temperature: 0.950000
Total energy: -289.921702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.921702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.716408 (E_RNA)
where:
Base-Base interactions energy: -200.925
where: short stacking energy: -76.112
Base-Backbone interact. energy: -0.732
local terms energy: -91.059315
where:
bonds (distance) C4'-P energy: -21.656
bonds (distance) P-C4' energy: -21.259
flat angles C4'-P-C4' energy: -15.779
flat angles P-C4'-P energy: -10.035
tors. eta vs tors. theta energy: -22.330
Dist. restrs. and SS energy: 2.795 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 28
Temperature: 1.000000
Total energy: -257.387315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.387315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.594417 (E_RNA)
where:
Base-Base interactions energy: -172.203
where: short stacking energy: -64.729
Base-Backbone interact. energy: -0.537
local terms energy: -88.854172
where:
bonds (distance) C4'-P energy: -22.973
bonds (distance) P-C4' energy: -22.591
flat angles C4'-P-C4' energy: -16.843
flat angles P-C4'-P energy: -13.540
tors. eta vs tors. theta energy: -12.907
Dist. restrs. and SS energy: 4.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 28
Temperature: 1.050000
Total energy: -246.325119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.325119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.565102 (E_RNA)
where:
Base-Base interactions energy: -165.294
where: short stacking energy: -64.852
Base-Backbone interact. energy: -0.394
local terms energy: -81.877155
where:
bonds (distance) C4'-P energy: -22.585
bonds (distance) P-C4' energy: -20.774
flat angles C4'-P-C4' energy: -18.791
flat angles P-C4'-P energy: -9.061
tors. eta vs tors. theta energy: -10.667
Dist. restrs. and SS energy: 1.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 28
Temperature: 1.100000
Total energy: -238.377947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.377947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.760338 (E_RNA)
where:
Base-Base interactions energy: -160.670
where: short stacking energy: -62.611
Base-Backbone interact. energy: 0.345
local terms energy: -78.435096
where:
bonds (distance) C4'-P energy: -19.765
bonds (distance) P-C4' energy: -17.286
flat angles C4'-P-C4' energy: -15.476
flat angles P-C4'-P energy: -12.035
tors. eta vs tors. theta energy: -13.873
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: 10
=====================================
Write number: 28
Temperature: 1.150000
Total energy: -239.660144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.660144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.130039 (E_RNA)
where:
Base-Base interactions energy: -155.904
where: short stacking energy: -78.240
Base-Backbone interact. energy: -0.278
local terms energy: -86.948567
where:
bonds (distance) C4'-P energy: -13.999
bonds (distance) P-C4' energy: -21.467
flat angles C4'-P-C4' energy: -20.226
flat angles P-C4'-P energy: -12.782
tors. eta vs tors. theta energy: -18.474
Dist. restrs. and SS energy: 3.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 28
Temperature: 1.200000
Total energy: -206.475321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.475321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.611771 (E_RNA)
where:
Base-Base interactions energy: -140.532
where: short stacking energy: -45.009
Base-Backbone interact. energy: -0.368
local terms energy: -66.711754
where:
bonds (distance) C4'-P energy: -13.136
bonds (distance) P-C4' energy: -23.195
flat angles C4'-P-C4' energy: -16.857
flat angles P-C4'-P energy: -7.554
tors. eta vs tors. theta energy: -5.969
Dist. restrs. and SS energy: 1.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 28
Temperature: 1.250000
Total energy: -175.890771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.890771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.938454 (E_RNA)
where:
Base-Base interactions energy: -116.065
where: short stacking energy: -39.461
Base-Backbone interact. energy: -0.740
local terms energy: -60.133510
where:
bonds (distance) C4'-P energy: -19.740
bonds (distance) P-C4' energy: -18.371
flat angles C4'-P-C4' energy: -10.902
flat angles P-C4'-P energy: -11.389
tors. eta vs tors. theta energy: 0.269
Dist. restrs. and SS energy: 1.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 28
Temperature: 1.300000
Total energy: -198.181461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.181461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.415072 (E_RNA)
where:
Base-Base interactions energy: -123.911
where: short stacking energy: -57.297
Base-Backbone interact. energy: -0.467
local terms energy: -80.036485
where:
bonds (distance) C4'-P energy: -18.489
bonds (distance) P-C4' energy: -18.284
flat angles C4'-P-C4' energy: -16.372
flat angles P-C4'-P energy: -10.248
tors. eta vs tors. theta energy: -16.643
Dist. restrs. and SS energy: 6.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 28
Temperature: 1.350000
Total energy: -152.435606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.435606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.854085 (E_RNA)
where:
Base-Base interactions energy: -109.689
where: short stacking energy: -57.188
Base-Backbone interact. energy: -1.297
local terms energy: -54.868162
where:
bonds (distance) C4'-P energy: -10.698
bonds (distance) P-C4' energy: -12.096
flat angles C4'-P-C4' energy: -9.834
flat angles P-C4'-P energy: -11.687
tors. eta vs tors. theta energy: -10.554
Dist. restrs. and SS energy: 13.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 29
Temperature: 0.900000
Total energy: -283.813904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.813904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.423751 (E_RNA)
where:
Base-Base interactions energy: -206.659
where: short stacking energy: -80.336
Base-Backbone interact. energy: -0.506
local terms energy: -77.258985
where:
bonds (distance) C4'-P energy: -15.989
bonds (distance) P-C4' energy: -21.011
flat angles C4'-P-C4' energy: -14.296
flat angles P-C4'-P energy: -9.973
tors. eta vs tors. theta energy: -15.989
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: 2, replica: 8
=====================================
Write number: 29
Temperature: 0.950000
Total energy: -281.163502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.163502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.466589 (E_RNA)
where:
Base-Base interactions energy: -201.802
where: short stacking energy: -86.485
Base-Backbone interact. energy: -0.340
local terms energy: -85.324537
where:
bonds (distance) C4'-P energy: -17.819
bonds (distance) P-C4' energy: -17.048
flat angles C4'-P-C4' energy: -21.885
flat angles P-C4'-P energy: -7.130
tors. eta vs tors. theta energy: -21.442
Dist. restrs. and SS energy: 6.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 29
Temperature: 1.000000
Total energy: -241.380119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.380119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.864914 (E_RNA)
where:
Base-Base interactions energy: -163.325
where: short stacking energy: -70.352
Base-Backbone interact. energy: -2.022
local terms energy: -77.517514
where:
bonds (distance) C4'-P energy: -13.932
bonds (distance) P-C4' energy: -19.663
flat angles C4'-P-C4' energy: -19.193
flat angles P-C4'-P energy: -12.001
tors. eta vs tors. theta energy: -12.728
Dist. restrs. and SS energy: 1.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 29
Temperature: 1.050000
Total energy: -247.570560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.570560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.743465 (E_RNA)
where:
Base-Base interactions energy: -169.859
where: short stacking energy: -59.590
Base-Backbone interact. energy: -0.357
local terms energy: -77.528138
where:
bonds (distance) C4'-P energy: -17.133
bonds (distance) P-C4' energy: -20.221
flat angles C4'-P-C4' energy: -16.436
flat angles P-C4'-P energy: -9.749
tors. eta vs tors. theta energy: -13.989
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: 6
=====================================
Write number: 29
Temperature: 1.100000
Total energy: -258.804850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.804850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.239833 (E_RNA)
where:
Base-Base interactions energy: -182.902
where: short stacking energy: -75.344
Base-Backbone interact. energy: -0.161
local terms energy: -76.177281
where:
bonds (distance) C4'-P energy: -16.699
bonds (distance) P-C4' energy: -14.159
flat angles C4'-P-C4' energy: -17.338
flat angles P-C4'-P energy: -16.392
tors. eta vs tors. theta energy: -11.589
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 29
Temperature: 1.150000
Total energy: -251.230938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.230938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.360106 (E_RNA)
where:
Base-Base interactions energy: -173.426
where: short stacking energy: -75.705
Base-Backbone interact. energy: -0.145
local terms energy: -79.788871
where:
bonds (distance) C4'-P energy: -16.732
bonds (distance) P-C4' energy: -19.234
flat angles C4'-P-C4' energy: -20.397
flat angles P-C4'-P energy: -7.420
tors. eta vs tors. theta energy: -16.006
Dist. restrs. and SS energy: 2.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 29
Temperature: 1.200000
Total energy: -206.448822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.448822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.297607 (E_RNA)
where:
Base-Base interactions energy: -150.199
where: short stacking energy: -49.259
Base-Backbone interact. energy: -0.210
local terms energy: -56.888188
where:
bonds (distance) C4'-P energy: -8.859
bonds (distance) P-C4' energy: -10.142
flat angles C4'-P-C4' energy: -17.792
flat angles P-C4'-P energy: -12.769
tors. eta vs tors. theta energy: -7.326
Dist. restrs. and SS energy: 0.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 29
Temperature: 1.250000
Total energy: -198.204452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.204452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.069751 (E_RNA)
where:
Base-Base interactions energy: -142.289
where: short stacking energy: -60.514
Base-Backbone interact. energy: 1.623
local terms energy: -59.403485
where:
bonds (distance) C4'-P energy: -6.462
bonds (distance) P-C4' energy: -14.611
flat angles C4'-P-C4' energy: -17.780
flat angles P-C4'-P energy: -12.787
tors. eta vs tors. theta energy: -7.764
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: 9, replica: 5
=====================================
Write number: 29
Temperature: 1.300000
Total energy: -183.037483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.037483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.709312 (E_RNA)
where:
Base-Base interactions energy: -124.809
where: short stacking energy: -45.196
Base-Backbone interact. energy: 0.920
local terms energy: -61.820264
where:
bonds (distance) C4'-P energy: -17.860
bonds (distance) P-C4' energy: -17.629
flat angles C4'-P-C4' energy: -13.919
flat angles P-C4'-P energy: -8.659
tors. eta vs tors. theta energy: -3.752
Dist. restrs. and SS energy: 2.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 29
Temperature: 1.350000
Total energy: -132.592585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.592585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.193053 (E_RNA)
where:
Base-Base interactions energy: -103.836
where: short stacking energy: -39.714
Base-Backbone interact. energy: -0.618
local terms energy: -41.739173
where:
bonds (distance) C4'-P energy: -12.126
bonds (distance) P-C4' energy: -14.455
flat angles C4'-P-C4' energy: -11.273
flat angles P-C4'-P energy: -7.335
tors. eta vs tors. theta energy: 3.450
Dist. restrs. and SS energy: 13.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 30
Temperature: 0.900000
Total energy: -294.640615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.640615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.420330 (E_RNA)
where:
Base-Base interactions energy: -213.394
where: short stacking energy: -87.470
Base-Backbone interact. energy: 1.257
local terms energy: -83.283242
where:
bonds (distance) C4'-P energy: -18.098
bonds (distance) P-C4' energy: -17.120
flat angles C4'-P-C4' energy: -19.398
flat angles P-C4'-P energy: -14.521
tors. eta vs tors. theta energy: -14.147
Dist. restrs. and SS energy: 0.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 30
Temperature: 0.950000
Total energy: -278.774544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.774544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.320179 (E_RNA)
where:
Base-Base interactions energy: -191.145
where: short stacking energy: -71.513
Base-Backbone interact. energy: -0.232
local terms energy: -90.943168
where:
bonds (distance) C4'-P energy: -19.555
bonds (distance) P-C4' energy: -23.684
flat angles C4'-P-C4' energy: -17.982
flat angles P-C4'-P energy: -13.496
tors. eta vs tors. theta energy: -16.226
Dist. restrs. and SS energy: 3.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 30
Temperature: 1.000000
Total energy: -254.966697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.966697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.129088 (E_RNA)
where:
Base-Base interactions energy: -183.610
where: short stacking energy: -73.727
Base-Backbone interact. energy: -0.647
local terms energy: -70.872159
where:
bonds (distance) C4'-P energy: -14.358
bonds (distance) P-C4' energy: -19.698
flat angles C4'-P-C4' energy: -6.412
flat angles P-C4'-P energy: -15.160
tors. eta vs tors. theta energy: -15.244
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: 2
=====================================
Write number: 30
Temperature: 1.050000
Total energy: -232.473908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.473908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.950048 (E_RNA)
where:
Base-Base interactions energy: -158.351
where: short stacking energy: -59.760
Base-Backbone interact. energy: -0.679
local terms energy: -75.920072
where:
bonds (distance) C4'-P energy: -17.195
bonds (distance) P-C4' energy: -17.616
flat angles C4'-P-C4' energy: -18.607
flat angles P-C4'-P energy: -8.705
tors. eta vs tors. theta energy: -13.798
Dist. restrs. and SS energy: 2.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 30
Temperature: 1.100000
Total energy: -246.644510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.644510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.160890 (E_RNA)
where:
Base-Base interactions energy: -170.191
where: short stacking energy: -71.898
Base-Backbone interact. energy: -0.280
local terms energy: -76.690011
where:
bonds (distance) C4'-P energy: -14.698
bonds (distance) P-C4' energy: -19.936
flat angles C4'-P-C4' energy: -18.719
flat angles P-C4'-P energy: -11.592
tors. eta vs tors. theta energy: -11.745
Dist. restrs. and SS energy: 0.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 30
Temperature: 1.150000
Total energy: -249.984986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.984986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.254526 (E_RNA)
where:
Base-Base interactions energy: -179.255
where: short stacking energy: -69.809
Base-Backbone interact. energy: 0.198
local terms energy: -71.197921
where:
bonds (distance) C4'-P energy: -9.579
bonds (distance) P-C4' energy: -19.335
flat angles C4'-P-C4' energy: -16.559
flat angles P-C4'-P energy: -12.487
tors. eta vs tors. theta energy: -13.237
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 30
Temperature: 1.200000
Total energy: -210.707015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.707015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.793177 (E_RNA)
where:
Base-Base interactions energy: -149.426
where: short stacking energy: -58.240
Base-Backbone interact. energy: -1.370
local terms energy: -61.996302
where:
bonds (distance) C4'-P energy: -11.292
bonds (distance) P-C4' energy: -16.637
flat angles C4'-P-C4' energy: -18.391
flat angles P-C4'-P energy: -11.519
tors. eta vs tors. theta energy: -4.157
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: 8, replica: 1
=====================================
Write number: 30
Temperature: 1.250000
Total energy: -216.556253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.556253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.598258 (E_RNA)
where:
Base-Base interactions energy: -155.973
where: short stacking energy: -57.550
Base-Backbone interact. energy: -0.623
local terms energy: -61.002099
where:
bonds (distance) C4'-P energy: -14.421
bonds (distance) P-C4' energy: -13.621
flat angles C4'-P-C4' energy: -18.123
flat angles P-C4'-P energy: -9.881
tors. eta vs tors. theta energy: -4.956
Dist. restrs. and SS energy: 1.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 30
Temperature: 1.300000
Total energy: -159.750127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.750127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.626902 (E_RNA)
where:
Base-Base interactions energy: -112.016
where: short stacking energy: -42.628
Base-Backbone interact. energy: -0.674
local terms energy: -57.937311
where:
bonds (distance) C4'-P energy: -10.740
bonds (distance) P-C4' energy: -14.012
flat angles C4'-P-C4' energy: -16.267
flat angles P-C4'-P energy: -11.117
tors. eta vs tors. theta energy: -5.801
Dist. restrs. and SS energy: 10.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 30
Temperature: 1.350000
Total energy: -186.047775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.047775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.032478 (E_RNA)
where:
Base-Base interactions energy: -127.895
where: short stacking energy: -40.644
Base-Backbone interact. energy: 0.344
local terms energy: -60.480940
where:
bonds (distance) C4'-P energy: -16.702
bonds (distance) P-C4' energy: -18.791
flat angles C4'-P-C4' energy: -11.376
flat angles P-C4'-P energy: -10.505
tors. eta vs tors. theta energy: -3.107
Dist. restrs. and SS energy: 1.985 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 31
Temperature: 0.900000
Total energy: -281.898738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.898738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.786832 (E_RNA)
where:
Base-Base interactions energy: -203.153
where: short stacking energy: -78.744
Base-Backbone interact. energy: -0.734
local terms energy: -78.899082
where:
bonds (distance) C4'-P energy: -16.266
bonds (distance) P-C4' energy: -19.577
flat angles C4'-P-C4' energy: -17.060
flat angles P-C4'-P energy: -11.010
tors. eta vs tors. theta energy: -14.985
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: 2, replica: 8
=====================================
Write number: 31
Temperature: 0.950000
Total energy: -280.469037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.469037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.845773 (E_RNA)
where:
Base-Base interactions energy: -194.948
where: short stacking energy: -80.586
Base-Backbone interact. energy: -0.089
local terms energy: -89.808423
where:
bonds (distance) C4'-P energy: -17.937
bonds (distance) P-C4' energy: -17.306
flat angles C4'-P-C4' energy: -22.516
flat angles P-C4'-P energy: -10.833
tors. eta vs tors. theta energy: -21.215
Dist. restrs. and SS energy: 4.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 31
Temperature: 1.000000
Total energy: -262.028219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.028219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.051639 (E_RNA)
where:
Base-Base interactions energy: -178.967
where: short stacking energy: -64.164
Base-Backbone interact. energy: -0.556
local terms energy: -82.528849
where:
bonds (distance) C4'-P energy: -19.860
bonds (distance) P-C4' energy: -17.501
flat angles C4'-P-C4' energy: -17.991
flat angles P-C4'-P energy: -12.843
tors. eta vs tors. theta energy: -14.334
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: 31
Temperature: 1.050000
Total energy: -248.604031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.604031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.280655 (E_RNA)
where:
Base-Base interactions energy: -177.957
where: short stacking energy: -75.208
Base-Backbone interact. energy: -0.530
local terms energy: -70.793677
where:
bonds (distance) C4'-P energy: -13.129
bonds (distance) P-C4' energy: -10.011
flat angles C4'-P-C4' energy: -21.544
flat angles P-C4'-P energy: -11.251
tors. eta vs tors. theta energy: -14.859
Dist. restrs. and SS energy: 0.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 31
Temperature: 1.100000
Total energy: -229.909115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.909115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.832111 (E_RNA)
where:
Base-Base interactions energy: -162.919
where: short stacking energy: -57.814
Base-Backbone interact. energy: -0.051
local terms energy: -68.862395
where:
bonds (distance) C4'-P energy: -12.938
bonds (distance) P-C4' energy: -18.348
flat angles C4'-P-C4' energy: -15.499
flat angles P-C4'-P energy: -9.640
tors. eta vs tors. theta energy: -12.437
Dist. restrs. and SS energy: 1.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 31
Temperature: 1.150000
Total energy: -253.071095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.071095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.631822 (E_RNA)
where:
Base-Base interactions energy: -170.088
where: short stacking energy: -72.369
Base-Backbone interact. energy: -0.083
local terms energy: -83.460426
where:
bonds (distance) C4'-P energy: -13.558
bonds (distance) P-C4' energy: -20.421
flat angles C4'-P-C4' energy: -21.063
flat angles P-C4'-P energy: -13.362
tors. eta vs tors. theta energy: -15.056
Dist. restrs. and SS energy: 0.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 31
Temperature: 1.200000
Total energy: -228.242876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.242876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.017282 (E_RNA)
where:
Base-Base interactions energy: -165.636
where: short stacking energy: -64.023
Base-Backbone interact. energy: 1.065
local terms energy: -65.446390
where:
bonds (distance) C4'-P energy: -13.916
bonds (distance) P-C4' energy: -20.081
flat angles C4'-P-C4' energy: -13.038
flat angles P-C4'-P energy: -12.147
tors. eta vs tors. theta energy: -6.264
Dist. restrs. and SS energy: 1.774 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 31
Temperature: 1.250000
Total energy: -209.076210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.076210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.907055 (E_RNA)
where:
Base-Base interactions energy: -150.457
where: short stacking energy: -53.240
Base-Backbone interact. energy: 0.819
local terms energy: -60.268575
where:
bonds (distance) C4'-P energy: -18.383
bonds (distance) P-C4' energy: -13.013
flat angles C4'-P-C4' energy: -11.506
flat angles P-C4'-P energy: -11.692
tors. eta vs tors. theta energy: -5.675
Dist. restrs. and SS energy: 0.831 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 31
Temperature: 1.300000
Total energy: -143.386752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.386752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.447036 (E_RNA)
where:
Base-Base interactions energy: -95.450
where: short stacking energy: -31.520
Base-Backbone interact. energy: -0.615
local terms energy: -59.382734
where:
bonds (distance) C4'-P energy: -16.653
bonds (distance) P-C4' energy: -17.952
flat angles C4'-P-C4' energy: -11.789
flat angles P-C4'-P energy: -13.301
tors. eta vs tors. theta energy: 0.312
Dist. restrs. and SS energy: 12.060 (S_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: 31
Temperature: 1.350000
Total energy: -195.916212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.916212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.479163 (E_RNA)
where:
Base-Base interactions energy: -135.808
where: short stacking energy: -48.444
Base-Backbone interact. energy: -1.929
local terms energy: -62.742712
where:
bonds (distance) C4'-P energy: -19.426
bonds (distance) P-C4' energy: -17.440
flat angles C4'-P-C4' energy: -15.667
flat angles P-C4'-P energy: -6.403
tors. eta vs tors. theta energy: -3.806
Dist. restrs. and SS energy: 4.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 32
Temperature: 0.900000
Total energy: -275.063703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.063703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.605789 (E_RNA)
where:
Base-Base interactions energy: -187.202
where: short stacking energy: -66.968
Base-Backbone interact. energy: 0.408
local terms energy: -89.812377
where:
bonds (distance) C4'-P energy: -18.075
bonds (distance) P-C4' energy: -16.871
flat angles C4'-P-C4' energy: -18.967
flat angles P-C4'-P energy: -12.500
tors. eta vs tors. theta energy: -23.398
Dist. restrs. and SS energy: 1.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 32
Temperature: 0.950000
Total energy: -269.153135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.153135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.002402 (E_RNA)
where:
Base-Base interactions energy: -190.865
where: short stacking energy: -68.685
Base-Backbone interact. energy: -0.763
local terms energy: -78.374061
where:
bonds (distance) C4'-P energy: -14.103
bonds (distance) P-C4' energy: -21.743
flat angles C4'-P-C4' energy: -10.161
flat angles P-C4'-P energy: -16.826
tors. eta vs tors. theta energy: -15.541
Dist. restrs. and SS energy: 0.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 32
Temperature: 1.000000
Total energy: -275.189833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.189833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.250656 (E_RNA)
where:
Base-Base interactions energy: -190.520
where: short stacking energy: -75.664
Base-Backbone interact. energy: 3.517
local terms energy: -88.247514
where:
bonds (distance) C4'-P energy: -19.175
bonds (distance) P-C4' energy: -21.936
flat angles C4'-P-C4' energy: -16.909
flat angles P-C4'-P energy: -12.456
tors. eta vs tors. theta energy: -17.772
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: 6
=====================================
Write number: 32
Temperature: 1.050000
Total energy: -241.563228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.563228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.037817 (E_RNA)
where:
Base-Base interactions energy: -170.171
where: short stacking energy: -69.792
Base-Backbone interact. energy: -0.169
local terms energy: -71.697466
where:
bonds (distance) C4'-P energy: -17.825
bonds (distance) P-C4' energy: -19.287
flat angles C4'-P-C4' energy: -16.194
flat angles P-C4'-P energy: -6.999
tors. eta vs tors. theta energy: -11.393
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 32
Temperature: 1.100000
Total energy: -264.609891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.609891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.761598 (E_RNA)
where:
Base-Base interactions energy: -185.305
where: short stacking energy: -79.262
Base-Backbone interact. energy: -0.163
local terms energy: -79.293726
where:
bonds (distance) C4'-P energy: -17.208
bonds (distance) P-C4' energy: -15.668
flat angles C4'-P-C4' energy: -18.163
flat angles P-C4'-P energy: -11.526
tors. eta vs tors. theta energy: -16.729
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: 2
=====================================
Write number: 32
Temperature: 1.150000
Total energy: -232.566144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.566144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.697317 (E_RNA)
where:
Base-Base interactions energy: -174.285
where: short stacking energy: -62.545
Base-Backbone interact. energy: -0.207
local terms energy: -61.205782
where:
bonds (distance) C4'-P energy: -17.501
bonds (distance) P-C4' energy: -18.238
flat angles C4'-P-C4' energy: -10.962
flat angles P-C4'-P energy: -5.623
tors. eta vs tors. theta energy: -8.882
Dist. restrs. and SS energy: 3.131 (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: 1
=====================================
Write number: 32
Temperature: 1.200000
Total energy: -224.738872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.738872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.696366 (E_RNA)
where:
Base-Base interactions energy: -160.295
where: short stacking energy: -64.436
Base-Backbone interact. energy: -0.362
local terms energy: -66.039909
where:
bonds (distance) C4'-P energy: -17.401
bonds (distance) P-C4' energy: -14.204
flat angles C4'-P-C4' energy: -17.043
flat angles P-C4'-P energy: -8.071
tors. eta vs tors. theta energy: -9.320
Dist. restrs. and SS energy: 1.957 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 32
Temperature: 1.250000
Total energy: -225.657021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.657021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.763202 (E_RNA)
where:
Base-Base interactions energy: -162.489
where: short stacking energy: -60.404
Base-Backbone interact. energy: -1.164
local terms energy: -64.109785
where:
bonds (distance) C4'-P energy: -18.346
bonds (distance) P-C4' energy: -18.868
flat angles C4'-P-C4' energy: -9.940
flat angles P-C4'-P energy: -14.428
tors. eta vs tors. theta energy: -2.528
Dist. restrs. and SS energy: 2.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 32
Temperature: 1.300000
Total energy: -198.527129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.527129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.854034 (E_RNA)
where:
Base-Base interactions energy: -135.377
where: short stacking energy: -53.108
Base-Backbone interact. energy: -0.914
local terms energy: -65.563315
where:
bonds (distance) C4'-P energy: -12.157
bonds (distance) P-C4' energy: -18.055
flat angles C4'-P-C4' energy: -15.761
flat angles P-C4'-P energy: -11.509
tors. eta vs tors. theta energy: -8.082
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: 10, replica: 9
=====================================
Write number: 32
Temperature: 1.350000
Total energy: -183.826000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.826000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.447027 (E_RNA)
where:
Base-Base interactions energy: -133.761
where: short stacking energy: -49.021
Base-Backbone interact. energy: -1.375
local terms energy: -60.310769
where:
bonds (distance) C4'-P energy: -13.678
bonds (distance) P-C4' energy: -17.735
flat angles C4'-P-C4' energy: -11.087
flat angles P-C4'-P energy: -9.639
tors. eta vs tors. theta energy: -8.171
Dist. restrs. and SS energy: 11.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 33
Temperature: 0.900000
Total energy: -283.622617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.622617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.647941 (E_RNA)
where:
Base-Base interactions energy: -191.457
where: short stacking energy: -71.897
Base-Backbone interact. energy: 0.146
local terms energy: -93.336725
where:
bonds (distance) C4'-P energy: -18.984
bonds (distance) P-C4' energy: -22.163
flat angles C4'-P-C4' energy: -17.137
flat angles P-C4'-P energy: -14.068
tors. eta vs tors. theta energy: -20.985
Dist. restrs. and SS energy: 1.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 33
Temperature: 0.950000
Total energy: -274.131494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.131494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.202653 (E_RNA)
where:
Base-Base interactions energy: -189.855
where: short stacking energy: -75.435
Base-Backbone interact. energy: -1.622
local terms energy: -82.726321
where:
bonds (distance) C4'-P energy: -17.343
bonds (distance) P-C4' energy: -19.802
flat angles C4'-P-C4' energy: -15.877
flat angles P-C4'-P energy: -12.439
tors. eta vs tors. theta energy: -17.266
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 33
Temperature: 1.000000
Total energy: -269.266504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.266504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.128300 (E_RNA)
where:
Base-Base interactions energy: -186.606
where: short stacking energy: -70.373
Base-Backbone interact. energy: 0.076
local terms energy: -83.598656
where:
bonds (distance) C4'-P energy: -15.609
bonds (distance) P-C4' energy: -17.054
flat angles C4'-P-C4' energy: -23.325
flat angles P-C4'-P energy: -11.929
tors. eta vs tors. theta energy: -15.681
Dist. restrs. and SS energy: 0.862 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 33
Temperature: 1.050000
Total energy: -266.556083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.556083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.623025 (E_RNA)
where:
Base-Base interactions energy: -179.535
where: short stacking energy: -72.175
Base-Backbone interact. energy: -0.362
local terms energy: -86.725941
where:
bonds (distance) C4'-P energy: -17.950
bonds (distance) P-C4' energy: -19.690
flat angles C4'-P-C4' energy: -18.474
flat angles P-C4'-P energy: -13.745
tors. eta vs tors. theta energy: -16.867
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: 6
=====================================
Write number: 33
Temperature: 1.100000
Total energy: -233.929497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.929497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.384868 (E_RNA)
where:
Base-Base interactions energy: -165.669
where: short stacking energy: -70.034
Base-Backbone interact. energy: -0.158
local terms energy: -68.557700
where:
bonds (distance) C4'-P energy: -12.936
bonds (distance) P-C4' energy: -17.306
flat angles C4'-P-C4' energy: -12.981
flat angles P-C4'-P energy: -13.349
tors. eta vs tors. theta energy: -11.985
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: 2
=====================================
Write number: 33
Temperature: 1.150000
Total energy: -235.488046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.488046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.560319 (E_RNA)
where:
Base-Base interactions energy: -155.470
where: short stacking energy: -51.402
Base-Backbone interact. energy: -0.173
local terms energy: -81.916971
where:
bonds (distance) C4'-P energy: -19.701
bonds (distance) P-C4' energy: -18.413
flat angles C4'-P-C4' energy: -20.150
flat angles P-C4'-P energy: -10.296
tors. eta vs tors. theta energy: -13.358
Dist. restrs. and SS energy: 2.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 33
Temperature: 1.200000
Total energy: -228.408873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.408873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.976998 (E_RNA)
where:
Base-Base interactions energy: -168.860
where: short stacking energy: -59.257
Base-Backbone interact. energy: 0.695
local terms energy: -61.812401
where:
bonds (distance) C4'-P energy: -15.013
bonds (distance) P-C4' energy: -18.678
flat angles C4'-P-C4' energy: -7.636
flat angles P-C4'-P energy: -8.924
tors. eta vs tors. theta energy: -11.562
Dist. restrs. and SS energy: 1.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 33
Temperature: 1.250000
Total energy: -208.384867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.384867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.509694 (E_RNA)
where:
Base-Base interactions energy: -143.943
where: short stacking energy: -54.514
Base-Backbone interact. energy: -0.439
local terms energy: -65.128251
where:
bonds (distance) C4'-P energy: -17.537
bonds (distance) P-C4' energy: -9.517
flat angles C4'-P-C4' energy: -15.586
flat angles P-C4'-P energy: -12.932
tors. eta vs tors. theta energy: -9.557
Dist. restrs. and SS energy: 1.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 33
Temperature: 1.300000
Total energy: -212.126209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.126209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.187413 (E_RNA)
where:
Base-Base interactions energy: -148.241
where: short stacking energy: -53.984
Base-Backbone interact. energy: 0.803
local terms energy: -65.749843
where:
bonds (distance) C4'-P energy: -16.105
bonds (distance) P-C4' energy: -20.584
flat angles C4'-P-C4' energy: -14.292
flat angles P-C4'-P energy: -9.796
tors. eta vs tors. theta energy: -4.972
Dist. restrs. and SS energy: 1.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 33
Temperature: 1.350000
Total energy: -184.770526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.770526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.135254 (E_RNA)
where:
Base-Base interactions energy: -130.427
where: short stacking energy: -50.072
Base-Backbone interact. energy: -0.588
local terms energy: -69.120437
where:
bonds (distance) C4'-P energy: -18.084
bonds (distance) P-C4' energy: -19.230
flat angles C4'-P-C4' energy: -16.883
flat angles P-C4'-P energy: -9.415
tors. eta vs tors. theta energy: -5.508
Dist. restrs. and SS energy: 15.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 34
Temperature: 0.900000
Total energy: -270.937202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.937202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.059342 (E_RNA)
where:
Base-Base interactions energy: -183.952
where: short stacking energy: -71.747
Base-Backbone interact. energy: -0.131
local terms energy: -89.977067
where:
bonds (distance) C4'-P energy: -23.291
bonds (distance) P-C4' energy: -22.279
flat angles C4'-P-C4' energy: -17.629
flat angles P-C4'-P energy: -8.991
tors. eta vs tors. theta energy: -17.788
Dist. restrs. and SS energy: 3.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 34
Temperature: 0.950000
Total energy: -277.214728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.214728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.339436 (E_RNA)
where:
Base-Base interactions energy: -196.560
where: short stacking energy: -69.094
Base-Backbone interact. energy: 0.388
local terms energy: -81.167130
where:
bonds (distance) C4'-P energy: -15.201
bonds (distance) P-C4' energy: -24.472
flat angles C4'-P-C4' energy: -17.350
flat angles P-C4'-P energy: -10.247
tors. eta vs tors. theta energy: -13.898
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: 10
=====================================
Write number: 34
Temperature: 1.000000
Total energy: -284.920176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.920176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.965850 (E_RNA)
where:
Base-Base interactions energy: -197.900
where: short stacking energy: -82.545
Base-Backbone interact. energy: -0.401
local terms energy: -86.664011
where:
bonds (distance) C4'-P energy: -23.036
bonds (distance) P-C4' energy: -19.107
flat angles C4'-P-C4' energy: -15.846
flat angles P-C4'-P energy: -14.267
tors. eta vs tors. theta energy: -14.408
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: 4, replica: 4
=====================================
Write number: 34
Temperature: 1.050000
Total energy: -255.549699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.549699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.725574 (E_RNA)
where:
Base-Base interactions energy: -176.716
where: short stacking energy: -64.281
Base-Backbone interact. energy: -0.399
local terms energy: -79.610582
where:
bonds (distance) C4'-P energy: -18.539
bonds (distance) P-C4' energy: -18.424
flat angles C4'-P-C4' energy: -17.291
flat angles P-C4'-P energy: -12.065
tors. eta vs tors. theta energy: -13.292
Dist. restrs. and SS energy: 1.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 34
Temperature: 1.100000
Total energy: -242.908239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.908239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.247454 (E_RNA)
where:
Base-Base interactions energy: -164.543
where: short stacking energy: -69.418
Base-Backbone interact. energy: -0.180
local terms energy: -81.524288
where:
bonds (distance) C4'-P energy: -11.683
bonds (distance) P-C4' energy: -15.226
flat angles C4'-P-C4' energy: -19.842
flat angles P-C4'-P energy: -12.804
tors. eta vs tors. theta energy: -21.969
Dist. restrs. and SS energy: 3.339 (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: 6
=====================================
Write number: 34
Temperature: 1.150000
Total energy: -230.061812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.061812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.610183 (E_RNA)
where:
Base-Base interactions energy: -151.218
where: short stacking energy: -59.111
Base-Backbone interact. energy: -3.106
local terms energy: -76.286113
where:
bonds (distance) C4'-P energy: -18.748
bonds (distance) P-C4' energy: -18.195
flat angles C4'-P-C4' energy: -17.963
flat angles P-C4'-P energy: -12.034
tors. eta vs tors. theta energy: -9.346
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: 5
=====================================
Write number: 34
Temperature: 1.200000
Total energy: -215.934210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.934210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.256982 (E_RNA)
where:
Base-Base interactions energy: -148.766
where: short stacking energy: -59.337
Base-Backbone interact. energy: 2.352
local terms energy: -70.843395
where:
bonds (distance) C4'-P energy: -17.135
bonds (distance) P-C4' energy: -19.673
flat angles C4'-P-C4' energy: -16.138
flat angles P-C4'-P energy: -11.067
tors. eta vs tors. theta energy: -6.830
Dist. restrs. and SS energy: 1.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 34
Temperature: 1.250000
Total energy: -226.323598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.323598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.126543 (E_RNA)
where:
Base-Base interactions energy: -160.040
where: short stacking energy: -53.268
Base-Backbone interact. energy: -0.694
local terms energy: -66.392685
where:
bonds (distance) C4'-P energy: -18.626
bonds (distance) P-C4' energy: -20.074
flat angles C4'-P-C4' energy: -13.971
flat angles P-C4'-P energy: -5.755
tors. eta vs tors. theta energy: -7.967
Dist. restrs. and SS energy: 0.803 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 34
Temperature: 1.300000
Total energy: -175.324160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.324160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.342345 (E_RNA)
where:
Base-Base interactions energy: -124.175
where: short stacking energy: -57.404
Base-Backbone interact. energy: -1.000
local terms energy: -64.167182
where:
bonds (distance) C4'-P energy: -13.482
bonds (distance) P-C4' energy: -18.791
flat angles C4'-P-C4' energy: -11.692
flat angles P-C4'-P energy: -11.002
tors. eta vs tors. theta energy: -9.200
Dist. restrs. and SS energy: 14.018 (S_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: 34
Temperature: 1.350000
Total energy: -218.884373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.884373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.601599 (E_RNA)
where:
Base-Base interactions energy: -160.924
where: short stacking energy: -61.429
Base-Backbone interact. energy: -1.241
local terms energy: -59.437475
where:
bonds (distance) C4'-P energy: -13.153
bonds (distance) P-C4' energy: -11.476
flat angles C4'-P-C4' energy: -20.359
flat angles P-C4'-P energy: -4.307
tors. eta vs tors. theta energy: -10.143
Dist. restrs. and SS energy: 2.717 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 35
Temperature: 0.900000
Total energy: -274.036024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.036024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.571189 (E_RNA)
where:
Base-Base interactions energy: -200.337
where: short stacking energy: -82.039
Base-Backbone interact. energy: -0.773
local terms energy: -77.461653
where:
bonds (distance) C4'-P energy: -16.362
bonds (distance) P-C4' energy: -14.056
flat angles C4'-P-C4' energy: -18.532
flat angles P-C4'-P energy: -11.342
tors. eta vs tors. theta energy: -17.169
Dist. restrs. and SS energy: 4.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 35
Temperature: 0.950000
Total energy: -267.774668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.774668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.868704 (E_RNA)
where:
Base-Base interactions energy: -186.873
where: short stacking energy: -61.107
Base-Backbone interact. energy: -0.594
local terms energy: -80.401240
where:
bonds (distance) C4'-P energy: -16.913
bonds (distance) P-C4' energy: -18.050
flat angles C4'-P-C4' energy: -18.230
flat angles P-C4'-P energy: -15.053
tors. eta vs tors. theta energy: -12.156
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 35
Temperature: 1.000000
Total energy: -292.712996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.712996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.742794 (E_RNA)
where:
Base-Base interactions energy: -210.341
where: short stacking energy: -84.108
Base-Backbone interact. energy: -0.833
local terms energy: -81.569185
where:
bonds (distance) C4'-P energy: -11.655
bonds (distance) P-C4' energy: -19.240
flat angles C4'-P-C4' energy: -21.605
flat angles P-C4'-P energy: -12.652
tors. eta vs tors. theta energy: -16.417
Dist. restrs. and SS energy: 0.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 35
Temperature: 1.050000
Total energy: -253.904992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.904992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.269290 (E_RNA)
where:
Base-Base interactions energy: -186.661
where: short stacking energy: -67.430
Base-Backbone interact. energy: 0.684
local terms energy: -69.292263
where:
bonds (distance) C4'-P energy: -16.052
bonds (distance) P-C4' energy: -15.451
flat angles C4'-P-C4' energy: -14.500
flat angles P-C4'-P energy: -13.574
tors. eta vs tors. theta energy: -9.714
Dist. restrs. and SS energy: 1.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 35
Temperature: 1.100000
Total energy: -233.704239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.704239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.977921 (E_RNA)
where:
Base-Base interactions energy: -161.673
where: short stacking energy: -62.210
Base-Backbone interact. energy: -0.600
local terms energy: -75.705195
where:
bonds (distance) C4'-P energy: -12.634
bonds (distance) P-C4' energy: -21.885
flat angles C4'-P-C4' energy: -17.911
flat angles P-C4'-P energy: -10.355
tors. eta vs tors. theta energy: -12.921
Dist. restrs. and SS energy: 4.274 (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: 6
=====================================
Write number: 35
Temperature: 1.150000
Total energy: -241.486566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.486566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.008331 (E_RNA)
where:
Base-Base interactions energy: -166.372
where: short stacking energy: -65.312
Base-Backbone interact. energy: 4.361
local terms energy: -79.997061
where:
bonds (distance) C4'-P energy: -17.624
bonds (distance) P-C4' energy: -17.723
flat angles C4'-P-C4' energy: -19.915
flat angles P-C4'-P energy: -12.990
tors. eta vs tors. theta energy: -11.745
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: 7, replica: 5
=====================================
Write number: 35
Temperature: 1.200000
Total energy: -216.651554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.651554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.338166 (E_RNA)
where:
Base-Base interactions energy: -152.091
where: short stacking energy: -52.814
Base-Backbone interact. energy: 0.499
local terms energy: -65.746451
where:
bonds (distance) C4'-P energy: -13.132
bonds (distance) P-C4' energy: -17.738
flat angles C4'-P-C4' energy: -15.336
flat angles P-C4'-P energy: -12.882
tors. eta vs tors. theta energy: -6.658
Dist. restrs. and SS energy: 0.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 35
Temperature: 1.250000
Total energy: -171.381406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.381406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.178318 (E_RNA)
where:
Base-Base interactions energy: -128.602
where: short stacking energy: -60.171
Base-Backbone interact. energy: -0.638
local terms energy: -53.938711
where:
bonds (distance) C4'-P energy: -14.867
bonds (distance) P-C4' energy: -11.234
flat angles C4'-P-C4' energy: -7.535
flat angles P-C4'-P energy: -9.247
tors. eta vs tors. theta energy: -11.056
Dist. restrs. and SS energy: 11.797 (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: 1
=====================================
Write number: 35
Temperature: 1.300000
Total energy: -226.870552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.870552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.445716 (E_RNA)
where:
Base-Base interactions energy: -160.632
where: short stacking energy: -62.649
Base-Backbone interact. energy: -0.478
local terms energy: -66.335107
where:
bonds (distance) C4'-P energy: -17.030
bonds (distance) P-C4' energy: -12.079
flat angles C4'-P-C4' energy: -17.724
flat angles P-C4'-P energy: -9.031
tors. eta vs tors. theta energy: -10.471
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: 3
=====================================
Write number: 35
Temperature: 1.350000
Total energy: -214.721757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.721757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.210577 (E_RNA)
where:
Base-Base interactions energy: -154.087
where: short stacking energy: -50.237
Base-Backbone interact. energy: -0.322
local terms energy: -60.802491
where:
bonds (distance) C4'-P energy: -17.215
bonds (distance) P-C4' energy: -14.113
flat angles C4'-P-C4' energy: -14.444
flat angles P-C4'-P energy: -10.092
tors. eta vs tors. theta energy: -4.939
Dist. restrs. and SS energy: 0.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 36
Temperature: 0.900000
Total energy: -272.556489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.556489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.306776 (E_RNA)
where:
Base-Base interactions energy: -187.375
where: short stacking energy: -85.040
Base-Backbone interact. energy: -1.556
local terms energy: -86.375765
where:
bonds (distance) C4'-P energy: -20.424
bonds (distance) P-C4' energy: -16.590
flat angles C4'-P-C4' energy: -20.397
flat angles P-C4'-P energy: -10.689
tors. eta vs tors. theta energy: -18.276
Dist. restrs. and SS energy: 2.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 36
Temperature: 0.950000
Total energy: -263.990029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.990029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.092850 (E_RNA)
where:
Base-Base interactions energy: -181.471
where: short stacking energy: -66.777
Base-Backbone interact. energy: 0.876
local terms energy: -83.497377
where:
bonds (distance) C4'-P energy: -20.246
bonds (distance) P-C4' energy: -19.145
flat angles C4'-P-C4' energy: -18.488
flat angles P-C4'-P energy: -12.980
tors. eta vs tors. theta energy: -12.637
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: 10
=====================================
Write number: 36
Temperature: 1.000000
Total energy: -300.255453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.255453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.391632 (E_RNA)
where:
Base-Base interactions energy: -221.407
where: short stacking energy: -81.849
Base-Backbone interact. energy: -0.541
local terms energy: -78.443717
where:
bonds (distance) C4'-P energy: -18.208
bonds (distance) P-C4' energy: -16.541
flat angles C4'-P-C4' energy: -13.302
flat angles P-C4'-P energy: -13.570
tors. eta vs tors. theta energy: -16.821
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: 4
=====================================
Write number: 36
Temperature: 1.050000
Total energy: -282.759081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.759081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.420892 (E_RNA)
where:
Base-Base interactions energy: -194.286
where: short stacking energy: -76.025
Base-Backbone interact. energy: -0.310
local terms energy: -88.824859
where:
bonds (distance) C4'-P energy: -16.932
bonds (distance) P-C4' energy: -19.819
flat angles C4'-P-C4' energy: -20.508
flat angles P-C4'-P energy: -16.010
tors. eta vs tors. theta energy: -15.555
Dist. restrs. and SS energy: 0.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 36
Temperature: 1.100000
Total energy: -221.703028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.703028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.014553 (E_RNA)
where:
Base-Base interactions energy: -157.685
where: short stacking energy: -57.548
Base-Backbone interact. energy: -0.166
local terms energy: -64.162905
where:
bonds (distance) C4'-P energy: -13.672
bonds (distance) P-C4' energy: -14.228
flat angles C4'-P-C4' energy: -17.282
flat angles P-C4'-P energy: -9.943
tors. eta vs tors. theta energy: -9.038
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 36
Temperature: 1.150000
Total energy: -233.823569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.823569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.386120 (E_RNA)
where:
Base-Base interactions energy: -163.070
where: short stacking energy: -68.412
Base-Backbone interact. energy: 1.164
local terms energy: -75.479764
where:
bonds (distance) C4'-P energy: -17.574
bonds (distance) P-C4' energy: -16.713
flat angles C4'-P-C4' energy: -13.752
flat angles P-C4'-P energy: -17.305
tors. eta vs tors. theta energy: -10.136
Dist. restrs. and SS energy: 3.563 (S_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: 36
Temperature: 1.200000
Total energy: -173.822994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.822994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.583499 (E_RNA)
where:
Base-Base interactions energy: -117.217
where: short stacking energy: -46.199
Base-Backbone interact. energy: -0.742
local terms energy: -63.624129
where:
bonds (distance) C4'-P energy: -19.040
bonds (distance) P-C4' energy: -19.204
flat angles C4'-P-C4' energy: -12.975
flat angles P-C4'-P energy: -6.720
tors. eta vs tors. theta energy: -5.685
Dist. restrs. and SS energy: 7.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 36
Temperature: 1.250000
Total energy: -198.375359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.375359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.152439 (E_RNA)
where:
Base-Base interactions energy: -136.965
where: short stacking energy: -51.167
Base-Backbone interact. energy: -0.928
local terms energy: -64.259144
where:
bonds (distance) C4'-P energy: -13.688
bonds (distance) P-C4' energy: -17.203
flat angles C4'-P-C4' energy: -14.733
flat angles P-C4'-P energy: -11.717
tors. eta vs tors. theta energy: -6.918
Dist. restrs. and SS energy: 3.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 36
Temperature: 1.300000
Total energy: -206.675607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.675607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.431243 (E_RNA)
where:
Base-Base interactions energy: -154.331
where: short stacking energy: -52.480
Base-Backbone interact. energy: -0.119
local terms energy: -53.981544
where:
bonds (distance) C4'-P energy: -14.024
bonds (distance) P-C4' energy: -11.644
flat angles C4'-P-C4' energy: -13.548
flat angles P-C4'-P energy: -3.816
tors. eta vs tors. theta energy: -10.950
Dist. restrs. and SS energy: 1.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 36
Temperature: 1.350000
Total energy: -221.858631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.858631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.430858 (E_RNA)
where:
Base-Base interactions energy: -158.455
where: short stacking energy: -58.965
Base-Backbone interact. energy: -0.229
local terms energy: -63.746710
where:
bonds (distance) C4'-P energy: -17.243
bonds (distance) P-C4' energy: -10.155
flat angles C4'-P-C4' energy: -18.098
flat angles P-C4'-P energy: -9.809
tors. eta vs tors. theta energy: -8.442
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: 1, replica: 8
=====================================
Write number: 37
Temperature: 0.900000
Total energy: -293.694038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.694038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.824359 (E_RNA)
where:
Base-Base interactions energy: -208.366
where: short stacking energy: -85.591
Base-Backbone interact. energy: -0.159
local terms energy: -88.299788
where:
bonds (distance) C4'-P energy: -21.015
bonds (distance) P-C4' energy: -16.964
flat angles C4'-P-C4' energy: -19.235
flat angles P-C4'-P energy: -11.558
tors. eta vs tors. theta energy: -19.528
Dist. restrs. and SS energy: 3.130 (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: 10
=====================================
Write number: 37
Temperature: 0.950000
Total energy: -301.281899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.281899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.324692 (E_RNA)
where:
Base-Base interactions energy: -217.596
where: short stacking energy: -87.619
Base-Backbone interact. energy: -0.789
local terms energy: -82.939766
where:
bonds (distance) C4'-P energy: -15.239
bonds (distance) P-C4' energy: -16.276
flat angles C4'-P-C4' energy: -19.232
flat angles P-C4'-P energy: -16.134
tors. eta vs tors. theta energy: -16.058
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: 7
=====================================
Write number: 37
Temperature: 1.000000
Total energy: -270.638902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.638902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.682320 (E_RNA)
where:
Base-Base interactions energy: -187.164
where: short stacking energy: -74.469
Base-Backbone interact. energy: -0.799
local terms energy: -82.719344
where:
bonds (distance) C4'-P energy: -19.579
bonds (distance) P-C4' energy: -20.473
flat angles C4'-P-C4' energy: -20.652
flat angles P-C4'-P energy: -6.056
tors. eta vs tors. theta energy: -15.960
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: 4, replica: 4
=====================================
Write number: 37
Temperature: 1.050000
Total energy: -279.588050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.588050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.349382 (E_RNA)
where:
Base-Base interactions energy: -195.944
where: short stacking energy: -76.336
Base-Backbone interact. energy: -0.151
local terms energy: -84.253692
where:
bonds (distance) C4'-P energy: -16.314
bonds (distance) P-C4' energy: -23.198
flat angles C4'-P-C4' energy: -19.106
flat angles P-C4'-P energy: -11.537
tors. eta vs tors. theta energy: -14.100
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: 5, replica: 6
=====================================
Write number: 37
Temperature: 1.100000
Total energy: -227.809318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.809318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.258694 (E_RNA)
where:
Base-Base interactions energy: -156.163
where: short stacking energy: -58.436
Base-Backbone interact. energy: 0.032
local terms energy: -73.128027
where:
bonds (distance) C4'-P energy: -13.977
bonds (distance) P-C4' energy: -21.397
flat angles C4'-P-C4' energy: -17.741
flat angles P-C4'-P energy: -11.721
tors. eta vs tors. theta energy: -8.291
Dist. restrs. and SS energy: 1.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 37
Temperature: 1.150000
Total energy: -228.830890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.830890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.924061 (E_RNA)
where:
Base-Base interactions energy: -154.539
where: short stacking energy: -62.483
Base-Backbone interact. energy: -0.073
local terms energy: -80.311768
where:
bonds (distance) C4'-P energy: -15.687
bonds (distance) P-C4' energy: -20.563
flat angles C4'-P-C4' energy: -17.363
flat angles P-C4'-P energy: -14.354
tors. eta vs tors. theta energy: -12.345
Dist. restrs. and SS energy: 6.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 37
Temperature: 1.200000
Total energy: -186.968009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.968009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.942174 (E_RNA)
where:
Base-Base interactions energy: -139.253
where: short stacking energy: -55.481
Base-Backbone interact. energy: -0.481
local terms energy: -58.207851
where:
bonds (distance) C4'-P energy: -16.849
bonds (distance) P-C4' energy: -13.008
flat angles C4'-P-C4' energy: -6.887
flat angles P-C4'-P energy: -8.585
tors. eta vs tors. theta energy: -12.879
Dist. restrs. and SS energy: 10.974 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 37
Temperature: 1.250000
Total energy: -205.737696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.737696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.329283 (E_RNA)
where:
Base-Base interactions energy: -152.610
where: short stacking energy: -55.725
Base-Backbone interact. energy: 0.237
local terms energy: -57.956726
where:
bonds (distance) C4'-P energy: -13.373
bonds (distance) P-C4' energy: -16.375
flat angles C4'-P-C4' energy: -18.374
flat angles P-C4'-P energy: -6.902
tors. eta vs tors. theta energy: -2.933
Dist. restrs. and SS energy: 4.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 37
Temperature: 1.300000
Total energy: -198.010410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.010410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.035370 (E_RNA)
where:
Base-Base interactions energy: -137.059
where: short stacking energy: -53.380
Base-Backbone interact. energy: 1.011
local terms energy: -65.986680
where:
bonds (distance) C4'-P energy: -19.791
bonds (distance) P-C4' energy: -14.892
flat angles C4'-P-C4' energy: -9.500
flat angles P-C4'-P energy: -12.245
tors. eta vs tors. theta energy: -9.559
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: 10, replica: 3
=====================================
Write number: 37
Temperature: 1.350000
Total energy: -227.133992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.133992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.476975 (E_RNA)
where:
Base-Base interactions energy: -162.278
where: short stacking energy: -59.184
Base-Backbone interact. energy: -0.900
local terms energy: -64.298875
where:
bonds (distance) C4'-P energy: -15.494
bonds (distance) P-C4' energy: -17.636
flat angles C4'-P-C4' energy: -13.597
flat angles P-C4'-P energy: -12.343
tors. eta vs tors. theta energy: -5.229
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: 1, replica: 10
=====================================
Write number: 38
Temperature: 0.900000
Total energy: -306.650203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.650203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.676208 (E_RNA)
where:
Base-Base interactions energy: -215.427
where: short stacking energy: -89.171
Base-Backbone interact. energy: -0.366
local terms energy: -90.882808
where:
bonds (distance) C4'-P energy: -17.937
bonds (distance) P-C4' energy: -19.461
flat angles C4'-P-C4' energy: -19.576
flat angles P-C4'-P energy: -17.065
tors. eta vs tors. theta energy: -16.843
Dist. restrs. and SS energy: 0.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 38
Temperature: 0.950000
Total energy: -296.443505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.443505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.601900 (E_RNA)
where:
Base-Base interactions energy: -209.588
where: short stacking energy: -86.914
Base-Backbone interact. energy: -0.166
local terms energy: -89.848657
where:
bonds (distance) C4'-P energy: -20.696
bonds (distance) P-C4' energy: -18.531
flat angles C4'-P-C4' energy: -19.058
flat angles P-C4'-P energy: -11.908
tors. eta vs tors. theta energy: -19.654
Dist. restrs. and SS energy: 3.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 38
Temperature: 1.000000
Total energy: -287.396568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.396568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.442407 (E_RNA)
where:
Base-Base interactions energy: -207.571
where: short stacking energy: -69.493
Base-Backbone interact. energy: -0.496
local terms energy: -79.375583
where:
bonds (distance) C4'-P energy: -16.863
bonds (distance) P-C4' energy: -13.719
flat angles C4'-P-C4' energy: -23.092
flat angles P-C4'-P energy: -14.275
tors. eta vs tors. theta energy: -11.426
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: 4, replica: 7
=====================================
Write number: 38
Temperature: 1.050000
Total energy: -267.464010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.464010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.731380 (E_RNA)
where:
Base-Base interactions energy: -190.159
where: short stacking energy: -74.806
Base-Backbone interact. energy: -1.193
local terms energy: -76.379492
where:
bonds (distance) C4'-P energy: -17.472
bonds (distance) P-C4' energy: -16.652
flat angles C4'-P-C4' energy: -20.560
flat angles P-C4'-P energy: -6.186
tors. eta vs tors. theta energy: -15.509
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 38
Temperature: 1.100000
Total energy: -237.315598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.315598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.503641 (E_RNA)
where:
Base-Base interactions energy: -160.973
where: short stacking energy: -62.224
Base-Backbone interact. energy: -0.147
local terms energy: -82.384080
where:
bonds (distance) C4'-P energy: -17.626
bonds (distance) P-C4' energy: -18.676
flat angles C4'-P-C4' energy: -17.454
flat angles P-C4'-P energy: -15.823
tors. eta vs tors. theta energy: -12.805
Dist. restrs. and SS energy: 6.188 (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: 6
=====================================
Write number: 38
Temperature: 1.150000
Total energy: -227.302395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.302395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.137924 (E_RNA)
where:
Base-Base interactions energy: -156.609
where: short stacking energy: -68.277
Base-Backbone interact. energy: 0.099
local terms energy: -75.627762
where:
bonds (distance) C4'-P energy: -16.946
bonds (distance) P-C4' energy: -21.411
flat angles C4'-P-C4' energy: -16.627
flat angles P-C4'-P energy: -11.673
tors. eta vs tors. theta energy: -8.971
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: 7, replica: 5
=====================================
Write number: 38
Temperature: 1.200000
Total energy: -215.868144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.868144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.268882 (E_RNA)
where:
Base-Base interactions energy: -158.476
where: short stacking energy: -54.705
Base-Backbone interact. energy: -0.383
local terms energy: -57.409281
where:
bonds (distance) C4'-P energy: -14.205
bonds (distance) P-C4' energy: -13.618
flat angles C4'-P-C4' energy: -15.187
flat angles P-C4'-P energy: -3.902
tors. eta vs tors. theta energy: -10.498
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: 8, replica: 9
=====================================
Write number: 38
Temperature: 1.250000
Total energy: -186.208705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.208705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.886244 (E_RNA)
where:
Base-Base interactions energy: -131.908
where: short stacking energy: -49.536
Base-Backbone interact. energy: -1.060
local terms energy: -65.917578
where:
bonds (distance) C4'-P energy: -20.593
bonds (distance) P-C4' energy: -16.267
flat angles C4'-P-C4' energy: -13.532
flat angles P-C4'-P energy: -8.633
tors. eta vs tors. theta energy: -6.893
Dist. restrs. and SS energy: 12.678 (S_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: 38
Temperature: 1.300000
Total energy: -224.193466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.193466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.351069 (E_RNA)
where:
Base-Base interactions energy: -175.568
where: short stacking energy: -55.973
Base-Backbone interact. energy: -0.605
local terms energy: -48.177673
where:
bonds (distance) C4'-P energy: -5.966
bonds (distance) P-C4' energy: -11.609
flat angles C4'-P-C4' energy: -14.829
flat angles P-C4'-P energy: -6.870
tors. eta vs tors. theta energy: -8.903
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: 10, replica: 1
=====================================
Write number: 38
Temperature: 1.350000
Total energy: -195.961738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.961738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.759306 (E_RNA)
where:
Base-Base interactions energy: -139.209
where: short stacking energy: -56.200
Base-Backbone interact. energy: 0.562
local terms energy: -63.112334
where:
bonds (distance) C4'-P energy: -19.004
bonds (distance) P-C4' energy: -12.413
flat angles C4'-P-C4' energy: -13.417
flat angles P-C4'-P energy: -7.639
tors. eta vs tors. theta energy: -10.640
Dist. restrs. and SS energy: 5.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 39
Temperature: 0.900000
Total energy: -310.836905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.836905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.848637 (E_RNA)
where:
Base-Base interactions energy: -223.500
where: short stacking energy: -90.579
Base-Backbone interact. energy: -0.140
local terms energy: -87.208773
where:
bonds (distance) C4'-P energy: -20.824
bonds (distance) P-C4' energy: -17.281
flat angles C4'-P-C4' energy: -19.581
flat angles P-C4'-P energy: -12.287
tors. eta vs tors. theta energy: -17.236
Dist. restrs. and SS energy: 0.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 39
Temperature: 0.950000
Total energy: -296.201653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.201653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.327621 (E_RNA)
where:
Base-Base interactions energy: -213.840
where: short stacking energy: -72.466
Base-Backbone interact. energy: -0.469
local terms energy: -82.018581
where:
bonds (distance) C4'-P energy: -18.590
bonds (distance) P-C4' energy: -21.062
flat angles C4'-P-C4' energy: -19.148
flat angles P-C4'-P energy: -12.368
tors. eta vs tors. theta energy: -10.850
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 39
Temperature: 1.000000
Total energy: -291.838926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.838926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.993359 (E_RNA)
where:
Base-Base interactions energy: -204.472
where: short stacking energy: -82.599
Base-Backbone interact. energy: -1.602
local terms energy: -88.919305
where:
bonds (distance) C4'-P energy: -20.492
bonds (distance) P-C4' energy: -20.467
flat angles C4'-P-C4' energy: -19.350
flat angles P-C4'-P energy: -11.692
tors. eta vs tors. theta energy: -16.918
Dist. restrs. and SS energy: 3.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 39
Temperature: 1.050000
Total energy: -265.835299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.835299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.072801 (E_RNA)
where:
Base-Base interactions energy: -185.755
where: short stacking energy: -64.665
Base-Backbone interact. energy: -2.430
local terms energy: -77.888364
where:
bonds (distance) C4'-P energy: -15.414
bonds (distance) P-C4' energy: -20.331
flat angles C4'-P-C4' energy: -17.063
flat angles P-C4'-P energy: -10.331
tors. eta vs tors. theta energy: -14.750
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: 2
=====================================
Write number: 39
Temperature: 1.100000
Total energy: -222.249208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.249208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.000415 (E_RNA)
where:
Base-Base interactions energy: -152.078
where: short stacking energy: -64.929
Base-Backbone interact. energy: -0.246
local terms energy: -71.676727
where:
bonds (distance) C4'-P energy: -11.167
bonds (distance) P-C4' energy: -17.777
flat angles C4'-P-C4' energy: -14.671
flat angles P-C4'-P energy: -15.700
tors. eta vs tors. theta energy: -12.362
Dist. restrs. and SS energy: 1.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 39
Temperature: 1.150000
Total energy: -250.426010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.426010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.588226 (E_RNA)
where:
Base-Base interactions energy: -187.598
where: short stacking energy: -66.036
Base-Backbone interact. energy: -0.523
local terms energy: -62.468144
where:
bonds (distance) C4'-P energy: -9.143
bonds (distance) P-C4' energy: -18.505
flat angles C4'-P-C4' energy: -16.000
flat angles P-C4'-P energy: -11.589
tors. eta vs tors. theta energy: -7.231
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 39
Temperature: 1.200000
Total energy: -223.287390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.287390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.925484 (E_RNA)
where:
Base-Base interactions energy: -152.131
where: short stacking energy: -59.137
Base-Backbone interact. energy: -0.322
local terms energy: -74.471811
where:
bonds (distance) C4'-P energy: -18.776
bonds (distance) P-C4' energy: -22.582
flat angles C4'-P-C4' energy: -14.957
flat angles P-C4'-P energy: -10.039
tors. eta vs tors. theta energy: -8.118
Dist. restrs. and SS energy: 3.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 39
Temperature: 1.250000
Total energy: -219.547357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.547357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.617835 (E_RNA)
where:
Base-Base interactions energy: -152.839
where: short stacking energy: -48.757
Base-Backbone interact. energy: 0.147
local terms energy: -66.925647
where:
bonds (distance) C4'-P energy: -13.229
bonds (distance) P-C4' energy: -15.978
flat angles C4'-P-C4' energy: -14.670
flat angles P-C4'-P energy: -15.006
tors. eta vs tors. theta energy: -8.043
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: 9, replica: 9
=====================================
Write number: 39
Temperature: 1.300000
Total energy: -167.283492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.283492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.545219 (E_RNA)
where:
Base-Base interactions energy: -114.067
where: short stacking energy: -41.151
Base-Backbone interact. energy: -0.694
local terms energy: -58.783505
where:
bonds (distance) C4'-P energy: -16.802
bonds (distance) P-C4' energy: -13.095
flat angles C4'-P-C4' energy: -16.974
flat angles P-C4'-P energy: -4.877
tors. eta vs tors. theta energy: -7.036
Dist. restrs. and SS energy: 6.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 39
Temperature: 1.350000
Total energy: -200.621857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.621857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.608489 (E_RNA)
where:
Base-Base interactions energy: -141.816
where: short stacking energy: -64.310
Base-Backbone interact. energy: 0.113
local terms energy: -65.905205
where:
bonds (distance) C4'-P energy: -11.989
bonds (distance) P-C4' energy: -13.383
flat angles C4'-P-C4' energy: -17.481
flat angles P-C4'-P energy: -11.536
tors. eta vs tors. theta energy: -11.516
Dist. restrs. and SS energy: 6.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 40
Temperature: 0.900000
Total energy: -313.125175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.125175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.157571 (E_RNA)
where:
Base-Base interactions energy: -224.352
where: short stacking energy: -90.007
Base-Backbone interact. energy: 0.211
local terms energy: -89.015929
where:
bonds (distance) C4'-P energy: -18.858
bonds (distance) P-C4' energy: -19.749
flat angles C4'-P-C4' energy: -18.838
flat angles P-C4'-P energy: -15.129
tors. eta vs tors. theta energy: -16.442
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 40
Temperature: 0.950000
Total energy: -293.076659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.076659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.444849 (E_RNA)
where:
Base-Base interactions energy: -207.348
where: short stacking energy: -62.536
Base-Backbone interact. energy: -0.945
local terms energy: -85.152217
where:
bonds (distance) C4'-P energy: -19.026
bonds (distance) P-C4' energy: -18.484
flat angles C4'-P-C4' energy: -22.011
flat angles P-C4'-P energy: -14.955
tors. eta vs tors. theta energy: -10.676
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 40
Temperature: 1.000000
Total energy: -271.431454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.431454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.524176 (E_RNA)
where:
Base-Base interactions energy: -186.682
where: short stacking energy: -75.928
Base-Backbone interact. energy: 0.763
local terms energy: -85.604707
where:
bonds (distance) C4'-P energy: -20.484
bonds (distance) P-C4' energy: -19.998
flat angles C4'-P-C4' energy: -13.516
flat angles P-C4'-P energy: -17.747
tors. eta vs tors. theta energy: -13.859
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: 8
=====================================
Write number: 40
Temperature: 1.050000
Total energy: -278.190655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.190655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.584614 (E_RNA)
where:
Base-Base interactions energy: -191.743
where: short stacking energy: -77.960
Base-Backbone interact. energy: -1.250
local terms energy: -87.591567
where:
bonds (distance) C4'-P energy: -18.105
bonds (distance) P-C4' energy: -19.679
flat angles C4'-P-C4' energy: -17.535
flat angles P-C4'-P energy: -13.130
tors. eta vs tors. theta energy: -19.144
Dist. restrs. and SS energy: 2.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 40
Temperature: 1.100000
Total energy: -238.050596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.050596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.202476 (E_RNA)
where:
Base-Base interactions energy: -177.895
where: short stacking energy: -66.113
Base-Backbone interact. energy: -0.472
local terms energy: -59.835001
where:
bonds (distance) C4'-P energy: -10.636
bonds (distance) P-C4' energy: -19.603
flat angles C4'-P-C4' energy: -12.088
flat angles P-C4'-P energy: -7.484
tors. eta vs tors. theta energy: -10.024
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: 2
=====================================
Write number: 40
Temperature: 1.150000
Total energy: -226.669081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.669081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.611603 (E_RNA)
where:
Base-Base interactions energy: -158.953
where: short stacking energy: -56.335
Base-Backbone interact. energy: 1.014
local terms energy: -73.672628
where:
bonds (distance) C4'-P energy: -12.685
bonds (distance) P-C4' energy: -20.253
flat angles C4'-P-C4' energy: -20.237
flat angles P-C4'-P energy: -9.927
tors. eta vs tors. theta energy: -10.571
Dist. restrs. and SS energy: 4.943 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 40
Temperature: 1.200000
Total energy: -241.702896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.702896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.933674 (E_RNA)
where:
Base-Base interactions energy: -166.819
where: short stacking energy: -60.914
Base-Backbone interact. energy: -0.884
local terms energy: -74.229889
where:
bonds (distance) C4'-P energy: -21.227
bonds (distance) P-C4' energy: -19.229
flat angles C4'-P-C4' energy: -11.717
flat angles P-C4'-P energy: -11.465
tors. eta vs tors. theta energy: -10.592
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 40
Temperature: 1.250000
Total energy: -226.576830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.576830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.738089 (E_RNA)
where:
Base-Base interactions energy: -160.046
where: short stacking energy: -58.637
Base-Backbone interact. energy: -0.361
local terms energy: -66.331417
where:
bonds (distance) C4'-P energy: -20.279
bonds (distance) P-C4' energy: -17.424
flat angles C4'-P-C4' energy: -16.696
flat angles P-C4'-P energy: -8.626
tors. eta vs tors. theta energy: -3.306
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: 1
=====================================
Write number: 40
Temperature: 1.300000
Total energy: -212.966386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.966386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.656644 (E_RNA)
where:
Base-Base interactions energy: -159.772
where: short stacking energy: -60.762
Base-Backbone interact. energy: -0.729
local terms energy: -55.155669
where:
bonds (distance) C4'-P energy: -8.654
bonds (distance) P-C4' energy: -21.643
flat angles C4'-P-C4' energy: -7.450
flat angles P-C4'-P energy: -10.135
tors. eta vs tors. theta energy: -7.274
Dist. restrs. and SS energy: 2.690 (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: 9
=====================================
Write number: 40
Temperature: 1.350000
Total energy: -183.111256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.111256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.329280 (E_RNA)
where:
Base-Base interactions energy: -125.457
where: short stacking energy: -48.031
Base-Backbone interact. energy: 0.426
local terms energy: -62.298600
where:
bonds (distance) C4'-P energy: -16.211
bonds (distance) P-C4' energy: -13.525
flat angles C4'-P-C4' energy: -17.860
flat angles P-C4'-P energy: -8.545
tors. eta vs tors. theta energy: -6.158
Dist. restrs. and SS energy: 4.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 41
Temperature: 0.900000
Total energy: -304.116471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.116471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.125602 (E_RNA)
where:
Base-Base interactions energy: -217.811
where: short stacking energy: -87.368
Base-Backbone interact. energy: -0.793
local terms energy: -85.521231
where:
bonds (distance) C4'-P energy: -17.376
bonds (distance) P-C4' energy: -17.347
flat angles C4'-P-C4' energy: -22.409
flat angles P-C4'-P energy: -12.645
tors. eta vs tors. theta energy: -15.744
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: 2, replica: 4
=====================================
Write number: 41
Temperature: 0.950000
Total energy: -289.298698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.298698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.305516 (E_RNA)
where:
Base-Base interactions energy: -200.483
where: short stacking energy: -68.563
Base-Backbone interact. energy: -0.791
local terms energy: -88.031468
where:
bonds (distance) C4'-P energy: -21.731
bonds (distance) P-C4' energy: -20.573
flat angles C4'-P-C4' energy: -20.123
flat angles P-C4'-P energy: -12.125
tors. eta vs tors. theta energy: -13.479
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: 3, replica: 7
=====================================
Write number: 41
Temperature: 1.000000
Total energy: -277.063002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.063002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.191838 (E_RNA)
where:
Base-Base interactions energy: -193.171
where: short stacking energy: -79.825
Base-Backbone interact. energy: -2.122
local terms energy: -81.898425
where:
bonds (distance) C4'-P energy: -16.073
bonds (distance) P-C4' energy: -20.416
flat angles C4'-P-C4' energy: -17.990
flat angles P-C4'-P energy: -13.637
tors. eta vs tors. theta energy: -13.782
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: 8
=====================================
Write number: 41
Temperature: 1.050000
Total energy: -266.803494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.803494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.640859 (E_RNA)
where:
Base-Base interactions energy: -194.524
where: short stacking energy: -75.583
Base-Backbone interact. energy: -1.822
local terms energy: -72.294836
where:
bonds (distance) C4'-P energy: -17.058
bonds (distance) P-C4' energy: -17.493
flat angles C4'-P-C4' energy: -20.387
flat angles P-C4'-P energy: -3.365
tors. eta vs tors. theta energy: -13.992
Dist. restrs. and SS energy: 1.837 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 41
Temperature: 1.100000
Total energy: -245.930305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.930305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.111511 (E_RNA)
where:
Base-Base interactions energy: -175.116
where: short stacking energy: -49.861
Base-Backbone interact. energy: -0.592
local terms energy: -70.404228
where:
bonds (distance) C4'-P energy: -16.499
bonds (distance) P-C4' energy: -19.339
flat angles C4'-P-C4' energy: -18.975
flat angles P-C4'-P energy: -8.640
tors. eta vs tors. theta energy: -6.951
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: 3
=====================================
Write number: 41
Temperature: 1.150000
Total energy: -264.242759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.242759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.573635 (E_RNA)
where:
Base-Base interactions energy: -174.112
where: short stacking energy: -71.977
Base-Backbone interact. energy: -0.266
local terms energy: -90.195088
where:
bonds (distance) C4'-P energy: -17.468
bonds (distance) P-C4' energy: -21.514
flat angles C4'-P-C4' energy: -20.965
flat angles P-C4'-P energy: -13.899
tors. eta vs tors. theta energy: -16.350
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 41
Temperature: 1.200000
Total energy: -222.247291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.247291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.599759 (E_RNA)
where:
Base-Base interactions energy: -160.735
where: short stacking energy: -55.153
Base-Backbone interact. energy: -0.442
local terms energy: -63.422829
where:
bonds (distance) C4'-P energy: -15.945
bonds (distance) P-C4' energy: -18.434
flat angles C4'-P-C4' energy: -17.139
flat angles P-C4'-P energy: -7.824
tors. eta vs tors. theta energy: -4.081
Dist. restrs. and SS energy: 2.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 41
Temperature: 1.250000
Total energy: -217.258545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.258545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.906645 (E_RNA)
where:
Base-Base interactions energy: -142.897
where: short stacking energy: -54.447
Base-Backbone interact. energy: -0.288
local terms energy: -75.721841
where:
bonds (distance) C4'-P energy: -17.833
bonds (distance) P-C4' energy: -18.861
flat angles C4'-P-C4' energy: -17.678
flat angles P-C4'-P energy: -12.531
tors. eta vs tors. theta energy: -8.819
Dist. restrs. and SS energy: 1.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 41
Temperature: 1.300000
Total energy: -222.095404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.095404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.247691 (E_RNA)
where:
Base-Base interactions energy: -156.368
where: short stacking energy: -54.990
Base-Backbone interact. energy: -0.622
local terms energy: -66.257279
where:
bonds (distance) C4'-P energy: -18.064
bonds (distance) P-C4' energy: -14.866
flat angles C4'-P-C4' energy: -10.033
flat angles P-C4'-P energy: -15.629
tors. eta vs tors. theta energy: -7.665
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: 10, replica: 9
=====================================
Write number: 41
Temperature: 1.350000
Total energy: -173.160424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.160424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.969918 (E_RNA)
where:
Base-Base interactions energy: -120.050
where: short stacking energy: -47.182
Base-Backbone interact. energy: 0.362
local terms energy: -61.281598
where:
bonds (distance) C4'-P energy: -15.423
bonds (distance) P-C4' energy: -18.931
flat angles C4'-P-C4' energy: -15.556
flat angles P-C4'-P energy: -4.172
tors. eta vs tors. theta energy: -7.200
Dist. restrs. and SS energy: 7.809 (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: 4
=====================================
Write number: 42
Temperature: 0.900000
Total energy: -305.731181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.731181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.963914 (E_RNA)
where:
Base-Base interactions energy: -231.273
where: short stacking energy: -78.719
Base-Backbone interact. energy: -1.284
local terms energy: -73.406481
where:
bonds (distance) C4'-P energy: -19.809
bonds (distance) P-C4' energy: -19.321
flat angles C4'-P-C4' energy: -20.556
flat angles P-C4'-P energy: -5.414
tors. eta vs tors. theta energy: -8.306
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 42
Temperature: 0.950000
Total energy: -299.774106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.774106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.889987 (E_RNA)
where:
Base-Base interactions energy: -210.112
where: short stacking energy: -86.060
Base-Backbone interact. energy: -0.346
local terms energy: -89.431837
where:
bonds (distance) C4'-P energy: -20.564
bonds (distance) P-C4' energy: -19.487
flat angles C4'-P-C4' energy: -18.594
flat angles P-C4'-P energy: -13.925
tors. eta vs tors. theta energy: -16.862
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 42
Temperature: 1.000000
Total energy: -260.950736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.950736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.458249 (E_RNA)
where:
Base-Base interactions energy: -191.189
where: short stacking energy: -72.357
Base-Backbone interact. energy: -0.592
local terms energy: -70.676590
where:
bonds (distance) C4'-P energy: -17.240
bonds (distance) P-C4' energy: -13.094
flat angles C4'-P-C4' energy: -16.674
flat angles P-C4'-P energy: -8.320
tors. eta vs tors. theta energy: -15.348
Dist. restrs. and SS energy: 1.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 42
Temperature: 1.050000
Total energy: -268.872032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.872032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.909081 (E_RNA)
where:
Base-Base interactions energy: -186.077
where: short stacking energy: -72.205
Base-Backbone interact. energy: -1.031
local terms energy: -81.801903
where:
bonds (distance) C4'-P energy: -17.516
bonds (distance) P-C4' energy: -16.122
flat angles C4'-P-C4' energy: -19.809
flat angles P-C4'-P energy: -13.220
tors. eta vs tors. theta energy: -15.135
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: 3
=====================================
Write number: 42
Temperature: 1.100000
Total energy: -260.920662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.920662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.987204 (E_RNA)
where:
Base-Base interactions energy: -191.161
where: short stacking energy: -78.737
Base-Backbone interact. energy: -0.178
local terms energy: -69.647747
where:
bonds (distance) C4'-P energy: -13.873
bonds (distance) P-C4' energy: -17.739
flat angles C4'-P-C4' energy: -10.846
flat angles P-C4'-P energy: -13.432
tors. eta vs tors. theta energy: -13.758
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 42
Temperature: 1.150000
Total energy: -246.390638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.390638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.562928 (E_RNA)
where:
Base-Base interactions energy: -174.047
where: short stacking energy: -59.372
Base-Backbone interact. energy: 0.535
local terms energy: -73.051042
where:
bonds (distance) C4'-P energy: -16.395
bonds (distance) P-C4' energy: -20.581
flat angles C4'-P-C4' energy: -18.404
flat angles P-C4'-P energy: -9.457
tors. eta vs tors. theta energy: -8.214
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: 7, replica: 6
=====================================
Write number: 42
Temperature: 1.200000
Total energy: -232.646212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.646212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.568002 (E_RNA)
where:
Base-Base interactions energy: -167.041
where: short stacking energy: -65.934
Base-Backbone interact. energy: -0.205
local terms energy: -66.321773
where:
bonds (distance) C4'-P energy: -15.282
bonds (distance) P-C4' energy: -19.177
flat angles C4'-P-C4' energy: -14.424
flat angles P-C4'-P energy: -8.670
tors. eta vs tors. theta energy: -8.768
Dist. restrs. and SS energy: 0.922 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 42
Temperature: 1.250000
Total energy: -221.768938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.768938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.345133 (E_RNA)
where:
Base-Base interactions energy: -150.770
where: short stacking energy: -57.101
Base-Backbone interact. energy: -0.754
local terms energy: -72.821440
where:
bonds (distance) C4'-P energy: -16.204
bonds (distance) P-C4' energy: -15.172
flat angles C4'-P-C4' energy: -19.549
flat angles P-C4'-P energy: -14.761
tors. eta vs tors. theta energy: -7.135
Dist. restrs. and SS energy: 2.576 (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: 1
=====================================
Write number: 42
Temperature: 1.300000
Total energy: -211.004164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.004164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.545793 (E_RNA)
where:
Base-Base interactions energy: -147.188
where: short stacking energy: -48.887
Base-Backbone interact. energy: 3.531
local terms energy: -67.888524
where:
bonds (distance) C4'-P energy: -17.030
bonds (distance) P-C4' energy: -18.876
flat angles C4'-P-C4' energy: -12.098
flat angles P-C4'-P energy: -8.504
tors. eta vs tors. theta energy: -11.381
Dist. restrs. and SS energy: 0.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 42
Temperature: 1.350000
Total energy: -168.711751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.711751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.198889 (E_RNA)
where:
Base-Base interactions energy: -122.409
where: short stacking energy: -48.110
Base-Backbone interact. energy: -1.133
local terms energy: -52.656275
where:
bonds (distance) C4'-P energy: -17.202
bonds (distance) P-C4' energy: -8.261
flat angles C4'-P-C4' energy: -16.286
flat angles P-C4'-P energy: -4.379
tors. eta vs tors. theta energy: -6.529
Dist. restrs. and SS energy: 7.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 43
Temperature: 0.900000
Total energy: -303.128716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.128716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.289804 (E_RNA)
where:
Base-Base interactions energy: -231.878
where: short stacking energy: -81.965
Base-Backbone interact. energy: 0.219
local terms energy: -71.630261
where:
bonds (distance) C4'-P energy: -21.530
bonds (distance) P-C4' energy: -15.856
flat angles C4'-P-C4' energy: -16.699
flat angles P-C4'-P energy: -8.203
tors. eta vs tors. theta energy: -9.343
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: 10
=====================================
Write number: 43
Temperature: 0.950000
Total energy: -307.544841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.544841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.695693 (E_RNA)
where:
Base-Base interactions energy: -216.656
where: short stacking energy: -92.897
Base-Backbone interact. energy: -0.430
local terms energy: -90.610415
where:
bonds (distance) C4'-P energy: -18.594
bonds (distance) P-C4' energy: -19.605
flat angles C4'-P-C4' energy: -18.636
flat angles P-C4'-P energy: -14.463
tors. eta vs tors. theta energy: -19.313
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 43
Temperature: 1.000000
Total energy: -256.978835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.978835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.595988 (E_RNA)
where:
Base-Base interactions energy: -182.943
where: short stacking energy: -73.092
Base-Backbone interact. energy: -1.141
local terms energy: -73.512384
where:
bonds (distance) C4'-P energy: -19.819
bonds (distance) P-C4' energy: -20.181
flat angles C4'-P-C4' energy: -15.896
flat angles P-C4'-P energy: -2.813
tors. eta vs tors. theta energy: -14.804
Dist. restrs. and SS energy: 0.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 43
Temperature: 1.050000
Total energy: -262.217238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.217238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.566523 (E_RNA)
where:
Base-Base interactions energy: -184.402
where: short stacking energy: -76.246
Base-Backbone interact. energy: -0.256
local terms energy: -77.908563
where:
bonds (distance) C4'-P energy: -10.844
bonds (distance) P-C4' energy: -19.280
flat angles C4'-P-C4' energy: -20.844
flat angles P-C4'-P energy: -11.075
tors. eta vs tors. theta energy: -15.866
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: 7
=====================================
Write number: 43
Temperature: 1.100000
Total energy: -259.847404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.847404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.899896 (E_RNA)
where:
Base-Base interactions energy: -179.142
where: short stacking energy: -60.661
Base-Backbone interact. energy: -0.513
local terms energy: -80.245013
where:
bonds (distance) C4'-P energy: -18.022
bonds (distance) P-C4' energy: -19.380
flat angles C4'-P-C4' energy: -16.916
flat angles P-C4'-P energy: -10.766
tors. eta vs tors. theta energy: -15.160
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: 6, replica: 6
=====================================
Write number: 43
Temperature: 1.150000
Total energy: -235.918829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.918829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.845923 (E_RNA)
where:
Base-Base interactions energy: -163.591
where: short stacking energy: -60.754
Base-Backbone interact. energy: -0.179
local terms energy: -73.075673
where:
bonds (distance) C4'-P energy: -16.669
bonds (distance) P-C4' energy: -17.859
flat angles C4'-P-C4' energy: -13.841
flat angles P-C4'-P energy: -15.079
tors. eta vs tors. theta energy: -9.628
Dist. restrs. and SS energy: 0.927 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 43
Temperature: 1.200000
Total energy: -255.723477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.723477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.948630 (E_RNA)
where:
Base-Base interactions energy: -186.184
where: short stacking energy: -63.345
Base-Backbone interact. energy: -0.851
local terms energy: -68.914431
where:
bonds (distance) C4'-P energy: -15.677
bonds (distance) P-C4' energy: -20.331
flat angles C4'-P-C4' energy: -19.678
flat angles P-C4'-P energy: -5.101
tors. eta vs tors. theta energy: -8.129
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: 8, replica: 1
=====================================
Write number: 43
Temperature: 1.250000
Total energy: -199.735057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.735057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.456107 (E_RNA)
where:
Base-Base interactions energy: -141.103
where: short stacking energy: -48.381
Base-Backbone interact. energy: -0.252
local terms energy: -60.101062
where:
bonds (distance) C4'-P energy: -10.930
bonds (distance) P-C4' energy: -17.401
flat angles C4'-P-C4' energy: -9.989
flat angles P-C4'-P energy: -10.363
tors. eta vs tors. theta energy: -11.418
Dist. restrs. and SS energy: 1.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 43
Temperature: 1.300000
Total energy: -207.734886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.734886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.137986 (E_RNA)
where:
Base-Base interactions energy: -158.422
where: short stacking energy: -56.344
Base-Backbone interact. energy: -0.306
local terms energy: -51.409071
where:
bonds (distance) C4'-P energy: -11.538
bonds (distance) P-C4' energy: -12.006
flat angles C4'-P-C4' energy: -13.616
flat angles P-C4'-P energy: -5.879
tors. eta vs tors. theta energy: -8.369
Dist. restrs. and SS energy: 2.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 43
Temperature: 1.350000
Total energy: -155.887541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.887541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.620018 (E_RNA)
where:
Base-Base interactions energy: -106.688
where: short stacking energy: -34.120
Base-Backbone interact. energy: 1.238
local terms energy: -53.170367
where:
bonds (distance) C4'-P energy: -8.719
bonds (distance) P-C4' energy: -15.551
flat angles C4'-P-C4' energy: -18.275
flat angles P-C4'-P energy: -9.136
tors. eta vs tors. theta energy: -1.489
Dist. restrs. and SS energy: 2.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 44
Temperature: 0.900000
Total energy: -306.899171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.899171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.911322 (E_RNA)
where:
Base-Base interactions energy: -219.952
where: short stacking energy: -87.089
Base-Backbone interact. energy: -0.453
local terms energy: -86.506969
where:
bonds (distance) C4'-P energy: -15.724
bonds (distance) P-C4' energy: -18.330
flat angles C4'-P-C4' energy: -20.167
flat angles P-C4'-P energy: -14.327
tors. eta vs tors. theta energy: -17.959
Dist. restrs. and SS energy: 0.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 44
Temperature: 0.950000
Total energy: -291.443044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.443044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.537160 (E_RNA)
where:
Base-Base interactions energy: -214.157
where: short stacking energy: -74.678
Base-Backbone interact. energy: -0.253
local terms energy: -77.127122
where:
bonds (distance) C4'-P energy: -14.601
bonds (distance) P-C4' energy: -18.787
flat angles C4'-P-C4' energy: -12.975
flat angles P-C4'-P energy: -16.122
tors. eta vs tors. theta energy: -14.642
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 44
Temperature: 1.000000
Total energy: -283.601573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.601573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.886400 (E_RNA)
where:
Base-Base interactions energy: -197.878
where: short stacking energy: -79.968
Base-Backbone interact. energy: -0.129
local terms energy: -85.879066
where:
bonds (distance) C4'-P energy: -16.773
bonds (distance) P-C4' energy: -19.156
flat angles C4'-P-C4' energy: -16.896
flat angles P-C4'-P energy: -13.739
tors. eta vs tors. theta energy: -19.315
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 44
Temperature: 1.050000
Total energy: -266.802860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.802860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.479458 (E_RNA)
where:
Base-Base interactions energy: -196.757
where: short stacking energy: -80.639
Base-Backbone interact. energy: -0.559
local terms energy: -72.162844
where:
bonds (distance) C4'-P energy: -17.568
bonds (distance) P-C4' energy: -12.045
flat angles C4'-P-C4' energy: -18.591
flat angles P-C4'-P energy: -9.607
tors. eta vs tors. theta energy: -14.352
Dist. restrs. and SS energy: 2.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 44
Temperature: 1.100000
Total energy: -255.008415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.008415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.278804 (E_RNA)
where:
Base-Base interactions energy: -174.827
where: short stacking energy: -76.882
Base-Backbone interact. energy: -0.050
local terms energy: -80.401887
where:
bonds (distance) C4'-P energy: -14.775
bonds (distance) P-C4' energy: -19.117
flat angles C4'-P-C4' energy: -21.442
flat angles P-C4'-P energy: -11.971
tors. eta vs tors. theta energy: -13.097
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 44
Temperature: 1.150000
Total energy: -249.410916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.410916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.827422 (E_RNA)
where:
Base-Base interactions energy: -177.073
where: short stacking energy: -69.511
Base-Backbone interact. energy: -0.396
local terms energy: -72.357964
where:
bonds (distance) C4'-P energy: -19.339
bonds (distance) P-C4' energy: -17.729
flat angles C4'-P-C4' energy: -16.364
flat angles P-C4'-P energy: -7.835
tors. eta vs tors. theta energy: -11.091
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 44
Temperature: 1.200000
Total energy: -257.276274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.276274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.548976 (E_RNA)
where:
Base-Base interactions energy: -188.537
where: short stacking energy: -57.072
Base-Backbone interact. energy: 2.027
local terms energy: -71.039060
where:
bonds (distance) C4'-P energy: -16.016
bonds (distance) P-C4' energy: -18.925
flat angles C4'-P-C4' energy: -16.809
flat angles P-C4'-P energy: -7.778
tors. eta vs tors. theta energy: -11.510
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 44
Temperature: 1.250000
Total energy: -200.027130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.027130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.224123 (E_RNA)
where:
Base-Base interactions energy: -141.089
where: short stacking energy: -54.284
Base-Backbone interact. energy: -0.304
local terms energy: -59.831149
where:
bonds (distance) C4'-P energy: -19.165
bonds (distance) P-C4' energy: -14.816
flat angles C4'-P-C4' energy: -11.540
flat angles P-C4'-P energy: -9.133
tors. eta vs tors. theta energy: -5.176
Dist. restrs. and SS energy: 1.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 44
Temperature: 1.300000
Total energy: -227.957103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.957103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.988616 (E_RNA)
where:
Base-Base interactions energy: -160.417
where: short stacking energy: -67.971
Base-Backbone interact. energy: -0.092
local terms energy: -71.479539
where:
bonds (distance) C4'-P energy: -18.982
bonds (distance) P-C4' energy: -9.623
flat angles C4'-P-C4' energy: -10.833
flat angles P-C4'-P energy: -14.284
tors. eta vs tors. theta energy: -17.757
Dist. restrs. and SS energy: 4.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 44
Temperature: 1.350000
Total energy: -161.155800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.155800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.831729 (E_RNA)
where:
Base-Base interactions energy: -114.506
where: short stacking energy: -50.485
Base-Backbone interact. energy: 1.059
local terms energy: -53.384050
where:
bonds (distance) C4'-P energy: -14.739
bonds (distance) P-C4' energy: -14.131
flat angles C4'-P-C4' energy: -11.728
flat angles P-C4'-P energy: -4.137
tors. eta vs tors. theta energy: -8.649
Dist. restrs. and SS energy: 5.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 45
Temperature: 0.900000
Total energy: -307.165097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.165097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.190378 (E_RNA)
where:
Base-Base interactions energy: -225.808
where: short stacking energy: -99.149
Base-Backbone interact. energy: 0.066
local terms energy: -81.448003
where:
bonds (distance) C4'-P energy: -16.291
bonds (distance) P-C4' energy: -18.543
flat angles C4'-P-C4' energy: -17.797
flat angles P-C4'-P energy: -11.179
tors. eta vs tors. theta energy: -17.638
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: 4
=====================================
Write number: 45
Temperature: 0.950000
Total energy: -285.033999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.033999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.187850 (E_RNA)
where:
Base-Base interactions energy: -206.304
where: short stacking energy: -68.412
Base-Backbone interact. energy: -0.454
local terms energy: -78.430276
where:
bonds (distance) C4'-P energy: -14.977
bonds (distance) P-C4' energy: -18.248
flat angles C4'-P-C4' energy: -17.365
flat angles P-C4'-P energy: -17.520
tors. eta vs tors. theta energy: -10.320
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: 3
=====================================
Write number: 45
Temperature: 1.000000
Total energy: -269.321101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.321101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.372815 (E_RNA)
where:
Base-Base interactions energy: -190.257
where: short stacking energy: -73.766
Base-Backbone interact. energy: -0.339
local terms energy: -78.776875
where:
bonds (distance) C4'-P energy: -22.315
bonds (distance) P-C4' energy: -14.173
flat angles C4'-P-C4' energy: -14.648
flat angles P-C4'-P energy: -11.718
tors. eta vs tors. theta energy: -15.924
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: 4, replica: 6
=====================================
Write number: 45
Temperature: 1.050000
Total energy: -254.083498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.083498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.316820 (E_RNA)
where:
Base-Base interactions energy: -174.815
where: short stacking energy: -70.052
Base-Backbone interact. energy: -0.378
local terms energy: -79.123458
where:
bonds (distance) C4'-P energy: -18.159
bonds (distance) P-C4' energy: -20.252
flat angles C4'-P-C4' energy: -17.225
flat angles P-C4'-P energy: -11.206
tors. eta vs tors. theta energy: -12.283
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 45
Temperature: 1.100000
Total energy: -257.396131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.396131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.388840 (E_RNA)
where:
Base-Base interactions energy: -187.025
where: short stacking energy: -70.644
Base-Backbone interact. energy: -0.902
local terms energy: -73.461761
where:
bonds (distance) C4'-P energy: -15.274
bonds (distance) P-C4' energy: -20.165
flat angles C4'-P-C4' energy: -15.012
flat angles P-C4'-P energy: -10.501
tors. eta vs tors. theta energy: -12.509
Dist. restrs. and SS energy: 3.993 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 45
Temperature: 1.150000
Total energy: -269.844890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.844890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.203052 (E_RNA)
where:
Base-Base interactions energy: -207.612
where: short stacking energy: -70.762
Base-Backbone interact. energy: 0.683
local terms energy: -63.274158
where:
bonds (distance) C4'-P energy: -13.804
bonds (distance) P-C4' energy: -10.570
flat angles C4'-P-C4' energy: -16.416
flat angles P-C4'-P energy: -10.587
tors. eta vs tors. theta energy: -11.898
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 45
Temperature: 1.200000
Total energy: -255.666866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.666866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.694785 (E_RNA)
where:
Base-Base interactions energy: -174.810
where: short stacking energy: -73.650
Base-Backbone interact. energy: 0.421
local terms energy: -85.305916
where:
bonds (distance) C4'-P energy: -16.663
bonds (distance) P-C4' energy: -19.864
flat angles C4'-P-C4' energy: -18.194
flat angles P-C4'-P energy: -17.181
tors. eta vs tors. theta energy: -13.404
Dist. restrs. and SS energy: 4.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 45
Temperature: 1.250000
Total energy: -228.846547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.846547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.210412 (E_RNA)
where:
Base-Base interactions energy: -161.119
where: short stacking energy: -60.371
Base-Backbone interact. energy: -0.589
local terms energy: -68.502458
where:
bonds (distance) C4'-P energy: -12.682
bonds (distance) P-C4' energy: -19.704
flat angles C4'-P-C4' energy: -13.282
flat angles P-C4'-P energy: -7.066
tors. eta vs tors. theta energy: -15.768
Dist. restrs. and SS energy: 1.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 45
Temperature: 1.300000
Total energy: -217.695092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.695092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.489385 (E_RNA)
where:
Base-Base interactions energy: -147.249
where: short stacking energy: -55.062
Base-Backbone interact. energy: -0.285
local terms energy: -70.955879
where:
bonds (distance) C4'-P energy: -17.601
bonds (distance) P-C4' energy: -19.144
flat angles C4'-P-C4' energy: -18.441
flat angles P-C4'-P energy: -9.330
tors. eta vs tors. theta energy: -6.440
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: 9
=====================================
Write number: 45
Temperature: 1.350000
Total energy: -154.566369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.566369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.095734 (E_RNA)
where:
Base-Base interactions energy: -102.782
where: short stacking energy: -40.983
Base-Backbone interact. energy: -0.294
local terms energy: -58.020071
where:
bonds (distance) C4'-P energy: -12.459
bonds (distance) P-C4' energy: -14.271
flat angles C4'-P-C4' energy: -13.896
flat angles P-C4'-P energy: -10.840
tors. eta vs tors. theta energy: -6.554
Dist. restrs. and SS energy: 6.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 46
Temperature: 0.900000
Total energy: -313.366380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.366380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.610837 (E_RNA)
where:
Base-Base interactions energy: -228.283
where: short stacking energy: -94.566
Base-Backbone interact. energy: -0.491
local terms energy: -84.837021
where:
bonds (distance) C4'-P energy: -11.588
bonds (distance) P-C4' energy: -18.976
flat angles C4'-P-C4' energy: -21.636
flat angles P-C4'-P energy: -12.700
tors. eta vs tors. theta energy: -19.937
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: 2, replica: 4
=====================================
Write number: 46
Temperature: 0.950000
Total energy: -302.245403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.245403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.497556 (E_RNA)
where:
Base-Base interactions energy: -216.631
where: short stacking energy: -77.671
Base-Backbone interact. energy: -0.794
local terms energy: -85.072149
where:
bonds (distance) C4'-P energy: -21.388
bonds (distance) P-C4' energy: -22.338
flat angles C4'-P-C4' energy: -17.591
flat angles P-C4'-P energy: -13.047
tors. eta vs tors. theta energy: -10.708
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: 3
=====================================
Write number: 46
Temperature: 1.000000
Total energy: -280.014783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.014783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.045783 (E_RNA)
where:
Base-Base interactions energy: -197.047
where: short stacking energy: -76.387
Base-Backbone interact. energy: -0.938
local terms energy: -82.060461
where:
bonds (distance) C4'-P energy: -16.184
bonds (distance) P-C4' energy: -19.607
flat angles C4'-P-C4' energy: -14.959
flat angles P-C4'-P energy: -16.546
tors. eta vs tors. theta energy: -14.764
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: 6
=====================================
Write number: 46
Temperature: 1.050000
Total energy: -255.961926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.961926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.281625 (E_RNA)
where:
Base-Base interactions energy: -179.404
where: short stacking energy: -72.826
Base-Backbone interact. energy: 0.619
local terms energy: -79.496724
where:
bonds (distance) C4'-P energy: -10.777
bonds (distance) P-C4' energy: -18.532
flat angles C4'-P-C4' energy: -20.937
flat angles P-C4'-P energy: -15.799
tors. eta vs tors. theta energy: -13.451
Dist. restrs. and SS energy: 2.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 46
Temperature: 1.100000
Total energy: -282.537886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.537886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.150631 (E_RNA)
where:
Base-Base interactions energy: -201.383
where: short stacking energy: -67.889
Base-Backbone interact. energy: -0.486
local terms energy: -81.281673
where:
bonds (distance) C4'-P energy: -16.197
bonds (distance) P-C4' energy: -19.097
flat angles C4'-P-C4' energy: -19.435
flat angles P-C4'-P energy: -12.555
tors. eta vs tors. theta energy: -13.997
Dist. restrs. and SS energy: 0.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 46
Temperature: 1.150000
Total energy: -258.621281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.621281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.713863 (E_RNA)
where:
Base-Base interactions energy: -184.943
where: short stacking energy: -69.977
Base-Backbone interact. energy: -0.366
local terms energy: -75.404734
where:
bonds (distance) C4'-P energy: -16.905
bonds (distance) P-C4' energy: -22.832
flat angles C4'-P-C4' energy: -14.967
flat angles P-C4'-P energy: -9.836
tors. eta vs tors. theta energy: -10.864
Dist. restrs. and SS energy: 2.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 46
Temperature: 1.200000
Total energy: -233.467617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.467617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.677706 (E_RNA)
where:
Base-Base interactions energy: -152.818
where: short stacking energy: -63.309
Base-Backbone interact. energy: -0.424
local terms energy: -81.436410
where:
bonds (distance) C4'-P energy: -20.461
bonds (distance) P-C4' energy: -19.800
flat angles C4'-P-C4' energy: -18.374
flat angles P-C4'-P energy: -6.406
tors. eta vs tors. theta energy: -16.396
Dist. restrs. and SS energy: 1.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 46
Temperature: 1.250000
Total energy: -230.369656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.369656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.962322 (E_RNA)
where:
Base-Base interactions energy: -168.112
where: short stacking energy: -65.132
Base-Backbone interact. energy: -0.391
local terms energy: -62.459699
where:
bonds (distance) C4'-P energy: -15.812
bonds (distance) P-C4' energy: -17.379
flat angles C4'-P-C4' energy: -17.295
flat angles P-C4'-P energy: -4.334
tors. eta vs tors. theta energy: -7.640
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: 9
=====================================
Write number: 46
Temperature: 1.300000
Total energy: -189.074542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.074542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.547390 (E_RNA)
where:
Base-Base interactions energy: -128.289
where: short stacking energy: -49.120
Base-Backbone interact. energy: -0.787
local terms energy: -61.471183
where:
bonds (distance) C4'-P energy: -9.868
bonds (distance) P-C4' energy: -22.628
flat angles C4'-P-C4' energy: -14.039
flat angles P-C4'-P energy: -6.349
tors. eta vs tors. theta energy: -8.588
Dist. restrs. and SS energy: 1.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 46
Temperature: 1.350000
Total energy: -229.767040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.767040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.425959 (E_RNA)
where:
Base-Base interactions energy: -166.605
where: short stacking energy: -65.487
Base-Backbone interact. energy: -0.159
local terms energy: -64.662022
where:
bonds (distance) C4'-P energy: -16.362
bonds (distance) P-C4' energy: -12.494
flat angles C4'-P-C4' energy: -14.515
flat angles P-C4'-P energy: -11.882
tors. eta vs tors. theta energy: -9.408
Dist. restrs. and SS energy: 1.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 47
Temperature: 0.900000
Total energy: -310.299551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.299551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.315164 (E_RNA)
where:
Base-Base interactions energy: -219.743
where: short stacking energy: -83.285
Base-Backbone interact. energy: -0.383
local terms energy: -90.188233
where:
bonds (distance) C4'-P energy: -19.215
bonds (distance) P-C4' energy: -18.016
flat angles C4'-P-C4' energy: -18.234
flat angles P-C4'-P energy: -15.996
tors. eta vs tors. theta energy: -18.728
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: 3
=====================================
Write number: 47
Temperature: 0.950000
Total energy: -301.907122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.907122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.105430 (E_RNA)
where:
Base-Base interactions energy: -214.906
where: short stacking energy: -83.546
Base-Backbone interact. energy: -0.578
local terms energy: -86.622083
where:
bonds (distance) C4'-P energy: -15.157
bonds (distance) P-C4' energy: -20.157
flat angles C4'-P-C4' energy: -17.271
flat angles P-C4'-P energy: -14.030
tors. eta vs tors. theta energy: -20.007
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 47
Temperature: 1.000000
Total energy: -293.800300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.800300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.932154 (E_RNA)
where:
Base-Base interactions energy: -213.375
where: short stacking energy: -84.517
Base-Backbone interact. energy: 0.093
local terms energy: -80.650198
where:
bonds (distance) C4'-P energy: -16.518
bonds (distance) P-C4' energy: -18.463
flat angles C4'-P-C4' energy: -19.581
flat angles P-C4'-P energy: -13.680
tors. eta vs tors. theta energy: -12.408
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: 4, replica: 5
=====================================
Write number: 47
Temperature: 1.050000
Total energy: -277.356492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.356492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.832670 (E_RNA)
where:
Base-Base interactions energy: -209.211
where: short stacking energy: -68.887
Base-Backbone interact. energy: 0.644
local terms energy: -69.266113
where:
bonds (distance) C4'-P energy: -17.285
bonds (distance) P-C4' energy: -3.582
flat angles C4'-P-C4' energy: -20.334
flat angles P-C4'-P energy: -11.378
tors. eta vs tors. theta energy: -16.688
Dist. restrs. and SS energy: 0.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 47
Temperature: 1.100000
Total energy: -249.721827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.721827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.235242 (E_RNA)
where:
Base-Base interactions energy: -178.753
where: short stacking energy: -69.005
Base-Backbone interact. energy: -0.400
local terms energy: -72.082818
where:
bonds (distance) C4'-P energy: -10.001
bonds (distance) P-C4' energy: -16.297
flat angles C4'-P-C4' energy: -20.563
flat angles P-C4'-P energy: -13.590
tors. eta vs tors. theta energy: -11.632
Dist. restrs. and SS energy: 1.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 47
Temperature: 1.150000
Total energy: -245.153311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.153311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.385809 (E_RNA)
where:
Base-Base interactions energy: -177.899
where: short stacking energy: -63.630
Base-Backbone interact. energy: 2.023
local terms energy: -69.509647
where:
bonds (distance) C4'-P energy: -11.886
bonds (distance) P-C4' energy: -15.628
flat angles C4'-P-C4' energy: -17.222
flat angles P-C4'-P energy: -8.852
tors. eta vs tors. theta energy: -15.921
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: 2
=====================================
Write number: 47
Temperature: 1.200000
Total energy: -262.123839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.123839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.312973 (E_RNA)
where:
Base-Base interactions energy: -183.883
where: short stacking energy: -71.838
Base-Backbone interact. energy: -0.180
local terms energy: -79.250297
where:
bonds (distance) C4'-P energy: -18.669
bonds (distance) P-C4' energy: -20.362
flat angles C4'-P-C4' energy: -13.999
flat angles P-C4'-P energy: -8.427
tors. eta vs tors. theta energy: -17.795
Dist. restrs. and SS energy: 1.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 47
Temperature: 1.250000
Total energy: -250.107476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.107476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.184880 (E_RNA)
where:
Base-Base interactions energy: -173.091
where: short stacking energy: -65.754
Base-Backbone interact. energy: -0.351
local terms energy: -76.742944
where:
bonds (distance) C4'-P energy: -17.980
bonds (distance) P-C4' energy: -20.547
flat angles C4'-P-C4' energy: -14.861
flat angles P-C4'-P energy: -11.700
tors. eta vs tors. theta energy: -11.654
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 47
Temperature: 1.300000
Total energy: -196.101907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.101907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.900478 (E_RNA)
where:
Base-Base interactions energy: -127.667
where: short stacking energy: -33.496
Base-Backbone interact. energy: -0.618
local terms energy: -71.615172
where:
bonds (distance) C4'-P energy: -16.921
bonds (distance) P-C4' energy: -19.058
flat angles C4'-P-C4' energy: -15.583
flat angles P-C4'-P energy: -8.512
tors. eta vs tors. theta energy: -11.541
Dist. restrs. and SS energy: 3.799 (S_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: 47
Temperature: 1.350000
Total energy: -210.271457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.271457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.434888 (E_RNA)
where:
Base-Base interactions energy: -146.803
where: short stacking energy: -49.998
Base-Backbone interact. energy: -0.297
local terms energy: -65.334635
where:
bonds (distance) C4'-P energy: -11.594
bonds (distance) P-C4' energy: -16.408
flat angles C4'-P-C4' energy: -16.028
flat angles P-C4'-P energy: -12.937
tors. eta vs tors. theta energy: -8.368
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: 10
=====================================
Write number: 48
Temperature: 0.900000
Total energy: -315.296148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.296148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.350487 (E_RNA)
where:
Base-Base interactions energy: -223.264
where: short stacking energy: -84.170
Base-Backbone interact. energy: -1.018
local terms energy: -91.068504
where:
bonds (distance) C4'-P energy: -16.932
bonds (distance) P-C4' energy: -20.303
flat angles C4'-P-C4' energy: -22.015
flat angles P-C4'-P energy: -14.747
tors. eta vs tors. theta energy: -17.072
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: 3
=====================================
Write number: 48
Temperature: 0.950000
Total energy: -301.153884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.153884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.244133 (E_RNA)
where:
Base-Base interactions energy: -218.443
where: short stacking energy: -90.528
Base-Backbone interact. energy: -0.219
local terms energy: -82.582327
where:
bonds (distance) C4'-P energy: -15.003
bonds (distance) P-C4' energy: -19.774
flat angles C4'-P-C4' energy: -18.399
flat angles P-C4'-P energy: -9.690
tors. eta vs tors. theta energy: -19.716
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: 4
=====================================
Write number: 48
Temperature: 1.000000
Total energy: -303.436084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.436084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.835956 (E_RNA)
where:
Base-Base interactions energy: -216.858
where: short stacking energy: -87.815
Base-Backbone interact. energy: -0.523
local terms energy: -86.455197
where:
bonds (distance) C4'-P energy: -14.412
bonds (distance) P-C4' energy: -18.458
flat angles C4'-P-C4' energy: -19.648
flat angles P-C4'-P energy: -16.196
tors. eta vs tors. theta energy: -17.741
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: 5
=====================================
Write number: 48
Temperature: 1.050000
Total energy: -277.237435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.237435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.421207 (E_RNA)
where:
Base-Base interactions energy: -198.213
where: short stacking energy: -72.080
Base-Backbone interact. energy: -0.313
local terms energy: -78.895307
where:
bonds (distance) C4'-P energy: -17.245
bonds (distance) P-C4' energy: -20.520
flat angles C4'-P-C4' energy: -18.199
flat angles P-C4'-P energy: -8.720
tors. eta vs tors. theta energy: -14.212
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: 48
Temperature: 1.100000
Total energy: -264.100379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.100379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.394932 (E_RNA)
where:
Base-Base interactions energy: -182.957
where: short stacking energy: -65.314
Base-Backbone interact. energy: -0.455
local terms energy: -80.982346
where:
bonds (distance) C4'-P energy: -16.464
bonds (distance) P-C4' energy: -17.208
flat angles C4'-P-C4' energy: -18.498
flat angles P-C4'-P energy: -12.386
tors. eta vs tors. theta energy: -16.427
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: 48
Temperature: 1.150000
Total energy: -246.172711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.172711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.660205 (E_RNA)
where:
Base-Base interactions energy: -169.896
where: short stacking energy: -75.501
Base-Backbone interact. energy: -0.428
local terms energy: -77.336087
where:
bonds (distance) C4'-P energy: -16.918
bonds (distance) P-C4' energy: -10.481
flat angles C4'-P-C4' energy: -16.680
flat angles P-C4'-P energy: -16.699
tors. eta vs tors. theta energy: -16.559
Dist. restrs. and SS energy: 1.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 48
Temperature: 1.200000
Total energy: -256.470566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.470566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.905988 (E_RNA)
where:
Base-Base interactions energy: -183.912
where: short stacking energy: -67.611
Base-Backbone interact. energy: -0.656
local terms energy: -72.337880
where:
bonds (distance) C4'-P energy: -18.751
bonds (distance) P-C4' energy: -14.464
flat angles C4'-P-C4' energy: -15.139
flat angles P-C4'-P energy: -12.223
tors. eta vs tors. theta energy: -11.761
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 48
Temperature: 1.250000
Total energy: -251.303471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.303471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.819356 (E_RNA)
where:
Base-Base interactions energy: -183.558
where: short stacking energy: -62.194
Base-Backbone interact. energy: -0.257
local terms energy: -68.004722
where:
bonds (distance) C4'-P energy: -14.000
bonds (distance) P-C4' energy: -19.116
flat angles C4'-P-C4' energy: -12.315
flat angles P-C4'-P energy: -6.627
tors. eta vs tors. theta energy: -15.946
Dist. restrs. and SS energy: 0.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 48
Temperature: 1.300000
Total energy: -223.862226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.862226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.339531 (E_RNA)
where:
Base-Base interactions energy: -151.761
where: short stacking energy: -70.702
Base-Backbone interact. energy: -0.350
local terms energy: -76.228015
where:
bonds (distance) C4'-P energy: -16.719
bonds (distance) P-C4' energy: -21.066
flat angles C4'-P-C4' energy: -15.427
flat angles P-C4'-P energy: -14.670
tors. eta vs tors. theta energy: -8.346
Dist. restrs. and SS energy: 4.477 (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: 9
=====================================
Write number: 48
Temperature: 1.350000
Total energy: -204.343399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.343399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.743985 (E_RNA)
where:
Base-Base interactions energy: -132.720
where: short stacking energy: -54.561
Base-Backbone interact. energy: 0.918
local terms energy: -77.941143
where:
bonds (distance) C4'-P energy: -19.558
bonds (distance) P-C4' energy: -20.749
flat angles C4'-P-C4' energy: -14.968
flat angles P-C4'-P energy: -9.844
tors. eta vs tors. theta energy: -12.823
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: 1, replica: 10
=====================================
Write number: 49
Temperature: 0.900000
Total energy: -299.955712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.955712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.204633 (E_RNA)
where:
Base-Base interactions energy: -211.184
where: short stacking energy: -73.518
Base-Backbone interact. energy: -0.603
local terms energy: -88.416702
where:
bonds (distance) C4'-P energy: -17.479
bonds (distance) P-C4' energy: -20.326
flat angles C4'-P-C4' energy: -17.747
flat angles P-C4'-P energy: -16.929
tors. eta vs tors. theta energy: -15.935
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: 4
=====================================
Write number: 49
Temperature: 0.950000
Total energy: -308.967566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.967566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.398250 (E_RNA)
where:
Base-Base interactions energy: -216.501
where: short stacking energy: -89.819
Base-Backbone interact. energy: -0.684
local terms energy: -92.213195
where:
bonds (distance) C4'-P energy: -18.528
bonds (distance) P-C4' energy: -18.183
flat angles C4'-P-C4' energy: -22.548
flat angles P-C4'-P energy: -14.657
tors. eta vs tors. theta energy: -18.297
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: 3
=====================================
Write number: 49
Temperature: 1.000000
Total energy: -299.451726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.451726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.830956 (E_RNA)
where:
Base-Base interactions energy: -216.036
where: short stacking energy: -88.720
Base-Backbone interact. energy: 1.305
local terms energy: -85.100714
where:
bonds (distance) C4'-P energy: -10.380
bonds (distance) P-C4' energy: -20.110
flat angles C4'-P-C4' energy: -18.821
flat angles P-C4'-P energy: -15.345
tors. eta vs tors. theta energy: -20.444
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: 8
=====================================
Write number: 49
Temperature: 1.050000
Total energy: -267.176813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.176813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.176813 (E_RNA)
where:
Base-Base interactions energy: -196.813
where: short stacking energy: -64.200
Base-Backbone interact. energy: -0.434
local terms energy: -69.929850
where:
bonds (distance) C4'-P energy: -18.524
bonds (distance) P-C4' energy: -19.781
flat angles C4'-P-C4' energy: -12.909
flat angles P-C4'-P energy: -5.272
tors. eta vs tors. theta energy: -13.445
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: 5, replica: 5
=====================================
Write number: 49
Temperature: 1.100000
Total energy: -284.659850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.659850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.685525 (E_RNA)
where:
Base-Base interactions energy: -201.868
where: short stacking energy: -71.776
Base-Backbone interact. energy: -1.125
local terms energy: -81.692620
where:
bonds (distance) C4'-P energy: -13.668
bonds (distance) P-C4' energy: -23.019
flat angles C4'-P-C4' energy: -20.391
flat angles P-C4'-P energy: -12.455
tors. eta vs tors. theta energy: -12.161
Dist. restrs. and SS energy: 0.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 49
Temperature: 1.150000
Total energy: -261.263318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.263318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.463610 (E_RNA)
where:
Base-Base interactions energy: -184.875
where: short stacking energy: -73.243
Base-Backbone interact. energy: -0.522
local terms energy: -76.067285
where:
bonds (distance) C4'-P energy: -18.522
bonds (distance) P-C4' energy: -12.414
flat angles C4'-P-C4' energy: -20.067
flat angles P-C4'-P energy: -9.654
tors. eta vs tors. theta energy: -15.410
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 49
Temperature: 1.200000
Total energy: -222.441890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.441890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.604249 (E_RNA)
where:
Base-Base interactions energy: -155.746
where: short stacking energy: -58.311
Base-Backbone interact. energy: 2.252
local terms energy: -69.110109
where:
bonds (distance) C4'-P energy: -10.624
bonds (distance) P-C4' energy: -19.083
flat angles C4'-P-C4' energy: -18.169
flat angles P-C4'-P energy: -11.644
tors. eta vs tors. theta energy: -9.590
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 49
Temperature: 1.250000
Total energy: -223.923992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.923992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.547725 (E_RNA)
where:
Base-Base interactions energy: -148.423
where: short stacking energy: -57.098
Base-Backbone interact. energy: -0.440
local terms energy: -78.685126
where:
bonds (distance) C4'-P energy: -14.914
bonds (distance) P-C4' energy: -21.538
flat angles C4'-P-C4' energy: -20.184
flat angles P-C4'-P energy: -11.973
tors. eta vs tors. theta energy: -10.075
Dist. restrs. and SS energy: 3.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 49
Temperature: 1.300000
Total energy: -214.648930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.648930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.320616 (E_RNA)
where:
Base-Base interactions energy: -150.706
where: short stacking energy: -57.159
Base-Backbone interact. energy: -0.457
local terms energy: -64.157909
where:
bonds (distance) C4'-P energy: -10.237
bonds (distance) P-C4' energy: -18.531
flat angles C4'-P-C4' energy: -16.863
flat angles P-C4'-P energy: -11.158
tors. eta vs tors. theta energy: -7.370
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: 10, replica: 9
=====================================
Write number: 49
Temperature: 1.350000
Total energy: -186.972885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.972885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.462026 (E_RNA)
where:
Base-Base interactions energy: -144.628
where: short stacking energy: -44.806
Base-Backbone interact. energy: -1.636
local terms energy: -52.197824
where:
bonds (distance) C4'-P energy: -10.479
bonds (distance) P-C4' energy: -19.836
flat angles C4'-P-C4' energy: -6.782
flat angles P-C4'-P energy: -6.576
tors. eta vs tors. theta energy: -8.526
Dist. restrs. and SS energy: 11.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 50
Temperature: 0.900000
Total energy: -309.955022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.955022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.222325 (E_RNA)
where:
Base-Base interactions energy: -218.383
where: short stacking energy: -86.065
Base-Backbone interact. energy: -0.072
local terms energy: -91.767051
where:
bonds (distance) C4'-P energy: -21.086
bonds (distance) P-C4' energy: -16.230
flat angles C4'-P-C4' energy: -22.912
flat angles P-C4'-P energy: -11.816
tors. eta vs tors. theta energy: -19.723
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 50
Temperature: 0.950000
Total energy: -298.496760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.496760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.511350 (E_RNA)
where:
Base-Base interactions energy: -207.668
where: short stacking energy: -74.853
Base-Backbone interact. energy: -0.736
local terms energy: -90.107216
where:
bonds (distance) C4'-P energy: -20.386
bonds (distance) P-C4' energy: -22.447
flat angles C4'-P-C4' energy: -20.766
flat angles P-C4'-P energy: -11.327
tors. eta vs tors. theta energy: -15.182
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 50
Temperature: 1.000000
Total energy: -273.841552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.841552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.144174 (E_RNA)
where:
Base-Base interactions energy: -200.925
where: short stacking energy: -69.914
Base-Backbone interact. energy: -0.711
local terms energy: -72.508235
where:
bonds (distance) C4'-P energy: -18.142
bonds (distance) P-C4' energy: -18.903
flat angles C4'-P-C4' energy: -17.877
flat angles P-C4'-P energy: -2.564
tors. eta vs tors. theta energy: -15.023
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: 3
=====================================
Write number: 50
Temperature: 1.050000
Total energy: -303.768247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.768247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.138190 (E_RNA)
where:
Base-Base interactions energy: -223.944
where: short stacking energy: -89.744
Base-Backbone interact. energy: -0.572
local terms energy: -79.622243
where:
bonds (distance) C4'-P energy: -16.118
bonds (distance) P-C4' energy: -15.547
flat angles C4'-P-C4' energy: -13.976
flat angles P-C4'-P energy: -11.916
tors. eta vs tors. theta energy: -22.066
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: 5
=====================================
Write number: 50
Temperature: 1.100000
Total energy: -292.341101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.341101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.825901 (E_RNA)
where:
Base-Base interactions energy: -209.453
where: short stacking energy: -84.059
Base-Backbone interact. energy: -0.322
local terms energy: -83.051031
where:
bonds (distance) C4'-P energy: -19.189
bonds (distance) P-C4' energy: -16.231
flat angles C4'-P-C4' energy: -20.802
flat angles P-C4'-P energy: -9.502
tors. eta vs tors. theta energy: -17.327
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: 7
=====================================
Write number: 50
Temperature: 1.150000
Total energy: -253.660964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.660964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.951076 (E_RNA)
where:
Base-Base interactions energy: -174.031
where: short stacking energy: -67.472
Base-Backbone interact. energy: -0.748
local terms energy: -79.172380
where:
bonds (distance) C4'-P energy: -21.123
bonds (distance) P-C4' energy: -20.421
flat angles C4'-P-C4' energy: -17.351
flat angles P-C4'-P energy: -10.016
tors. eta vs tors. theta energy: -10.261
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: 6
=====================================
Write number: 50
Temperature: 1.200000
Total energy: -229.774199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.774199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.809040 (E_RNA)
where:
Base-Base interactions energy: -152.913
where: short stacking energy: -54.097
Base-Backbone interact. energy: -0.593
local terms energy: -77.302999
where:
bonds (distance) C4'-P energy: -20.954
bonds (distance) P-C4' energy: -18.766
flat angles C4'-P-C4' energy: -14.402
flat angles P-C4'-P energy: -11.488
tors. eta vs tors. theta energy: -11.693
Dist. restrs. and SS energy: 1.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 50
Temperature: 1.250000
Total energy: -222.594866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.594866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.669828 (E_RNA)
where:
Base-Base interactions energy: -159.849
where: short stacking energy: -58.623
Base-Backbone interact. energy: -0.410
local terms energy: -65.410378
where:
bonds (distance) C4'-P energy: -15.261
bonds (distance) P-C4' energy: -13.407
flat angles C4'-P-C4' energy: -14.940
flat angles P-C4'-P energy: -12.226
tors. eta vs tors. theta energy: -9.576
Dist. restrs. and SS energy: 3.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 50
Temperature: 1.300000
Total energy: -194.052752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.052752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.415103 (E_RNA)
where:
Base-Base interactions energy: -134.757
where: short stacking energy: -57.752
Base-Backbone interact. energy: -1.132
local terms energy: -64.526466
where:
bonds (distance) C4'-P energy: -13.551
bonds (distance) P-C4' energy: -15.118
flat angles C4'-P-C4' energy: -18.283
flat angles P-C4'-P energy: -5.641
tors. eta vs tors. theta energy: -11.933
Dist. restrs. and SS energy: 6.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 50
Temperature: 1.350000
Total energy: -224.123408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.123408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.226199 (E_RNA)
where:
Base-Base interactions energy: -151.465
where: short stacking energy: -45.049
Base-Backbone interact. energy: -0.443
local terms energy: -72.318817
where:
bonds (distance) C4'-P energy: -15.966
bonds (distance) P-C4' energy: -19.436
flat angles C4'-P-C4' energy: -15.996
flat angles P-C4'-P energy: -10.222
tors. eta vs tors. theta energy: -10.699
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 51
Temperature: 0.900000
Total energy: -308.089376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.089376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.441845 (E_RNA)
where:
Base-Base interactions energy: -213.677
where: short stacking energy: -84.306
Base-Backbone interact. energy: -1.271
local terms energy: -93.494115
where:
bonds (distance) C4'-P energy: -17.352
bonds (distance) P-C4' energy: -20.590
flat angles C4'-P-C4' energy: -22.069
flat angles P-C4'-P energy: -14.748
tors. eta vs tors. theta energy: -18.735
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 51
Temperature: 0.950000
Total energy: -310.002424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.002424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.002424 (E_RNA)
where:
Base-Base interactions energy: -212.802
where: short stacking energy: -79.790
Base-Backbone interact. energy: -1.247
local terms energy: -95.953067
where:
bonds (distance) C4'-P energy: -20.091
bonds (distance) P-C4' energy: -20.295
flat angles C4'-P-C4' energy: -22.425
flat angles P-C4'-P energy: -13.185
tors. eta vs tors. theta energy: -19.958
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 51
Temperature: 1.000000
Total energy: -281.452403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.452403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.545030 (E_RNA)
where:
Base-Base interactions energy: -204.891
where: short stacking energy: -67.481
Base-Backbone interact. energy: -1.321
local terms energy: -75.332551
where:
bonds (distance) C4'-P energy: -14.811
bonds (distance) P-C4' energy: -16.937
flat angles C4'-P-C4' energy: -18.044
flat angles P-C4'-P energy: -10.463
tors. eta vs tors. theta energy: -15.078
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: 3
=====================================
Write number: 51
Temperature: 1.050000
Total energy: -300.843273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.843273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.130221 (E_RNA)
where:
Base-Base interactions energy: -213.869
where: short stacking energy: -88.948
Base-Backbone interact. energy: -0.407
local terms energy: -86.854733
where:
bonds (distance) C4'-P energy: -20.204
bonds (distance) P-C4' energy: -14.518
flat angles C4'-P-C4' energy: -18.094
flat angles P-C4'-P energy: -10.591
tors. eta vs tors. theta energy: -23.447
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: 5
=====================================
Write number: 51
Temperature: 1.100000
Total energy: -285.711394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.711394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.774709 (E_RNA)
where:
Base-Base interactions energy: -205.052
where: short stacking energy: -76.818
Base-Backbone interact. energy: -0.316
local terms energy: -80.406925
where:
bonds (distance) C4'-P energy: -15.618
bonds (distance) P-C4' energy: -18.167
flat angles C4'-P-C4' energy: -15.554
flat angles P-C4'-P energy: -13.778
tors. eta vs tors. theta energy: -17.291
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 51
Temperature: 1.150000
Total energy: -263.161617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.161617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.664421 (E_RNA)
where:
Base-Base interactions energy: -186.158
where: short stacking energy: -72.766
Base-Backbone interact. energy: -0.882
local terms energy: -76.624069
where:
bonds (distance) C4'-P energy: -14.319
bonds (distance) P-C4' energy: -22.581
flat angles C4'-P-C4' energy: -14.970
flat angles P-C4'-P energy: -11.809
tors. eta vs tors. theta energy: -12.945
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: 6
=====================================
Write number: 51
Temperature: 1.200000
Total energy: -240.281394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.281394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.952310 (E_RNA)
where:
Base-Base interactions energy: -167.921
where: short stacking energy: -62.674
Base-Backbone interact. energy: -1.102
local terms energy: -73.929018
where:
bonds (distance) C4'-P energy: -14.668
bonds (distance) P-C4' energy: -16.832
flat angles C4'-P-C4' energy: -17.524
flat angles P-C4'-P energy: -12.665
tors. eta vs tors. theta energy: -12.239
Dist. restrs. and SS energy: 2.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 51
Temperature: 1.250000
Total energy: -226.031837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.031837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.609015 (E_RNA)
where:
Base-Base interactions energy: -155.481
where: short stacking energy: -62.863
Base-Backbone interact. energy: -0.314
local terms energy: -73.814470
where:
bonds (distance) C4'-P energy: -20.288
bonds (distance) P-C4' energy: -17.036
flat angles C4'-P-C4' energy: -15.174
flat angles P-C4'-P energy: -7.249
tors. eta vs tors. theta energy: -14.068
Dist. restrs. and SS energy: 3.577 (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: 9
=====================================
Write number: 51
Temperature: 1.300000
Total energy: -201.432752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.432752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.604449 (E_RNA)
where:
Base-Base interactions energy: -135.926
where: short stacking energy: -62.017
Base-Backbone interact. energy: -0.319
local terms energy: -72.359424
where:
bonds (distance) C4'-P energy: -15.559
bonds (distance) P-C4' energy: -17.970
flat angles C4'-P-C4' energy: -19.338
flat angles P-C4'-P energy: -6.916
tors. eta vs tors. theta energy: -12.576
Dist. restrs. and SS energy: 7.172 (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: 1
=====================================
Write number: 51
Temperature: 1.350000
Total energy: -211.877872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.877872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.136183 (E_RNA)
where:
Base-Base interactions energy: -156.259
where: short stacking energy: -54.538
Base-Backbone interact. energy: -0.368
local terms energy: -55.509041
where:
bonds (distance) C4'-P energy: -14.535
bonds (distance) P-C4' energy: -16.075
flat angles C4'-P-C4' energy: -8.072
flat angles P-C4'-P energy: -5.830
tors. eta vs tors. theta energy: -10.998
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: 1, replica: 4
=====================================
Write number: 52
Temperature: 0.900000
Total energy: -309.642492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.642492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.771571 (E_RNA)
where:
Base-Base interactions energy: -227.454
where: short stacking energy: -89.200
Base-Backbone interact. energy: 1.047
local terms energy: -83.364775
where:
bonds (distance) C4'-P energy: -18.992
bonds (distance) P-C4' energy: -14.164
flat angles C4'-P-C4' energy: -21.639
flat angles P-C4'-P energy: -11.182
tors. eta vs tors. theta energy: -17.388
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: 10
=====================================
Write number: 52
Temperature: 0.950000
Total energy: -311.254246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.254246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.254246 (E_RNA)
where:
Base-Base interactions energy: -217.703
where: short stacking energy: -82.592
Base-Backbone interact. energy: -0.693
local terms energy: -92.858174
where:
bonds (distance) C4'-P energy: -19.165
bonds (distance) P-C4' energy: -19.083
flat angles C4'-P-C4' energy: -17.341
flat angles P-C4'-P energy: -14.936
tors. eta vs tors. theta energy: -22.334
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 52
Temperature: 1.000000
Total energy: -308.931841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.931841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.959714 (E_RNA)
where:
Base-Base interactions energy: -216.016
where: short stacking energy: -80.930
Base-Backbone interact. energy: -0.316
local terms energy: -92.627899
where:
bonds (distance) C4'-P energy: -20.337
bonds (distance) P-C4' energy: -19.465
flat angles C4'-P-C4' energy: -15.448
flat angles P-C4'-P energy: -16.835
tors. eta vs tors. theta energy: -20.542
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: 4, replica: 8
=====================================
Write number: 52
Temperature: 1.050000
Total energy: -282.291207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.291207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.504969 (E_RNA)
where:
Base-Base interactions energy: -209.621
where: short stacking energy: -75.465
Base-Backbone interact. energy: 2.080
local terms energy: -74.964065
where:
bonds (distance) C4'-P energy: -16.317
bonds (distance) P-C4' energy: -20.649
flat angles C4'-P-C4' energy: -14.884
flat angles P-C4'-P energy: -6.976
tors. eta vs tors. theta energy: -16.138
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 52
Temperature: 1.100000
Total energy: -262.465507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.465507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.561789 (E_RNA)
where:
Base-Base interactions energy: -189.566
where: short stacking energy: -66.266
Base-Backbone interact. energy: -0.634
local terms energy: -72.361017
where:
bonds (distance) C4'-P energy: -7.652
bonds (distance) P-C4' energy: -18.699
flat angles C4'-P-C4' energy: -18.473
flat angles P-C4'-P energy: -14.163
tors. eta vs tors. theta energy: -13.374
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 52
Temperature: 1.150000
Total energy: -284.213866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.213866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.402561 (E_RNA)
where:
Base-Base interactions energy: -203.054
where: short stacking energy: -81.023
Base-Backbone interact. energy: -0.327
local terms energy: -81.021167
where:
bonds (distance) C4'-P energy: -17.050
bonds (distance) P-C4' energy: -16.307
flat angles C4'-P-C4' energy: -17.817
flat angles P-C4'-P energy: -9.869
tors. eta vs tors. theta energy: -19.978
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: 2
=====================================
Write number: 52
Temperature: 1.200000
Total energy: -228.729435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.729435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.382811 (E_RNA)
where:
Base-Base interactions energy: -166.353
where: short stacking energy: -60.384
Base-Backbone interact. energy: -0.402
local terms energy: -65.627963
where:
bonds (distance) C4'-P energy: -12.102
bonds (distance) P-C4' energy: -17.481
flat angles C4'-P-C4' energy: -16.879
flat angles P-C4'-P energy: -7.944
tors. eta vs tors. theta energy: -11.223
Dist. restrs. and SS energy: 3.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 52
Temperature: 1.250000
Total energy: -253.962958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.962958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.814903 (E_RNA)
where:
Base-Base interactions energy: -182.492
where: short stacking energy: -73.431
Base-Backbone interact. energy: 0.682
local terms energy: -73.004903
where:
bonds (distance) C4'-P energy: -15.187
bonds (distance) P-C4' energy: -19.425
flat angles C4'-P-C4' energy: -13.765
flat angles P-C4'-P energy: -14.532
tors. eta vs tors. theta energy: -10.096
Dist. restrs. and SS energy: 0.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 52
Temperature: 1.300000
Total energy: -196.752021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.752021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.890608 (E_RNA)
where:
Base-Base interactions energy: -134.639
where: short stacking energy: -47.505
Base-Backbone interact. energy: 1.953
local terms energy: -65.204401
where:
bonds (distance) C4'-P energy: -18.757
bonds (distance) P-C4' energy: -14.605
flat angles C4'-P-C4' energy: -14.661
flat angles P-C4'-P energy: -9.331
tors. eta vs tors. theta energy: -7.850
Dist. restrs. and SS energy: 1.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 52
Temperature: 1.350000
Total energy: -222.600636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.600636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.327249 (E_RNA)
where:
Base-Base interactions energy: -158.747
where: short stacking energy: -52.319
Base-Backbone interact. energy: 0.925
local terms energy: -65.505373
where:
bonds (distance) C4'-P energy: -15.572
bonds (distance) P-C4' energy: -19.859
flat angles C4'-P-C4' energy: -13.395
flat angles P-C4'-P energy: -6.804
tors. eta vs tors. theta energy: -9.877
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: 1, replica: 4
=====================================
Write number: 53
Temperature: 0.900000
Total energy: -308.484252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.484252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.672838 (E_RNA)
where:
Base-Base interactions energy: -211.025
where: short stacking energy: -80.179
Base-Backbone interact. energy: -1.935
local terms energy: -95.713413
where:
bonds (distance) C4'-P energy: -21.782
bonds (distance) P-C4' energy: -21.049
flat angles C4'-P-C4' energy: -18.599
flat angles P-C4'-P energy: -17.881
tors. eta vs tors. theta energy: -16.402
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 53
Temperature: 0.950000
Total energy: -322.137789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.137789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.150563 (E_RNA)
where:
Base-Base interactions energy: -233.739
where: short stacking energy: -96.134
Base-Backbone interact. energy: -0.439
local terms energy: -87.972452
where:
bonds (distance) C4'-P energy: -17.845
bonds (distance) P-C4' energy: -18.073
flat angles C4'-P-C4' energy: -17.415
flat angles P-C4'-P energy: -12.053
tors. eta vs tors. theta energy: -22.587
Dist. restrs. and SS energy: 0.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 53
Temperature: 1.000000
Total energy: -295.570750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.570750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.796781 (E_RNA)
where:
Base-Base interactions energy: -215.967
where: short stacking energy: -75.737
Base-Backbone interact. energy: -0.154
local terms energy: -79.676329
where:
bonds (distance) C4'-P energy: -16.557
bonds (distance) P-C4' energy: -22.011
flat angles C4'-P-C4' energy: -11.366
flat angles P-C4'-P energy: -13.068
tors. eta vs tors. theta energy: -16.674
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: 7
=====================================
Write number: 53
Temperature: 1.050000
Total energy: -281.491741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.491741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.772725 (E_RNA)
where:
Base-Base interactions energy: -211.720
where: short stacking energy: -75.772
Base-Backbone interact. energy: 0.375
local terms energy: -70.428349
where:
bonds (distance) C4'-P energy: -11.685
bonds (distance) P-C4' energy: -19.368
flat angles C4'-P-C4' energy: -16.354
flat angles P-C4'-P energy: -12.502
tors. eta vs tors. theta energy: -10.519
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 53
Temperature: 1.100000
Total energy: -267.299674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.299674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.361544 (E_RNA)
where:
Base-Base interactions energy: -194.964
where: short stacking energy: -74.301
Base-Backbone interact. energy: 1.783
local terms energy: -74.181062
where:
bonds (distance) C4'-P energy: -13.769
bonds (distance) P-C4' energy: -22.427
flat angles C4'-P-C4' energy: -11.013
flat angles P-C4'-P energy: -8.261
tors. eta vs tors. theta energy: -18.712
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 53
Temperature: 1.150000
Total energy: -257.868197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.868197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.479213 (E_RNA)
where:
Base-Base interactions energy: -176.466
where: short stacking energy: -70.524
Base-Backbone interact. energy: -1.758
local terms energy: -83.255033
where:
bonds (distance) C4'-P energy: -19.960
bonds (distance) P-C4' energy: -19.706
flat angles C4'-P-C4' energy: -12.735
flat angles P-C4'-P energy: -9.009
tors. eta vs tors. theta energy: -21.845
Dist. restrs. and SS energy: 3.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 53
Temperature: 1.200000
Total energy: -278.126470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.126470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.238038 (E_RNA)
where:
Base-Base interactions energy: -198.144
where: short stacking energy: -69.184
Base-Backbone interact. energy: 0.320
local terms energy: -80.413622
where:
bonds (distance) C4'-P energy: -21.058
bonds (distance) P-C4' energy: -14.685
flat angles C4'-P-C4' energy: -19.590
flat angles P-C4'-P energy: -11.905
tors. eta vs tors. theta energy: -13.175
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 53
Temperature: 1.250000
Total energy: -238.886417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.886417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.953612 (E_RNA)
where:
Base-Base interactions energy: -184.225
where: short stacking energy: -62.107
Base-Backbone interact. energy: -0.096
local terms energy: -54.633206
where:
bonds (distance) C4'-P energy: -18.287
bonds (distance) P-C4' energy: -6.470
flat angles C4'-P-C4' energy: -10.533
flat angles P-C4'-P energy: -8.642
tors. eta vs tors. theta energy: -10.701
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: 9, replica: 9
=====================================
Write number: 53
Temperature: 1.300000
Total energy: -197.888316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.888316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.411145 (E_RNA)
where:
Base-Base interactions energy: -142.834
where: short stacking energy: -50.614
Base-Backbone interact. energy: -0.799
local terms energy: -56.778562
where:
bonds (distance) C4'-P energy: -9.237
bonds (distance) P-C4' energy: -16.702
flat angles C4'-P-C4' energy: -17.636
flat angles P-C4'-P energy: -8.595
tors. eta vs tors. theta energy: -4.608
Dist. restrs. and SS energy: 2.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 53
Temperature: 1.350000
Total energy: -229.170261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.170261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.385840 (E_RNA)
where:
Base-Base interactions energy: -157.397
where: short stacking energy: -56.155
Base-Backbone interact. energy: 2.923
local terms energy: -75.911393
where:
bonds (distance) C4'-P energy: -18.527
bonds (distance) P-C4' energy: -20.333
flat angles C4'-P-C4' energy: -17.380
flat angles P-C4'-P energy: -8.423
tors. eta vs tors. theta energy: -11.248
Dist. restrs. and SS energy: 1.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 54
Temperature: 0.900000
Total energy: -327.135709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.135709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.181498 (E_RNA)
where:
Base-Base interactions energy: -240.891
where: short stacking energy: -87.435
Base-Backbone interact. energy: 1.423
local terms energy: -87.713897
where:
bonds (distance) C4'-P energy: -15.445
bonds (distance) P-C4' energy: -21.422
flat angles C4'-P-C4' energy: -19.148
flat angles P-C4'-P energy: -11.176
tors. eta vs tors. theta energy: -20.523
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: 54
Temperature: 0.950000
Total energy: -299.689905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.689905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.942592 (E_RNA)
where:
Base-Base interactions energy: -208.382
where: short stacking energy: -74.955
Base-Backbone interact. energy: -0.489
local terms energy: -91.071218
where:
bonds (distance) C4'-P energy: -21.207
bonds (distance) P-C4' energy: -19.020
flat angles C4'-P-C4' energy: -20.965
flat angles P-C4'-P energy: -13.404
tors. eta vs tors. theta energy: -16.476
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 54
Temperature: 1.000000
Total energy: -301.040676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.040676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.345049 (E_RNA)
where:
Base-Base interactions energy: -213.400
where: short stacking energy: -81.777
Base-Backbone interact. energy: -0.901
local terms energy: -87.044142
where:
bonds (distance) C4'-P energy: -18.063
bonds (distance) P-C4' energy: -16.586
flat angles C4'-P-C4' energy: -11.077
flat angles P-C4'-P energy: -19.300
tors. eta vs tors. theta energy: -22.018
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: 7
=====================================
Write number: 54
Temperature: 1.050000
Total energy: -280.755147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.755147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.993357 (E_RNA)
where:
Base-Base interactions energy: -208.004
where: short stacking energy: -78.833
Base-Backbone interact. energy: 0.434
local terms energy: -73.423127
where:
bonds (distance) C4'-P energy: -21.884
bonds (distance) P-C4' energy: -16.407
flat angles C4'-P-C4' energy: -16.585
flat angles P-C4'-P energy: -8.341
tors. eta vs tors. theta energy: -10.206
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: 2
=====================================
Write number: 54
Temperature: 1.100000
Total energy: -267.029232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.029232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.451336 (E_RNA)
where:
Base-Base interactions energy: -191.430
where: short stacking energy: -79.540
Base-Backbone interact. energy: -0.244
local terms energy: -78.777834
where:
bonds (distance) C4'-P energy: -13.733
bonds (distance) P-C4' energy: -18.755
flat angles C4'-P-C4' energy: -17.742
flat angles P-C4'-P energy: -10.802
tors. eta vs tors. theta energy: -17.746
Dist. restrs. and SS energy: 3.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 54
Temperature: 1.150000
Total energy: -266.226547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.226547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.865157 (E_RNA)
where:
Base-Base interactions energy: -196.138
where: short stacking energy: -68.298
Base-Backbone interact. energy: 4.113
local terms energy: -74.840975
where:
bonds (distance) C4'-P energy: -20.168
bonds (distance) P-C4' energy: -19.756
flat angles C4'-P-C4' energy: -11.917
flat angles P-C4'-P energy: -3.499
tors. eta vs tors. theta energy: -19.501
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: 7, replica: 6
=====================================
Write number: 54
Temperature: 1.200000
Total energy: -244.201840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.201840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.944458 (E_RNA)
where:
Base-Base interactions energy: -170.074
where: short stacking energy: -67.578
Base-Backbone interact. energy: -0.248
local terms energy: -74.622725
where:
bonds (distance) C4'-P energy: -23.707
bonds (distance) P-C4' energy: -14.396
flat angles C4'-P-C4' energy: -16.563
flat angles P-C4'-P energy: -6.411
tors. eta vs tors. theta energy: -13.547
Dist. restrs. and SS energy: 0.743 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 54
Temperature: 1.250000
Total energy: -247.803062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.803062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.511568 (E_RNA)
where:
Base-Base interactions energy: -173.350
where: short stacking energy: -60.029
Base-Backbone interact. energy: -0.376
local terms energy: -74.785501
where:
bonds (distance) C4'-P energy: -16.540
bonds (distance) P-C4' energy: -15.709
flat angles C4'-P-C4' energy: -18.219
flat angles P-C4'-P energy: -12.247
tors. eta vs tors. theta energy: -12.071
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: 1
=====================================
Write number: 54
Temperature: 1.300000
Total energy: -223.851699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.851699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.784587 (E_RNA)
where:
Base-Base interactions energy: -162.826
where: short stacking energy: -60.880
Base-Backbone interact. energy: -0.907
local terms energy: -61.051514
where:
bonds (distance) C4'-P energy: -11.995
bonds (distance) P-C4' energy: -12.820
flat angles C4'-P-C4' energy: -18.033
flat angles P-C4'-P energy: -7.638
tors. eta vs tors. theta energy: -10.566
Dist. restrs. and SS energy: 0.933 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 54
Temperature: 1.350000
Total energy: -214.714433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.714433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.093449 (E_RNA)
where:
Base-Base interactions energy: -159.367
where: short stacking energy: -61.506
Base-Backbone interact. energy: -0.780
local terms energy: -54.946474
where:
bonds (distance) C4'-P energy: -20.865
bonds (distance) P-C4' energy: -18.566
flat angles C4'-P-C4' energy: -7.693
flat angles P-C4'-P energy: -1.064
tors. eta vs tors. theta energy: -6.758
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 55
Temperature: 0.900000
Total energy: -339.060999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.060999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.078893 (E_RNA)
where:
Base-Base interactions energy: -243.756
where: short stacking energy: -95.950
Base-Backbone interact. energy: 0.736
local terms energy: -96.058413
where:
bonds (distance) C4'-P energy: -19.223
bonds (distance) P-C4' energy: -23.874
flat angles C4'-P-C4' energy: -17.858
flat angles P-C4'-P energy: -13.736
tors. eta vs tors. theta energy: -21.367
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: 3
=====================================
Write number: 55
Temperature: 0.950000
Total energy: -302.844033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.844033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.998697 (E_RNA)
where:
Base-Base interactions energy: -212.794
where: short stacking energy: -88.990
Base-Backbone interact. energy: 0.281
local terms energy: -90.485114
where:
bonds (distance) C4'-P energy: -17.862
bonds (distance) P-C4' energy: -18.849
flat angles C4'-P-C4' energy: -19.137
flat angles P-C4'-P energy: -14.107
tors. eta vs tors. theta energy: -20.530
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: 4
=====================================
Write number: 55
Temperature: 1.000000
Total energy: -297.700222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.700222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.909231 (E_RNA)
where:
Base-Base interactions energy: -211.406
where: short stacking energy: -80.083
Base-Backbone interact. energy: -0.508
local terms energy: -85.995046
where:
bonds (distance) C4'-P energy: -15.638
bonds (distance) P-C4' energy: -19.738
flat angles C4'-P-C4' energy: -21.619
flat angles P-C4'-P energy: -12.707
tors. eta vs tors. theta energy: -16.294
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: 2
=====================================
Write number: 55
Temperature: 1.050000
Total energy: -268.867706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.867706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.941105 (E_RNA)
where:
Base-Base interactions energy: -186.760
where: short stacking energy: -65.487
Base-Backbone interact. energy: -0.568
local terms energy: -83.613254
where:
bonds (distance) C4'-P energy: -16.569
bonds (distance) P-C4' energy: -20.631
flat angles C4'-P-C4' energy: -20.684
flat angles P-C4'-P energy: -6.683
tors. eta vs tors. theta energy: -19.046
Dist. restrs. and SS energy: 2.073 (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: 7
=====================================
Write number: 55
Temperature: 1.100000
Total energy: -280.519696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.519696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.805080 (E_RNA)
where:
Base-Base interactions energy: -212.467
where: short stacking energy: -77.881
Base-Backbone interact. energy: -0.346
local terms energy: -67.992846
where:
bonds (distance) C4'-P energy: -17.837
bonds (distance) P-C4' energy: -15.631
flat angles C4'-P-C4' energy: -12.209
flat angles P-C4'-P energy: -8.754
tors. eta vs tors. theta energy: -13.563
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 55
Temperature: 1.150000
Total energy: -255.625813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.625813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.173737 (E_RNA)
where:
Base-Base interactions energy: -184.288
where: short stacking energy: -58.894
Base-Backbone interact. energy: -0.842
local terms energy: -71.044493
where:
bonds (distance) C4'-P energy: -10.059
bonds (distance) P-C4' energy: -20.870
flat angles C4'-P-C4' energy: -16.927
flat angles P-C4'-P energy: -7.085
tors. eta vs tors. theta energy: -16.103
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: 55
Temperature: 1.200000
Total energy: -257.406295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.406295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.591769 (E_RNA)
where:
Base-Base interactions energy: -194.569
where: short stacking energy: -77.257
Base-Backbone interact. energy: -0.161
local terms energy: -62.860966
where:
bonds (distance) C4'-P energy: -11.175
bonds (distance) P-C4' energy: -16.031
flat angles C4'-P-C4' energy: -17.836
flat angles P-C4'-P energy: -7.396
tors. eta vs tors. theta energy: -10.423
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 55
Temperature: 1.250000
Total energy: -229.313171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.313171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.483071 (E_RNA)
where:
Base-Base interactions energy: -161.773
where: short stacking energy: -57.952
Base-Backbone interact. energy: 0.236
local terms energy: -67.946127
where:
bonds (distance) C4'-P energy: -11.357
bonds (distance) P-C4' energy: -18.795
flat angles C4'-P-C4' energy: -18.614
flat angles P-C4'-P energy: -7.302
tors. eta vs tors. theta energy: -11.878
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 55
Temperature: 1.300000
Total energy: -260.726118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.726118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.757090 (E_RNA)
where:
Base-Base interactions energy: -185.012
where: short stacking energy: -63.322
Base-Backbone interact. energy: -0.597
local terms energy: -75.148011
where:
bonds (distance) C4'-P energy: -13.484
bonds (distance) P-C4' energy: -20.154
flat angles C4'-P-C4' energy: -17.678
flat angles P-C4'-P energy: -12.279
tors. eta vs tors. theta energy: -11.553
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: 10, replica: 9
=====================================
Write number: 55
Temperature: 1.350000
Total energy: -192.619188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.619188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.775682 (E_RNA)
where:
Base-Base interactions energy: -138.696
where: short stacking energy: -49.661
Base-Backbone interact. energy: 0.626
local terms energy: -55.705894
where:
bonds (distance) C4'-P energy: -15.654
bonds (distance) P-C4' energy: -18.120
flat angles C4'-P-C4' energy: -2.908
flat angles P-C4'-P energy: -11.273
tors. eta vs tors. theta energy: -7.752
Dist. restrs. and SS energy: 1.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 56
Temperature: 0.900000
Total energy: -322.170200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.170200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.313429 (E_RNA)
where:
Base-Base interactions energy: -226.245
where: short stacking energy: -89.348
Base-Backbone interact. energy: -0.809
local terms energy: -95.258629
where:
bonds (distance) C4'-P energy: -22.800
bonds (distance) P-C4' energy: -17.404
flat angles C4'-P-C4' energy: -19.677
flat angles P-C4'-P energy: -13.860
tors. eta vs tors. theta energy: -21.519
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: 56
Temperature: 0.950000
Total energy: -312.397260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.397260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.544359 (E_RNA)
where:
Base-Base interactions energy: -220.291
where: short stacking energy: -89.583
Base-Backbone interact. energy: -0.671
local terms energy: -91.582591
where:
bonds (distance) C4'-P energy: -17.833
bonds (distance) P-C4' energy: -19.074
flat angles C4'-P-C4' energy: -17.471
flat angles P-C4'-P energy: -14.245
tors. eta vs tors. theta energy: -22.960
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 56
Temperature: 1.000000
Total energy: -274.126803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.126803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.085794 (E_RNA)
where:
Base-Base interactions energy: -192.941
where: short stacking energy: -77.810
Base-Backbone interact. energy: 2.782
local terms energy: -85.926811
where:
bonds (distance) C4'-P energy: -15.115
bonds (distance) P-C4' energy: -18.080
flat angles C4'-P-C4' energy: -18.342
flat angles P-C4'-P energy: -12.755
tors. eta vs tors. theta energy: -21.635
Dist. restrs. and SS energy: 1.959 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 56
Temperature: 1.050000
Total energy: -297.990321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.990321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.244788 (E_RNA)
where:
Base-Base interactions energy: -215.838
where: short stacking energy: -80.611
Base-Backbone interact. energy: -0.560
local terms energy: -81.846162
where:
bonds (distance) C4'-P energy: -19.461
bonds (distance) P-C4' energy: -16.201
flat angles C4'-P-C4' energy: -19.712
flat angles P-C4'-P energy: -14.747
tors. eta vs tors. theta energy: -11.725
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: 8
=====================================
Write number: 56
Temperature: 1.100000
Total energy: -246.843823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.843823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.003505 (E_RNA)
where:
Base-Base interactions energy: -173.753
where: short stacking energy: -57.342
Base-Backbone interact. energy: -0.805
local terms energy: -72.445280
where:
bonds (distance) C4'-P energy: -17.346
bonds (distance) P-C4' energy: -15.999
flat angles C4'-P-C4' energy: -12.081
flat angles P-C4'-P energy: -9.695
tors. eta vs tors. theta energy: -17.325
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 56
Temperature: 1.150000
Total energy: -264.234482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.234482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.011516 (E_RNA)
where:
Base-Base interactions energy: -198.254
where: short stacking energy: -71.219
Base-Backbone interact. energy: -0.995
local terms energy: -65.763226
where:
bonds (distance) C4'-P energy: -12.219
bonds (distance) P-C4' energy: -16.843
flat angles C4'-P-C4' energy: -14.971
flat angles P-C4'-P energy: -10.184
tors. eta vs tors. theta energy: -11.546
Dist. restrs. and SS energy: 0.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 56
Temperature: 1.200000
Total energy: -253.473241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.473241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.560340 (E_RNA)
where:
Base-Base interactions energy: -182.636
where: short stacking energy: -69.842
Base-Backbone interact. energy: -0.394
local terms energy: -70.529651
where:
bonds (distance) C4'-P energy: -19.487
bonds (distance) P-C4' energy: -16.937
flat angles C4'-P-C4' energy: -15.366
flat angles P-C4'-P energy: -9.202
tors. eta vs tors. theta energy: -9.538
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: 8, replica: 1
=====================================
Write number: 56
Temperature: 1.250000
Total energy: -240.243216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.243216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.868372 (E_RNA)
where:
Base-Base interactions energy: -157.502
where: short stacking energy: -60.463
Base-Backbone interact. energy: -0.426
local terms energy: -82.940479
where:
bonds (distance) C4'-P energy: -20.133
bonds (distance) P-C4' energy: -13.748
flat angles C4'-P-C4' energy: -17.877
flat angles P-C4'-P energy: -16.629
tors. eta vs tors. theta energy: -14.553
Dist. restrs. and SS energy: 0.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 56
Temperature: 1.300000
Total energy: -257.057951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.057951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.296014 (E_RNA)
where:
Base-Base interactions energy: -194.046
where: short stacking energy: -72.444
Base-Backbone interact. energy: 2.882
local terms energy: -66.132047
where:
bonds (distance) C4'-P energy: -11.180
bonds (distance) P-C4' energy: -6.868
flat angles C4'-P-C4' energy: -17.789
flat angles P-C4'-P energy: -15.168
tors. eta vs tors. theta energy: -15.127
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: 9
=====================================
Write number: 56
Temperature: 1.350000
Total energy: -201.930009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.930009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.739506 (E_RNA)
where:
Base-Base interactions energy: -141.564
where: short stacking energy: -48.119
Base-Backbone interact. energy: -1.257
local terms energy: -59.918759
where:
bonds (distance) C4'-P energy: -14.764
bonds (distance) P-C4' energy: -19.490
flat angles C4'-P-C4' energy: -6.653
flat angles P-C4'-P energy: -8.180
tors. eta vs tors. theta energy: -10.831
Dist. restrs. and SS energy: 0.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 57
Temperature: 0.900000
Total energy: -334.165139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.165139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.403130 (E_RNA)
where:
Base-Base interactions energy: -241.142
where: short stacking energy: -99.463
Base-Backbone interact. energy: -0.751
local terms energy: -92.510699
where:
bonds (distance) C4'-P energy: -15.410
bonds (distance) P-C4' energy: -21.091
flat angles C4'-P-C4' energy: -19.419
flat angles P-C4'-P energy: -13.204
tors. eta vs tors. theta energy: -23.386
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: 3
=====================================
Write number: 57
Temperature: 0.950000
Total energy: -316.680406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.680406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.834378 (E_RNA)
where:
Base-Base interactions energy: -222.735
where: short stacking energy: -82.315
Base-Backbone interact. energy: -0.957
local terms energy: -93.142848
where:
bonds (distance) C4'-P energy: -17.911
bonds (distance) P-C4' energy: -14.819
flat angles C4'-P-C4' energy: -20.432
flat angles P-C4'-P energy: -15.024
tors. eta vs tors. theta energy: -24.958
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: 57
Temperature: 1.000000
Total energy: -268.007311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.007311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.838999 (E_RNA)
where:
Base-Base interactions energy: -188.053
where: short stacking energy: -80.501
Base-Backbone interact. energy: -0.129
local terms energy: -82.657280
where:
bonds (distance) C4'-P energy: -20.878
bonds (distance) P-C4' energy: -18.627
flat angles C4'-P-C4' energy: -11.239
flat angles P-C4'-P energy: -9.992
tors. eta vs tors. theta energy: -21.921
Dist. restrs. and SS energy: 2.832 (S_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: 57
Temperature: 1.050000
Total energy: -279.388976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.388976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.611531 (E_RNA)
where:
Base-Base interactions energy: -198.438
where: short stacking energy: -77.377
Base-Backbone interact. energy: -0.955
local terms energy: -80.218854
where:
bonds (distance) C4'-P energy: -18.411
bonds (distance) P-C4' energy: -19.625
flat angles C4'-P-C4' energy: -15.913
flat angles P-C4'-P energy: -5.709
tors. eta vs tors. theta energy: -20.560
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 57
Temperature: 1.100000
Total energy: -284.342514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.342514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.673895 (E_RNA)
where:
Base-Base interactions energy: -212.029
where: short stacking energy: -74.995
Base-Backbone interact. energy: -0.606
local terms energy: -72.039380
where:
bonds (distance) C4'-P energy: -13.112
bonds (distance) P-C4' energy: -17.856
flat angles C4'-P-C4' energy: -14.085
flat angles P-C4'-P energy: -12.558
tors. eta vs tors. theta energy: -14.429
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 57
Temperature: 1.150000
Total energy: -271.966370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.966370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.476695 (E_RNA)
where:
Base-Base interactions energy: -191.608
where: short stacking energy: -76.387
Base-Backbone interact. energy: -0.641
local terms energy: -80.227333
where:
bonds (distance) C4'-P energy: -15.536
bonds (distance) P-C4' energy: -19.195
flat angles C4'-P-C4' energy: -17.988
flat angles P-C4'-P energy: -12.936
tors. eta vs tors. theta energy: -14.572
Dist. restrs. and SS energy: 0.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 57
Temperature: 1.200000
Total energy: -264.538621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.538621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.708336 (E_RNA)
where:
Base-Base interactions energy: -204.438
where: short stacking energy: -75.118
Base-Backbone interact. energy: 2.685
local terms energy: -62.954593
where:
bonds (distance) C4'-P energy: -15.398
bonds (distance) P-C4' energy: -17.895
flat angles C4'-P-C4' energy: -11.252
flat angles P-C4'-P energy: -8.657
tors. eta vs tors. theta energy: -9.753
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: 5
=====================================
Write number: 57
Temperature: 1.250000
Total energy: -270.400688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.400688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.630922 (E_RNA)
where:
Base-Base interactions energy: -190.718
where: short stacking energy: -80.216
Base-Backbone interact. energy: -0.662
local terms energy: -79.250990
where:
bonds (distance) C4'-P energy: -16.375
bonds (distance) P-C4' energy: -16.688
flat angles C4'-P-C4' energy: -17.717
flat angles P-C4'-P energy: -11.897
tors. eta vs tors. theta energy: -16.574
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: 1
=====================================
Write number: 57
Temperature: 1.300000
Total energy: -237.601560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.601560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.078016 (E_RNA)
where:
Base-Base interactions energy: -169.130
where: short stacking energy: -65.418
Base-Backbone interact. energy: -0.651
local terms energy: -68.296554
where:
bonds (distance) C4'-P energy: -17.347
bonds (distance) P-C4' energy: -15.634
flat angles C4'-P-C4' energy: -11.441
flat angles P-C4'-P energy: -7.689
tors. eta vs tors. theta energy: -16.185
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: 9
=====================================
Write number: 57
Temperature: 1.350000
Total energy: -193.770347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.770347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.486692 (E_RNA)
where:
Base-Base interactions energy: -135.841
where: short stacking energy: -43.174
Base-Backbone interact. energy: 0.385
local terms energy: -59.030965
where:
bonds (distance) C4'-P energy: -18.432
bonds (distance) P-C4' energy: -12.900
flat angles C4'-P-C4' energy: -13.116
flat angles P-C4'-P energy: -7.947
tors. eta vs tors. theta energy: -6.636
Dist. restrs. and SS energy: 0.716 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 58
Temperature: 0.900000
Total energy: -321.301446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.301446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.444515 (E_RNA)
where:
Base-Base interactions energy: -224.700
where: short stacking energy: -85.413
Base-Backbone interact. energy: -0.523
local terms energy: -96.221926
where:
bonds (distance) C4'-P energy: -18.565
bonds (distance) P-C4' energy: -15.375
flat angles C4'-P-C4' energy: -20.222
flat angles P-C4'-P energy: -16.685
tors. eta vs tors. theta energy: -25.374
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 58
Temperature: 0.950000
Total energy: -323.363491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.363491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.763449 (E_RNA)
where:
Base-Base interactions energy: -229.349
where: short stacking energy: -94.666
Base-Backbone interact. energy: 1.060
local terms energy: -95.474488
where:
bonds (distance) C4'-P energy: -21.333
bonds (distance) P-C4' energy: -20.688
flat angles C4'-P-C4' energy: -18.383
flat angles P-C4'-P energy: -13.336
tors. eta vs tors. theta energy: -21.734
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: 3, replica: 8
=====================================
Write number: 58
Temperature: 1.000000
Total energy: -281.886270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.886270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.192875 (E_RNA)
where:
Base-Base interactions energy: -196.018
where: short stacking energy: -73.387
Base-Backbone interact. energy: -0.837
local terms energy: -85.337713
where:
bonds (distance) C4'-P energy: -13.747
bonds (distance) P-C4' energy: -23.473
flat angles C4'-P-C4' energy: -18.007
flat angles P-C4'-P energy: -7.932
tors. eta vs tors. theta energy: -22.179
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 58
Temperature: 1.050000
Total energy: -259.020306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.020306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.075317 (E_RNA)
where:
Base-Base interactions energy: -187.267
where: short stacking energy: -65.984
Base-Backbone interact. energy: -0.183
local terms energy: -73.626139
where:
bonds (distance) C4'-P energy: -17.931
bonds (distance) P-C4' energy: -14.084
flat angles C4'-P-C4' energy: -17.301
flat angles P-C4'-P energy: -8.783
tors. eta vs tors. theta energy: -15.528
Dist. restrs. and SS energy: 2.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 58
Temperature: 1.100000
Total energy: -297.596537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.596537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.107693 (E_RNA)
where:
Base-Base interactions energy: -211.830
where: short stacking energy: -70.181
Base-Backbone interact. energy: -0.312
local terms energy: -85.965643
where:
bonds (distance) C4'-P energy: -19.174
bonds (distance) P-C4' energy: -21.323
flat angles C4'-P-C4' energy: -18.330
flat angles P-C4'-P energy: -11.410
tors. eta vs tors. theta energy: -15.728
Dist. restrs. and SS energy: 0.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 58
Temperature: 1.150000
Total energy: -261.142035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.142035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.482723 (E_RNA)
where:
Base-Base interactions energy: -188.670
where: short stacking energy: -69.588
Base-Backbone interact. energy: -0.476
local terms energy: -72.336803
where:
bonds (distance) C4'-P energy: -18.034
bonds (distance) P-C4' energy: -17.138
flat angles C4'-P-C4' energy: -13.379
flat angles P-C4'-P energy: -14.117
tors. eta vs tors. theta energy: -9.668
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: 5
=====================================
Write number: 58
Temperature: 1.200000
Total energy: -268.268913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.268913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.253168 (E_RNA)
where:
Base-Base interactions energy: -186.357
where: short stacking energy: -82.752
Base-Backbone interact. energy: 0.027
local terms energy: -82.923075
where:
bonds (distance) C4'-P energy: -12.409
bonds (distance) P-C4' energy: -18.949
flat angles C4'-P-C4' energy: -19.526
flat angles P-C4'-P energy: -9.587
tors. eta vs tors. theta energy: -22.452
Dist. restrs. and SS energy: 0.984 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 58
Temperature: 1.250000
Total energy: -248.065918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.065918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.280361 (E_RNA)
where:
Base-Base interactions energy: -175.779
where: short stacking energy: -62.324
Base-Backbone interact. energy: -0.740
local terms energy: -71.761441
where:
bonds (distance) C4'-P energy: -15.062
bonds (distance) P-C4' energy: -17.465
flat angles C4'-P-C4' energy: -14.642
flat angles P-C4'-P energy: -15.091
tors. eta vs tors. theta energy: -9.502
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: 58
Temperature: 1.300000
Total energy: -232.350359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.350359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.652327 (E_RNA)
where:
Base-Base interactions energy: -159.050
where: short stacking energy: -57.523
Base-Backbone interact. energy: -0.186
local terms energy: -73.416218
where:
bonds (distance) C4'-P energy: -15.866
bonds (distance) P-C4' energy: -16.850
flat angles C4'-P-C4' energy: -16.024
flat angles P-C4'-P energy: -11.797
tors. eta vs tors. theta energy: -12.879
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: 9
=====================================
Write number: 58
Temperature: 1.350000
Total energy: -181.970732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.970732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.703396 (E_RNA)
where:
Base-Base interactions energy: -130.030
where: short stacking energy: -46.435
Base-Backbone interact. energy: -0.868
local terms energy: -56.805641
where:
bonds (distance) C4'-P energy: -13.158
bonds (distance) P-C4' energy: -20.646
flat angles C4'-P-C4' energy: -14.747
flat angles P-C4'-P energy: -3.600
tors. eta vs tors. theta energy: -4.655
Dist. restrs. and SS energy: 5.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 59
Temperature: 0.900000
Total energy: -328.173273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.173273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.315639 (E_RNA)
where:
Base-Base interactions energy: -226.619
where: short stacking energy: -91.594
Base-Backbone interact. energy: -1.312
local terms energy: -100.384306
where:
bonds (distance) C4'-P energy: -19.302
bonds (distance) P-C4' energy: -21.221
flat angles C4'-P-C4' energy: -19.103
flat angles P-C4'-P energy: -13.905
tors. eta vs tors. theta energy: -26.853
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: 10
=====================================
Write number: 59
Temperature: 0.950000
Total energy: -321.132770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.132770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.225663 (E_RNA)
where:
Base-Base interactions energy: -226.348
where: short stacking energy: -88.208
Base-Backbone interact. energy: -0.822
local terms energy: -94.055766
where:
bonds (distance) C4'-P energy: -18.444
bonds (distance) P-C4' energy: -20.144
flat angles C4'-P-C4' energy: -17.562
flat angles P-C4'-P energy: -14.188
tors. eta vs tors. theta energy: -23.718
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: 59
Temperature: 1.000000
Total energy: -279.181815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.181815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.189067 (E_RNA)
where:
Base-Base interactions energy: -205.463
where: short stacking energy: -79.742
Base-Backbone interact. energy: 1.440
local terms energy: -75.166691
where:
bonds (distance) C4'-P energy: -19.269
bonds (distance) P-C4' energy: -14.717
flat angles C4'-P-C4' energy: -6.291
flat angles P-C4'-P energy: -13.378
tors. eta vs tors. theta energy: -21.512
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: 4
=====================================
Write number: 59
Temperature: 1.050000
Total energy: -290.952160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.952160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.321771 (E_RNA)
where:
Base-Base interactions energy: -210.726
where: short stacking energy: -72.909
Base-Backbone interact. energy: -0.679
local terms energy: -79.916700
where:
bonds (distance) C4'-P energy: -21.124
bonds (distance) P-C4' energy: -12.425
flat angles C4'-P-C4' energy: -19.118
flat angles P-C4'-P energy: -12.639
tors. eta vs tors. theta energy: -14.610
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: 2
=====================================
Write number: 59
Temperature: 1.100000
Total energy: -246.902872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.902872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.569360 (E_RNA)
where:
Base-Base interactions energy: -186.439
where: short stacking energy: -61.365
Base-Backbone interact. energy: -0.212
local terms energy: -62.918806
where:
bonds (distance) C4'-P energy: -16.299
bonds (distance) P-C4' energy: -13.801
flat angles C4'-P-C4' energy: -12.773
flat angles P-C4'-P energy: -7.170
tors. eta vs tors. theta energy: -12.876
Dist. restrs. and SS energy: 2.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 59
Temperature: 1.150000
Total energy: -277.759459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.759459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.944272 (E_RNA)
where:
Base-Base interactions energy: -192.283
where: short stacking energy: -78.138
Base-Backbone interact. energy: -0.213
local terms energy: -85.449015
where:
bonds (distance) C4'-P energy: -18.441
bonds (distance) P-C4' energy: -15.691
flat angles C4'-P-C4' energy: -21.848
flat angles P-C4'-P energy: -12.734
tors. eta vs tors. theta energy: -16.735
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: 6
=====================================
Write number: 59
Temperature: 1.200000
Total energy: -257.963321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.963321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.042683 (E_RNA)
where:
Base-Base interactions energy: -196.067
where: short stacking energy: -75.954
Base-Backbone interact. energy: 0.833
local terms energy: -62.809244
where:
bonds (distance) C4'-P energy: -17.897
bonds (distance) P-C4' energy: -11.019
flat angles C4'-P-C4' energy: -8.985
flat angles P-C4'-P energy: -12.274
tors. eta vs tors. theta energy: -12.634
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: 8, replica: 1
=====================================
Write number: 59
Temperature: 1.250000
Total energy: -249.854185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.854185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.234573 (E_RNA)
where:
Base-Base interactions energy: -178.889
where: short stacking energy: -65.042
Base-Backbone interact. energy: 0.607
local terms energy: -71.952637
where:
bonds (distance) C4'-P energy: -17.750
bonds (distance) P-C4' energy: -15.238
flat angles C4'-P-C4' energy: -12.957
flat angles P-C4'-P energy: -10.774
tors. eta vs tors. theta energy: -15.233
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 59
Temperature: 1.300000
Total energy: -227.371532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.371532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.929997 (E_RNA)
where:
Base-Base interactions energy: -159.246
where: short stacking energy: -60.827
Base-Backbone interact. energy: -0.489
local terms energy: -68.194717
where:
bonds (distance) C4'-P energy: -16.191
bonds (distance) P-C4' energy: -15.478
flat angles C4'-P-C4' energy: -15.534
flat angles P-C4'-P energy: -10.926
tors. eta vs tors. theta energy: -10.065
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: 10, replica: 9
=====================================
Write number: 59
Temperature: 1.350000
Total energy: -186.375572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.375572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.326345 (E_RNA)
where:
Base-Base interactions energy: -124.610
where: short stacking energy: -47.744
Base-Backbone interact. energy: -0.957
local terms energy: -66.759436
where:
bonds (distance) C4'-P energy: -14.421
bonds (distance) P-C4' energy: -17.677
flat angles C4'-P-C4' energy: -11.730
flat angles P-C4'-P energy: -11.553
tors. eta vs tors. theta energy: -11.378
Dist. restrs. and SS energy: 5.951 (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: 10
=====================================
Write number: 60
Temperature: 0.900000
Total energy: -327.721497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.721497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.860760 (E_RNA)
where:
Base-Base interactions energy: -227.837
where: short stacking energy: -95.180
Base-Backbone interact. energy: -1.064
local terms energy: -98.959691
where:
bonds (distance) C4'-P energy: -19.913
bonds (distance) P-C4' energy: -19.960
flat angles C4'-P-C4' energy: -19.359
flat angles P-C4'-P energy: -17.577
tors. eta vs tors. theta energy: -22.150
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 60
Temperature: 0.950000
Total energy: -323.187187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.187187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.202739 (E_RNA)
where:
Base-Base interactions energy: -228.629
where: short stacking energy: -91.521
Base-Backbone interact. energy: -0.854
local terms energy: -93.719894
where:
bonds (distance) C4'-P energy: -19.762
bonds (distance) P-C4' energy: -18.025
flat angles C4'-P-C4' energy: -13.586
flat angles P-C4'-P energy: -14.872
tors. eta vs tors. theta energy: -27.474
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: 3, replica: 4
=====================================
Write number: 60
Temperature: 1.000000
Total energy: -300.487169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.487169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.614581 (E_RNA)
where:
Base-Base interactions energy: -213.024
where: short stacking energy: -76.310
Base-Backbone interact. energy: -0.667
local terms energy: -86.923655
where:
bonds (distance) C4'-P energy: -20.417
bonds (distance) P-C4' energy: -21.086
flat angles C4'-P-C4' energy: -19.745
flat angles P-C4'-P energy: -10.831
tors. eta vs tors. theta energy: -14.845
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 60
Temperature: 1.050000
Total energy: -273.466689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.466689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.873228 (E_RNA)
where:
Base-Base interactions energy: -193.812
where: short stacking energy: -73.399
Base-Backbone interact. energy: -0.846
local terms energy: -79.215326
where:
bonds (distance) C4'-P energy: -19.657
bonds (distance) P-C4' energy: -21.946
flat angles C4'-P-C4' energy: -13.716
flat angles P-C4'-P energy: -9.619
tors. eta vs tors. theta energy: -14.276
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 60
Temperature: 1.100000
Total energy: -290.580374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.580374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.666943 (E_RNA)
where:
Base-Base interactions energy: -208.173
where: short stacking energy: -77.441
Base-Backbone interact. energy: -0.227
local terms energy: -82.267107
where:
bonds (distance) C4'-P energy: -13.750
bonds (distance) P-C4' energy: -19.937
flat angles C4'-P-C4' energy: -17.750
flat angles P-C4'-P energy: -15.694
tors. eta vs tors. theta energy: -15.136
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 60
Temperature: 1.150000
Total energy: -249.018860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.018860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.622123 (E_RNA)
where:
Base-Base interactions energy: -181.762
where: short stacking energy: -64.482
Base-Backbone interact. energy: -0.522
local terms energy: -69.338970
where:
bonds (distance) C4'-P energy: -18.622
bonds (distance) P-C4' energy: -17.971
flat angles C4'-P-C4' energy: -8.244
flat angles P-C4'-P energy: -8.424
tors. eta vs tors. theta energy: -16.077
Dist. restrs. and SS energy: 2.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 60
Temperature: 1.200000
Total energy: -245.073082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.073082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.220343 (E_RNA)
where:
Base-Base interactions energy: -173.478
where: short stacking energy: -61.964
Base-Backbone interact. energy: -0.574
local terms energy: -71.168533
where:
bonds (distance) C4'-P energy: -16.151
bonds (distance) P-C4' energy: -14.962
flat angles C4'-P-C4' energy: -18.343
flat angles P-C4'-P energy: -9.975
tors. eta vs tors. theta energy: -11.738
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 60
Temperature: 1.250000
Total energy: -257.460776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.460776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.964067 (E_RNA)
where:
Base-Base interactions energy: -181.917
where: short stacking energy: -66.168
Base-Backbone interact. energy: -1.644
local terms energy: -74.403155
where:
bonds (distance) C4'-P energy: -18.263
bonds (distance) P-C4' energy: -20.203
flat angles C4'-P-C4' energy: -12.289
flat angles P-C4'-P energy: -9.459
tors. eta vs tors. theta energy: -14.189
Dist. restrs. and SS energy: 0.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 60
Temperature: 1.300000
Total energy: -223.040620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.040620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.198734 (E_RNA)
where:
Base-Base interactions energy: -155.974
where: short stacking energy: -60.942
Base-Backbone interact. energy: -0.545
local terms energy: -66.679507
where:
bonds (distance) C4'-P energy: -10.220
bonds (distance) P-C4' energy: -21.141
flat angles C4'-P-C4' energy: -12.971
flat angles P-C4'-P energy: -10.125
tors. eta vs tors. theta energy: -12.222
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: 10, replica: 7
=====================================
Write number: 60
Temperature: 1.350000
Total energy: -222.828878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.828878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.972963 (E_RNA)
where:
Base-Base interactions energy: -153.682
where: short stacking energy: -47.473
Base-Backbone interact. energy: -0.031
local terms energy: -69.260412
where:
bonds (distance) C4'-P energy: -19.414
bonds (distance) P-C4' energy: -20.281
flat angles C4'-P-C4' energy: -11.073
flat angles P-C4'-P energy: -13.316
tors. eta vs tors. theta energy: -5.176
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: 1, replica: 10
=====================================
Write number: 61
Temperature: 0.900000
Total energy: -329.948026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.948026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.037369 (E_RNA)
where:
Base-Base interactions energy: -228.611
where: short stacking energy: -88.292
Base-Backbone interact. energy: -1.184
local terms energy: -100.243209
where:
bonds (distance) C4'-P energy: -21.023
bonds (distance) P-C4' energy: -23.636
flat angles C4'-P-C4' energy: -17.934
flat angles P-C4'-P energy: -14.304
tors. eta vs tors. theta energy: -23.347
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 61
Temperature: 0.950000
Total energy: -314.297400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.297400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.336167 (E_RNA)
where:
Base-Base interactions energy: -229.885
where: short stacking energy: -92.378
Base-Backbone interact. energy: 0.095
local terms energy: -84.545406
where:
bonds (distance) C4'-P energy: -15.559
bonds (distance) P-C4' energy: -17.554
flat angles C4'-P-C4' energy: -17.884
flat angles P-C4'-P energy: -10.842
tors. eta vs tors. theta energy: -22.707
Dist. restrs. and SS energy: 0.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 61
Temperature: 1.000000
Total energy: -303.178238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.178238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.405624 (E_RNA)
where:
Base-Base interactions energy: -213.374
where: short stacking energy: -76.389
Base-Backbone interact. energy: -0.728
local terms energy: -89.304102
where:
bonds (distance) C4'-P energy: -22.518
bonds (distance) P-C4' energy: -21.500
flat angles C4'-P-C4' energy: -16.396
flat angles P-C4'-P energy: -14.085
tors. eta vs tors. theta energy: -14.805
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: 5
=====================================
Write number: 61
Temperature: 1.050000
Total energy: -299.496384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.496384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.576188 (E_RNA)
where:
Base-Base interactions energy: -225.295
where: short stacking energy: -78.358
Base-Backbone interact. energy: -1.569
local terms energy: -72.712116
where:
bonds (distance) C4'-P energy: -14.989
bonds (distance) P-C4' energy: -19.373
flat angles C4'-P-C4' energy: -15.622
flat angles P-C4'-P energy: -10.700
tors. eta vs tors. theta energy: -12.028
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 61
Temperature: 1.100000
Total energy: -275.721935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.721935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.022861 (E_RNA)
where:
Base-Base interactions energy: -195.145
where: short stacking energy: -67.833
Base-Backbone interact. energy: -0.227
local terms energy: -80.651604
where:
bonds (distance) C4'-P energy: -15.378
bonds (distance) P-C4' energy: -21.280
flat angles C4'-P-C4' energy: -13.664
flat angles P-C4'-P energy: -11.844
tors. eta vs tors. theta energy: -18.485
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 61
Temperature: 1.150000
Total energy: -260.827536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.827536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.223985 (E_RNA)
where:
Base-Base interactions energy: -194.079
where: short stacking energy: -79.772
Base-Backbone interact. energy: 1.102
local terms energy: -68.247594
where:
bonds (distance) C4'-P energy: -10.885
bonds (distance) P-C4' energy: -12.095
flat angles C4'-P-C4' energy: -15.774
flat angles P-C4'-P energy: -11.922
tors. eta vs tors. theta energy: -17.573
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: 2
=====================================
Write number: 61
Temperature: 1.200000
Total energy: -271.222953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.222953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.737313 (E_RNA)
where:
Base-Base interactions energy: -198.746
where: short stacking energy: -66.533
Base-Backbone interact. energy: -0.706
local terms energy: -74.285702
where:
bonds (distance) C4'-P energy: -20.445
bonds (distance) P-C4' energy: -15.633
flat angles C4'-P-C4' energy: -9.253
flat angles P-C4'-P energy: -10.547
tors. eta vs tors. theta energy: -18.407
Dist. restrs. and SS energy: 2.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 61
Temperature: 1.250000
Total energy: -271.868656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.868656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.996496 (E_RNA)
where:
Base-Base interactions energy: -201.267
where: short stacking energy: -69.799
Base-Backbone interact. energy: -0.941
local terms energy: -69.788392
where:
bonds (distance) C4'-P energy: -4.161
bonds (distance) P-C4' energy: -21.747
flat angles C4'-P-C4' energy: -16.215
flat angles P-C4'-P energy: -10.199
tors. eta vs tors. theta energy: -17.466
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: 9
=====================================
Write number: 61
Temperature: 1.300000
Total energy: -223.498161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.498161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.924506 (E_RNA)
where:
Base-Base interactions energy: -162.935
where: short stacking energy: -61.530
Base-Backbone interact. energy: -1.342
local terms energy: -59.648027
where:
bonds (distance) C4'-P energy: -11.442
bonds (distance) P-C4' energy: -20.458
flat angles C4'-P-C4' energy: -13.634
flat angles P-C4'-P energy: -6.753
tors. eta vs tors. theta energy: -7.361
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: 10, replica: 7
=====================================
Write number: 61
Temperature: 1.350000
Total energy: -222.378431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.378431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.636319 (E_RNA)
where:
Base-Base interactions energy: -151.585
where: short stacking energy: -54.378
Base-Backbone interact. energy: -0.573
local terms energy: -70.477907
where:
bonds (distance) C4'-P energy: -14.866
bonds (distance) P-C4' energy: -19.926
flat angles C4'-P-C4' energy: -13.252
flat angles P-C4'-P energy: -8.895
tors. eta vs tors. theta energy: -13.539
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: 1, replica: 10
=====================================
Write number: 62
Temperature: 0.900000
Total energy: -333.734988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.734988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.874671 (E_RNA)
where:
Base-Base interactions energy: -231.316
where: short stacking energy: -94.666
Base-Backbone interact. energy: -1.012
local terms energy: -101.547411
where:
bonds (distance) C4'-P energy: -17.446
bonds (distance) P-C4' energy: -20.562
flat angles C4'-P-C4' energy: -22.772
flat angles P-C4'-P energy: -17.774
tors. eta vs tors. theta energy: -22.993
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: 2, replica: 3
=====================================
Write number: 62
Temperature: 0.950000
Total energy: -312.118009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.118009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.355856 (E_RNA)
where:
Base-Base interactions energy: -223.892
where: short stacking energy: -84.829
Base-Backbone interact. energy: -0.823
local terms energy: -87.640717
where:
bonds (distance) C4'-P energy: -18.062
bonds (distance) P-C4' energy: -16.065
flat angles C4'-P-C4' energy: -16.158
flat angles P-C4'-P energy: -16.924
tors. eta vs tors. theta energy: -20.432
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: 5
=====================================
Write number: 62
Temperature: 1.000000
Total energy: -304.775840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.775840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.144220 (E_RNA)
where:
Base-Base interactions energy: -230.495
where: short stacking energy: -81.653
Base-Backbone interact. energy: 0.137
local terms energy: -74.786856
where:
bonds (distance) C4'-P energy: -16.241
bonds (distance) P-C4' energy: -17.891
flat angles C4'-P-C4' energy: -15.456
flat angles P-C4'-P energy: -8.816
tors. eta vs tors. theta energy: -16.383
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: 4
=====================================
Write number: 62
Temperature: 1.050000
Total energy: -272.773825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.773825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.911771 (E_RNA)
where:
Base-Base interactions energy: -191.928
where: short stacking energy: -78.096
Base-Backbone interact. energy: -1.901
local terms energy: -80.082253
where:
bonds (distance) C4'-P energy: -16.423
bonds (distance) P-C4' energy: -20.985
flat angles C4'-P-C4' energy: -18.648
flat angles P-C4'-P energy: -11.248
tors. eta vs tors. theta energy: -12.779
Dist. restrs. and SS energy: 1.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 62
Temperature: 1.100000
Total energy: -278.036425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.036425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.036646 (E_RNA)
where:
Base-Base interactions energy: -198.071
where: short stacking energy: -72.711
Base-Backbone interact. energy: 0.639
local terms energy: -80.605309
where:
bonds (distance) C4'-P energy: -18.532
bonds (distance) P-C4' energy: -15.846
flat angles C4'-P-C4' energy: -18.189
flat angles P-C4'-P energy: -12.849
tors. eta vs tors. theta energy: -15.189
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: 6, replica: 8
=====================================
Write number: 62
Temperature: 1.150000
Total energy: -242.983259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.983259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.425881 (E_RNA)
where:
Base-Base interactions energy: -178.530
where: short stacking energy: -60.273
Base-Backbone interact. energy: -1.236
local terms energy: -63.659439
where:
bonds (distance) C4'-P energy: -12.396
bonds (distance) P-C4' energy: -14.232
flat angles C4'-P-C4' energy: -14.061
flat angles P-C4'-P energy: -7.124
tors. eta vs tors. theta energy: -15.846
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: 7, replica: 6
=====================================
Write number: 62
Temperature: 1.200000
Total energy: -267.483116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.483116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.573049 (E_RNA)
where:
Base-Base interactions energy: -202.704
where: short stacking energy: -73.572
Base-Backbone interact. energy: -0.617
local terms energy: -64.252252
where:
bonds (distance) C4'-P energy: -14.157
bonds (distance) P-C4' energy: -14.401
flat angles C4'-P-C4' energy: -16.089
flat angles P-C4'-P energy: -3.889
tors. eta vs tors. theta energy: -15.717
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: 8, replica: 2
=====================================
Write number: 62
Temperature: 1.250000
Total energy: -254.165003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.165003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.186529 (E_RNA)
where:
Base-Base interactions energy: -178.265
where: short stacking energy: -61.601
Base-Backbone interact. energy: -0.857
local terms energy: -78.064497
where:
bonds (distance) C4'-P energy: -16.590
bonds (distance) P-C4' energy: -21.231
flat angles C4'-P-C4' energy: -13.465
flat angles P-C4'-P energy: -11.318
tors. eta vs tors. theta energy: -15.460
Dist. restrs. and SS energy: 3.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 62
Temperature: 1.300000
Total energy: -219.860939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.860939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.224523 (E_RNA)
where:
Base-Base interactions energy: -161.281
where: short stacking energy: -56.827
Base-Backbone interact. energy: -0.299
local terms energy: -58.644631
where:
bonds (distance) C4'-P energy: -18.063
bonds (distance) P-C4' energy: -12.051
flat angles C4'-P-C4' energy: -12.780
flat angles P-C4'-P energy: -9.671
tors. eta vs tors. theta energy: -6.080
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: 9
=====================================
Write number: 62
Temperature: 1.350000
Total energy: -214.738069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.738069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.989029 (E_RNA)
where:
Base-Base interactions energy: -146.905
where: short stacking energy: -57.307
Base-Backbone interact. energy: -1.067
local terms energy: -67.016263
where:
bonds (distance) C4'-P energy: -14.900
bonds (distance) P-C4' energy: -15.689
flat angles C4'-P-C4' energy: -17.808
flat angles P-C4'-P energy: -9.911
tors. eta vs tors. theta energy: -8.709
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: 10
=====================================
Write number: 63
Temperature: 0.900000
Total energy: -328.728429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.728429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.743484 (E_RNA)
where:
Base-Base interactions energy: -236.535
where: short stacking energy: -100.386
Base-Backbone interact. energy: -0.573
local terms energy: -91.635135
where:
bonds (distance) C4'-P energy: -17.211
bonds (distance) P-C4' energy: -20.676
flat angles C4'-P-C4' energy: -17.490
flat angles P-C4'-P energy: -13.500
tors. eta vs tors. theta energy: -22.759
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 63
Temperature: 0.950000
Total energy: -303.803708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.803708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.938507 (E_RNA)
where:
Base-Base interactions energy: -214.676
where: short stacking energy: -82.803
Base-Backbone interact. energy: -0.587
local terms energy: -88.675468
where:
bonds (distance) C4'-P energy: -17.886
bonds (distance) P-C4' energy: -19.529
flat angles C4'-P-C4' energy: -20.146
flat angles P-C4'-P energy: -14.823
tors. eta vs tors. theta energy: -16.291
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 63
Temperature: 1.000000
Total energy: -310.509504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.509504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.703027 (E_RNA)
where:
Base-Base interactions energy: -224.040
where: short stacking energy: -91.193
Base-Backbone interact. energy: -0.633
local terms energy: -86.029492
where:
bonds (distance) C4'-P energy: -16.912
bonds (distance) P-C4' energy: -17.077
flat angles C4'-P-C4' energy: -15.763
flat angles P-C4'-P energy: -13.679
tors. eta vs tors. theta energy: -22.598
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: 1
=====================================
Write number: 63
Temperature: 1.050000
Total energy: -294.268095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.268095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.425669 (E_RNA)
where:
Base-Base interactions energy: -200.161
where: short stacking energy: -85.106
Base-Backbone interact. energy: -0.229
local terms energy: -94.035978
where:
bonds (distance) C4'-P energy: -17.686
bonds (distance) P-C4' energy: -19.485
flat angles C4'-P-C4' energy: -20.363
flat angles P-C4'-P energy: -17.079
tors. eta vs tors. theta energy: -19.424
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: 4
=====================================
Write number: 63
Temperature: 1.100000
Total energy: -265.267771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.267771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.632118 (E_RNA)
where:
Base-Base interactions energy: -191.267
where: short stacking energy: -64.547
Base-Backbone interact. energy: -0.883
local terms energy: -73.481833
where:
bonds (distance) C4'-P energy: -19.601
bonds (distance) P-C4' energy: -15.974
flat angles C4'-P-C4' energy: -13.096
flat angles P-C4'-P energy: -8.616
tors. eta vs tors. theta energy: -16.195
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: 6
=====================================
Write number: 63
Temperature: 1.150000
Total energy: -294.444663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.444663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.541783 (E_RNA)
where:
Base-Base interactions energy: -218.843
where: short stacking energy: -78.504
Base-Backbone interact. energy: -0.583
local terms energy: -75.115422
where:
bonds (distance) C4'-P energy: -15.048
bonds (distance) P-C4' energy: -13.934
flat angles C4'-P-C4' energy: -16.418
flat angles P-C4'-P energy: -13.327
tors. eta vs tors. theta energy: -16.388
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: 7, replica: 8
=====================================
Write number: 63
Temperature: 1.200000
Total energy: -255.183006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.183006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.380486 (E_RNA)
where:
Base-Base interactions energy: -180.971
where: short stacking energy: -71.156
Base-Backbone interact. energy: -2.063
local terms energy: -72.346511
where:
bonds (distance) C4'-P energy: -14.743
bonds (distance) P-C4' energy: -17.510
flat angles C4'-P-C4' energy: -13.925
flat angles P-C4'-P energy: -8.454
tors. eta vs tors. theta energy: -17.716
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: 2
=====================================
Write number: 63
Temperature: 1.250000
Total energy: -229.419812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.419812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.654442 (E_RNA)
where:
Base-Base interactions energy: -161.469
where: short stacking energy: -50.115
Base-Backbone interact. energy: 0.070
local terms energy: -70.255282
where:
bonds (distance) C4'-P energy: -11.142
bonds (distance) P-C4' energy: -17.807
flat angles C4'-P-C4' energy: -13.720
flat angles P-C4'-P energy: -12.788
tors. eta vs tors. theta energy: -14.799
Dist. restrs. and SS energy: 2.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 63
Temperature: 1.300000
Total energy: -227.944830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.944830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.044929 (E_RNA)
where:
Base-Base interactions energy: -163.194
where: short stacking energy: -55.098
Base-Backbone interact. energy: -1.320
local terms energy: -63.531076
where:
bonds (distance) C4'-P energy: -16.291
bonds (distance) P-C4' energy: -18.911
flat angles C4'-P-C4' energy: -13.291
flat angles P-C4'-P energy: -11.230
tors. eta vs tors. theta energy: -3.808
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: 9
=====================================
Write number: 63
Temperature: 1.350000
Total energy: -223.924189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.924189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.306926 (E_RNA)
where:
Base-Base interactions energy: -163.316
where: short stacking energy: -67.289
Base-Backbone interact. energy: 1.826
local terms energy: -62.817096
where:
bonds (distance) C4'-P energy: -11.464
bonds (distance) P-C4' energy: -13.580
flat angles C4'-P-C4' energy: -17.337
flat angles P-C4'-P energy: -8.521
tors. eta vs tors. theta energy: -11.914
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: 10
=====================================
Write number: 64
Temperature: 0.900000
Total energy: -321.844748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.844748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.929153 (E_RNA)
where:
Base-Base interactions energy: -225.342
where: short stacking energy: -93.847
Base-Backbone interact. energy: -0.529
local terms energy: -96.057792
where:
bonds (distance) C4'-P energy: -17.709
bonds (distance) P-C4' energy: -20.855
flat angles C4'-P-C4' energy: -16.899
flat angles P-C4'-P energy: -16.456
tors. eta vs tors. theta energy: -24.138
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 64
Temperature: 0.950000
Total energy: -300.548187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.548187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.575719 (E_RNA)
where:
Base-Base interactions energy: -222.904
where: short stacking energy: -70.007
Base-Backbone interact. energy: -0.550
local terms energy: -77.122355
where:
bonds (distance) C4'-P energy: -15.700
bonds (distance) P-C4' energy: -20.828
flat angles C4'-P-C4' energy: -16.651
flat angles P-C4'-P energy: -10.694
tors. eta vs tors. theta energy: -13.249
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: 3, replica: 1
=====================================
Write number: 64
Temperature: 1.000000
Total energy: -297.302422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.302422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.632467 (E_RNA)
where:
Base-Base interactions energy: -206.459
where: short stacking energy: -85.784
Base-Backbone interact. energy: 2.009
local terms energy: -93.182307
where:
bonds (distance) C4'-P energy: -15.528
bonds (distance) P-C4' energy: -23.427
flat angles C4'-P-C4' energy: -17.982
flat angles P-C4'-P energy: -17.547
tors. eta vs tors. theta energy: -18.698
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 64
Temperature: 1.050000
Total energy: -293.794890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.794890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.953189 (E_RNA)
where:
Base-Base interactions energy: -211.351
where: short stacking energy: -85.929
Base-Backbone interact. energy: 0.925
local terms energy: -83.526897
where:
bonds (distance) C4'-P energy: -14.905
bonds (distance) P-C4' energy: -14.296
flat angles C4'-P-C4' energy: -21.471
flat angles P-C4'-P energy: -9.941
tors. eta vs tors. theta energy: -22.914
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: 6
=====================================
Write number: 64
Temperature: 1.100000
Total energy: -305.540586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.540586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.672974 (E_RNA)
where:
Base-Base interactions energy: -225.890
where: short stacking energy: -87.696
Base-Backbone interact. energy: -0.431
local terms energy: -79.351902
where:
bonds (distance) C4'-P energy: -14.356
bonds (distance) P-C4' energy: -17.142
flat angles C4'-P-C4' energy: -11.479
flat angles P-C4'-P energy: -14.331
tors. eta vs tors. theta energy: -22.044
Dist. restrs. and SS energy: 0.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 64
Temperature: 1.150000
Total energy: -278.754309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.754309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.917280 (E_RNA)
where:
Base-Base interactions energy: -206.709
where: short stacking energy: -75.187
Base-Backbone interact. energy: -0.887
local terms energy: -71.320798
where:
bonds (distance) C4'-P energy: -13.215
bonds (distance) P-C4' energy: -12.419
flat angles C4'-P-C4' energy: -18.007
flat angles P-C4'-P energy: -11.209
tors. eta vs tors. theta energy: -16.471
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: 2
=====================================
Write number: 64
Temperature: 1.200000
Total energy: -235.224641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.224641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.141328 (E_RNA)
where:
Base-Base interactions energy: -168.625
where: short stacking energy: -63.802
Base-Backbone interact. energy: -0.991
local terms energy: -69.525076
where:
bonds (distance) C4'-P energy: -12.309
bonds (distance) P-C4' energy: -19.861
flat angles C4'-P-C4' energy: -15.515
flat angles P-C4'-P energy: -9.190
tors. eta vs tors. theta energy: -12.650
Dist. restrs. and SS energy: 3.917 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 64
Temperature: 1.250000
Total energy: -253.849791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.849791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.189569 (E_RNA)
where:
Base-Base interactions energy: -177.774
where: short stacking energy: -65.753
Base-Backbone interact. energy: -1.175
local terms energy: -75.240895
where:
bonds (distance) C4'-P energy: -20.903
bonds (distance) P-C4' energy: -15.078
flat angles C4'-P-C4' energy: -18.010
flat angles P-C4'-P energy: -10.686
tors. eta vs tors. theta energy: -10.565
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 64
Temperature: 1.300000
Total energy: -224.137437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.137437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.690279 (E_RNA)
where:
Base-Base interactions energy: -170.206
where: short stacking energy: -56.540
Base-Backbone interact. energy: -0.466
local terms energy: -54.018231
where:
bonds (distance) C4'-P energy: -2.594
bonds (distance) P-C4' energy: -14.695
flat angles C4'-P-C4' energy: -13.986
flat angles P-C4'-P energy: -14.288
tors. eta vs tors. theta energy: -8.455
Dist. restrs. and SS energy: 0.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 64
Temperature: 1.350000
Total energy: -217.849850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.849850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.143914 (E_RNA)
where:
Base-Base interactions energy: -153.447
where: short stacking energy: -59.357
Base-Backbone interact. energy: -0.914
local terms energy: -63.783110
where:
bonds (distance) C4'-P energy: -15.392
bonds (distance) P-C4' energy: -17.871
flat angles C4'-P-C4' energy: -14.916
flat angles P-C4'-P energy: -5.861
tors. eta vs tors. theta energy: -9.743
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: 1, replica: 10
=====================================
Write number: 65
Temperature: 0.900000
Total energy: -333.933420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.933420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.104784 (E_RNA)
where:
Base-Base interactions energy: -233.767
where: short stacking energy: -101.367
Base-Backbone interact. energy: -0.242
local terms energy: -100.096031
where:
bonds (distance) C4'-P energy: -18.326
bonds (distance) P-C4' energy: -19.458
flat angles C4'-P-C4' energy: -24.750
flat angles P-C4'-P energy: -14.600
tors. eta vs tors. theta energy: -22.963
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 65
Temperature: 0.950000
Total energy: -320.081049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.081049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.234885 (E_RNA)
where:
Base-Base interactions energy: -223.735
where: short stacking energy: -76.439
Base-Backbone interact. energy: -1.339
local terms energy: -95.161166
where:
bonds (distance) C4'-P energy: -19.785
bonds (distance) P-C4' energy: -20.922
flat angles C4'-P-C4' energy: -22.103
flat angles P-C4'-P energy: -16.272
tors. eta vs tors. theta energy: -16.078
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: 1
=====================================
Write number: 65
Temperature: 1.000000
Total energy: -293.084146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.084146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.198823 (E_RNA)
where:
Base-Base interactions energy: -205.010
where: short stacking energy: -86.032
Base-Backbone interact. energy: 0.154
local terms energy: -88.342642
where:
bonds (distance) C4'-P energy: -18.134
bonds (distance) P-C4' energy: -16.156
flat angles C4'-P-C4' energy: -18.600
flat angles P-C4'-P energy: -16.747
tors. eta vs tors. theta energy: -18.706
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 65
Temperature: 1.050000
Total energy: -299.412078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.412078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.669507 (E_RNA)
where:
Base-Base interactions energy: -214.624
where: short stacking energy: -83.442
Base-Backbone interact. energy: -1.608
local terms energy: -83.437465
where:
bonds (distance) C4'-P energy: -23.235
bonds (distance) P-C4' energy: -16.142
flat angles C4'-P-C4' energy: -13.790
flat angles P-C4'-P energy: -10.406
tors. eta vs tors. theta energy: -19.864
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: 3
=====================================
Write number: 65
Temperature: 1.100000
Total energy: -302.005571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.005571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.237984 (E_RNA)
where:
Base-Base interactions energy: -216.054
where: short stacking energy: -86.779
Base-Backbone interact. energy: -0.482
local terms energy: -85.701640
where:
bonds (distance) C4'-P energy: -18.255
bonds (distance) P-C4' energy: -17.493
flat angles C4'-P-C4' energy: -17.494
flat angles P-C4'-P energy: -12.529
tors. eta vs tors. theta energy: -19.931
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 65
Temperature: 1.150000
Total energy: -245.820058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.820058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.069602 (E_RNA)
where:
Base-Base interactions energy: -186.490
where: short stacking energy: -67.802
Base-Backbone interact. energy: -0.377
local terms energy: -66.202776
where:
bonds (distance) C4'-P energy: -18.639
bonds (distance) P-C4' energy: -11.955
flat angles C4'-P-C4' energy: -15.813
flat angles P-C4'-P energy: -6.702
tors. eta vs tors. theta energy: -13.094
Dist. restrs. and SS energy: 7.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 65
Temperature: 1.200000
Total energy: -260.085392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.085392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.853621 (E_RNA)
where:
Base-Base interactions energy: -185.645
where: short stacking energy: -69.305
Base-Backbone interact. energy: -0.531
local terms energy: -74.677227
where:
bonds (distance) C4'-P energy: -16.953
bonds (distance) P-C4' energy: -13.793
flat angles C4'-P-C4' energy: -15.060
flat angles P-C4'-P energy: -10.683
tors. eta vs tors. theta energy: -18.189
Dist. restrs. and SS energy: 0.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 65
Temperature: 1.250000
Total energy: -233.841537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.841537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.437423 (E_RNA)
where:
Base-Base interactions energy: -166.458
where: short stacking energy: -64.298
Base-Backbone interact. energy: -0.499
local terms energy: -67.479820
where:
bonds (distance) C4'-P energy: -10.175
bonds (distance) P-C4' energy: -18.441
flat angles C4'-P-C4' energy: -19.639
flat angles P-C4'-P energy: -6.690
tors. eta vs tors. theta energy: -12.534
Dist. restrs. and SS energy: 0.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 65
Temperature: 1.300000
Total energy: -207.855750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.855750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.855750 (E_RNA)
where:
Base-Base interactions energy: -165.374
where: short stacking energy: -54.185
Base-Backbone interact. energy: -0.123
local terms energy: -42.359236
where:
bonds (distance) C4'-P energy: -11.846
bonds (distance) P-C4' energy: -6.172
flat angles C4'-P-C4' energy: -13.193
flat angles P-C4'-P energy: -9.157
tors. eta vs tors. theta energy: -1.991
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: 10, replica: 9
=====================================
Write number: 65
Temperature: 1.350000
Total energy: -228.639757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.639757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.394449 (E_RNA)
where:
Base-Base interactions energy: -160.430
where: short stacking energy: -64.357
Base-Backbone interact. energy: -0.218
local terms energy: -68.746486
where:
bonds (distance) C4'-P energy: -11.859
bonds (distance) P-C4' energy: -18.574
flat angles C4'-P-C4' energy: -13.019
flat angles P-C4'-P energy: -12.499
tors. eta vs tors. theta energy: -12.795
Dist. restrs. and SS energy: 0.755 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 66
Temperature: 0.900000
Total energy: -323.877716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.877716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.037687 (E_RNA)
where:
Base-Base interactions energy: -228.781
where: short stacking energy: -92.853
Base-Backbone interact. energy: 0.316
local terms energy: -95.572506
where:
bonds (distance) C4'-P energy: -20.763
bonds (distance) P-C4' energy: -18.297
flat angles C4'-P-C4' energy: -17.967
flat angles P-C4'-P energy: -13.390
tors. eta vs tors. theta energy: -25.155
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: 5
=====================================
Write number: 66
Temperature: 0.950000
Total energy: -305.477885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.477885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.539501 (E_RNA)
where:
Base-Base interactions energy: -227.028
where: short stacking energy: -75.275
Base-Backbone interact. energy: -0.313
local terms energy: -78.198981
where:
bonds (distance) C4'-P energy: -13.184
bonds (distance) P-C4' energy: -18.427
flat angles C4'-P-C4' energy: -20.508
flat angles P-C4'-P energy: -8.013
tors. eta vs tors. theta energy: -18.067
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 66
Temperature: 1.000000
Total energy: -294.589082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.589082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.787817 (E_RNA)
where:
Base-Base interactions energy: -213.086
where: short stacking energy: -87.459
Base-Backbone interact. energy: -0.099
local terms energy: -81.603281
where:
bonds (distance) C4'-P energy: -15.849
bonds (distance) P-C4' energy: -14.316
flat angles C4'-P-C4' energy: -19.918
flat angles P-C4'-P energy: -13.233
tors. eta vs tors. theta energy: -18.288
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 66
Temperature: 1.050000
Total energy: -303.527418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.527418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.752575 (E_RNA)
where:
Base-Base interactions energy: -220.240
where: short stacking energy: -79.194
Base-Backbone interact. energy: -1.483
local terms energy: -82.029903
where:
bonds (distance) C4'-P energy: -15.544
bonds (distance) P-C4' energy: -14.553
flat angles C4'-P-C4' energy: -17.048
flat angles P-C4'-P energy: -13.272
tors. eta vs tors. theta energy: -21.613
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: 2
=====================================
Write number: 66
Temperature: 1.100000
Total energy: -249.133575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.133575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.532359 (E_RNA)
where:
Base-Base interactions energy: -171.115
where: short stacking energy: -63.541
Base-Backbone interact. energy: -1.483
local terms energy: -80.933845
where:
bonds (distance) C4'-P energy: -13.151
bonds (distance) P-C4' energy: -20.538
flat angles C4'-P-C4' energy: -19.886
flat angles P-C4'-P energy: -13.848
tors. eta vs tors. theta energy: -13.511
Dist. restrs. and SS energy: 4.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 66
Temperature: 1.150000
Total energy: -300.417217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.417217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.548644 (E_RNA)
where:
Base-Base interactions energy: -216.570
where: short stacking energy: -81.826
Base-Backbone interact. energy: -0.295
local terms energy: -83.684004
where:
bonds (distance) C4'-P energy: -17.108
bonds (distance) P-C4' energy: -15.937
flat angles C4'-P-C4' energy: -19.808
flat angles P-C4'-P energy: -10.001
tors. eta vs tors. theta energy: -20.831
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: 4
=====================================
Write number: 66
Temperature: 1.200000
Total energy: -254.913692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.913692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.736157 (E_RNA)
where:
Base-Base interactions energy: -184.842
where: short stacking energy: -67.004
Base-Backbone interact. energy: -0.415
local terms energy: -70.479683
where:
bonds (distance) C4'-P energy: -10.496
bonds (distance) P-C4' energy: -12.617
flat angles C4'-P-C4' energy: -19.198
flat angles P-C4'-P energy: -10.387
tors. eta vs tors. theta energy: -17.782
Dist. restrs. and SS energy: 0.822 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 66
Temperature: 1.250000
Total energy: -253.974072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.974072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.135004 (E_RNA)
where:
Base-Base interactions energy: -174.779
where: short stacking energy: -60.995
Base-Backbone interact. energy: -1.247
local terms energy: -78.108838
where:
bonds (distance) C4'-P energy: -16.816
bonds (distance) P-C4' energy: -17.452
flat angles C4'-P-C4' energy: -21.564
flat angles P-C4'-P energy: -13.291
tors. eta vs tors. theta energy: -8.985
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: 9
=====================================
Write number: 66
Temperature: 1.300000
Total energy: -225.763825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.763825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.153942 (E_RNA)
where:
Base-Base interactions energy: -158.471
where: short stacking energy: -50.819
Base-Backbone interact. energy: -0.440
local terms energy: -67.242738
where:
bonds (distance) C4'-P energy: -18.559
bonds (distance) P-C4' energy: -20.946
flat angles C4'-P-C4' energy: -16.307
flat angles P-C4'-P energy: -4.402
tors. eta vs tors. theta energy: -7.029
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: 7
=====================================
Write number: 66
Temperature: 1.350000
Total energy: -226.712730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.712730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.160486 (E_RNA)
where:
Base-Base interactions energy: -173.293
where: short stacking energy: -58.146
Base-Backbone interact. energy: -0.384
local terms energy: -53.483028
where:
bonds (distance) C4'-P energy: -9.336
bonds (distance) P-C4' energy: -16.784
flat angles C4'-P-C4' energy: -14.492
flat angles P-C4'-P energy: -6.094
tors. eta vs tors. theta energy: -6.777
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: 1, replica: 10
=====================================
Write number: 67
Temperature: 0.900000
Total energy: -335.392499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.392499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.547126 (E_RNA)
where:
Base-Base interactions energy: -237.571
where: short stacking energy: -93.831
Base-Backbone interact. energy: -1.465
local terms energy: -96.511418
where:
bonds (distance) C4'-P energy: -17.181
bonds (distance) P-C4' energy: -20.891
flat angles C4'-P-C4' energy: -17.690
flat angles P-C4'-P energy: -16.401
tors. eta vs tors. theta energy: -24.348
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: 5
=====================================
Write number: 67
Temperature: 0.950000
Total energy: -314.279738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.279738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.365302 (E_RNA)
where:
Base-Base interactions energy: -228.635
where: short stacking energy: -81.001
Base-Backbone interact. energy: 0.595
local terms energy: -86.325510
where:
bonds (distance) C4'-P energy: -16.585
bonds (distance) P-C4' energy: -19.759
flat angles C4'-P-C4' energy: -22.485
flat angles P-C4'-P energy: -12.298
tors. eta vs tors. theta energy: -15.198
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: 67
Temperature: 1.000000
Total energy: -281.603608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.603608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.680249 (E_RNA)
where:
Base-Base interactions energy: -200.212
where: short stacking energy: -74.888
Base-Backbone interact. energy: -0.362
local terms energy: -81.105598
where:
bonds (distance) C4'-P energy: -19.968
bonds (distance) P-C4' energy: -20.056
flat angles C4'-P-C4' energy: -13.155
flat angles P-C4'-P energy: -13.123
tors. eta vs tors. theta energy: -14.803
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: 2
=====================================
Write number: 67
Temperature: 1.050000
Total energy: -242.433169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.433169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.433335 (E_RNA)
where:
Base-Base interactions energy: -176.303
where: short stacking energy: -61.269
Base-Backbone interact. energy: 0.840
local terms energy: -69.970378
where:
bonds (distance) C4'-P energy: -14.986
bonds (distance) P-C4' energy: -16.680
flat angles C4'-P-C4' energy: -18.064
flat angles P-C4'-P energy: -8.045
tors. eta vs tors. theta energy: -12.195
Dist. restrs. and SS energy: 3.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 67
Temperature: 1.100000
Total energy: -315.331173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.331173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.354777 (E_RNA)
where:
Base-Base interactions energy: -223.994
where: short stacking energy: -83.958
Base-Backbone interact. energy: -0.461
local terms energy: -90.900404
where:
bonds (distance) C4'-P energy: -11.696
bonds (distance) P-C4' energy: -20.218
flat angles C4'-P-C4' energy: -20.531
flat angles P-C4'-P energy: -16.210
tors. eta vs tors. theta energy: -22.244
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: 6, replica: 3
=====================================
Write number: 67
Temperature: 1.150000
Total energy: -304.794407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.794407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.120530 (E_RNA)
where:
Base-Base interactions energy: -221.945
where: short stacking energy: -90.513
Base-Backbone interact. energy: -0.474
local terms energy: -82.702255
where:
bonds (distance) C4'-P energy: -15.481
bonds (distance) P-C4' energy: -11.702
flat angles C4'-P-C4' energy: -18.274
flat angles P-C4'-P energy: -15.343
tors. eta vs tors. theta energy: -21.902
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: 7, replica: 4
=====================================
Write number: 67
Temperature: 1.200000
Total energy: -270.613088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.613088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.887749 (E_RNA)
where:
Base-Base interactions energy: -193.362
where: short stacking energy: -67.900
Base-Backbone interact. energy: -1.693
local terms energy: -75.833187
where:
bonds (distance) C4'-P energy: -17.302
bonds (distance) P-C4' energy: -16.910
flat angles C4'-P-C4' energy: -11.640
flat angles P-C4'-P energy: -11.098
tors. eta vs tors. theta energy: -18.884
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: 9
=====================================
Write number: 67
Temperature: 1.250000
Total energy: -225.210172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.210172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.286730 (E_RNA)
where:
Base-Base interactions energy: -160.180
where: short stacking energy: -56.216
Base-Backbone interact. energy: -1.119
local terms energy: -63.987890
where:
bonds (distance) C4'-P energy: -14.126
bonds (distance) P-C4' energy: -13.975
flat angles C4'-P-C4' energy: -17.453
flat angles P-C4'-P energy: -10.579
tors. eta vs tors. theta energy: -7.856
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 67
Temperature: 1.300000
Total energy: -229.838821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.838821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.255489 (E_RNA)
where:
Base-Base interactions energy: -155.730
where: short stacking energy: -62.705
Base-Backbone interact. energy: -0.460
local terms energy: -75.064723
where:
bonds (distance) C4'-P energy: -19.666
bonds (distance) P-C4' energy: -16.600
flat angles C4'-P-C4' energy: -17.429
flat angles P-C4'-P energy: -12.687
tors. eta vs tors. theta energy: -8.682
Dist. restrs. and SS energy: 1.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 67
Temperature: 1.350000
Total energy: -238.045893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.045893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.594803 (E_RNA)
where:
Base-Base interactions energy: -165.039
where: short stacking energy: -53.993
Base-Backbone interact. energy: -0.777
local terms energy: -72.778636
where:
bonds (distance) C4'-P energy: -15.091
bonds (distance) P-C4' energy: -20.455
flat angles C4'-P-C4' energy: -13.918
flat angles P-C4'-P energy: -11.361
tors. eta vs tors. theta energy: -11.954
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: 1, replica: 10
=====================================
Write number: 68
Temperature: 0.900000
Total energy: -338.896744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.896744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.251348 (E_RNA)
where:
Base-Base interactions energy: -244.705
where: short stacking energy: -104.071
Base-Backbone interact. energy: -0.743
local terms energy: -93.803041
where:
bonds (distance) C4'-P energy: -18.448
bonds (distance) P-C4' energy: -20.418
flat angles C4'-P-C4' energy: -18.802
flat angles P-C4'-P energy: -13.815
tors. eta vs tors. theta energy: -22.320
Dist. restrs. and SS energy: 0.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 68
Temperature: 0.950000
Total energy: -314.327742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.327742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.597184 (E_RNA)
where:
Base-Base interactions energy: -222.103
where: short stacking energy: -79.237
Base-Backbone interact. energy: -0.502
local terms energy: -91.991768
where:
bonds (distance) C4'-P energy: -21.674
bonds (distance) P-C4' energy: -15.909
flat angles C4'-P-C4' energy: -23.008
flat angles P-C4'-P energy: -11.936
tors. eta vs tors. theta energy: -19.465
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: 68
Temperature: 1.000000
Total energy: -289.627954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.627954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.837777 (E_RNA)
where:
Base-Base interactions energy: -213.956
where: short stacking energy: -83.819
Base-Backbone interact. energy: -0.558
local terms energy: -75.323844
where:
bonds (distance) C4'-P energy: -13.720
bonds (distance) P-C4' energy: -17.713
flat angles C4'-P-C4' energy: -15.338
flat angles P-C4'-P energy: -13.009
tors. eta vs tors. theta energy: -15.544
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: 68
Temperature: 1.050000
Total energy: -262.225018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.225018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.911533 (E_RNA)
where:
Base-Base interactions energy: -186.164
where: short stacking energy: -73.974
Base-Backbone interact. energy: -0.991
local terms energy: -78.757069
where:
bonds (distance) C4'-P energy: -18.568
bonds (distance) P-C4' energy: -17.373
flat angles C4'-P-C4' energy: -16.001
flat angles P-C4'-P energy: -11.708
tors. eta vs tors. theta energy: -15.107
Dist. restrs. and SS energy: 3.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 68
Temperature: 1.100000
Total energy: -296.438867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.438867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.498548 (E_RNA)
where:
Base-Base interactions energy: -208.137
where: short stacking energy: -79.673
Base-Backbone interact. energy: -0.265
local terms energy: -88.095965
where:
bonds (distance) C4'-P energy: -14.769
bonds (distance) P-C4' energy: -18.195
flat angles C4'-P-C4' energy: -18.514
flat angles P-C4'-P energy: -16.353
tors. eta vs tors. theta energy: -20.265
Dist. restrs. and SS energy: 0.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 68
Temperature: 1.150000
Total energy: -304.696298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.696298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.875137 (E_RNA)
where:
Base-Base interactions energy: -216.643
where: short stacking energy: -87.842
Base-Backbone interact. energy: -0.729
local terms energy: -87.503115
where:
bonds (distance) C4'-P energy: -14.287
bonds (distance) P-C4' energy: -19.974
flat angles C4'-P-C4' energy: -20.701
flat angles P-C4'-P energy: -11.271
tors. eta vs tors. theta energy: -21.271
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: 7, replica: 9
=====================================
Write number: 68
Temperature: 1.200000
Total energy: -239.869215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.869215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.211325 (E_RNA)
where:
Base-Base interactions energy: -167.861
where: short stacking energy: -67.627
Base-Backbone interact. energy: -0.302
local terms energy: -72.048270
where:
bonds (distance) C4'-P energy: -14.822
bonds (distance) P-C4' energy: -18.627
flat angles C4'-P-C4' energy: -19.617
flat angles P-C4'-P energy: -9.900
tors. eta vs tors. theta energy: -9.081
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 68
Temperature: 1.250000
Total energy: -273.283905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.283905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.898524 (E_RNA)
where:
Base-Base interactions energy: -192.699
where: short stacking energy: -70.949
Base-Backbone interact. energy: -0.696
local terms energy: -80.503173
where:
bonds (distance) C4'-P energy: -16.737
bonds (distance) P-C4' energy: -18.386
flat angles C4'-P-C4' energy: -15.826
flat angles P-C4'-P energy: -10.167
tors. eta vs tors. theta energy: -19.387
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: 9, replica: 7
=====================================
Write number: 68
Temperature: 1.300000
Total energy: -223.346248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.346248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.708988 (E_RNA)
where:
Base-Base interactions energy: -163.327
where: short stacking energy: -51.862
Base-Backbone interact. energy: -0.219
local terms energy: -60.163460
where:
bonds (distance) C4'-P energy: -12.456
bonds (distance) P-C4' energy: -14.244
flat angles C4'-P-C4' energy: -17.035
flat angles P-C4'-P energy: -8.731
tors. eta vs tors. theta energy: -7.698
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: 10, replica: 8
=====================================
Write number: 68
Temperature: 1.350000
Total energy: -222.706073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.706073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.851331 (E_RNA)
where:
Base-Base interactions energy: -166.821
where: short stacking energy: -62.773
Base-Backbone interact. energy: -0.378
local terms energy: -55.652636
where:
bonds (distance) C4'-P energy: -9.767
bonds (distance) P-C4' energy: -13.347
flat angles C4'-P-C4' energy: -13.048
flat angles P-C4'-P energy: -9.526
tors. eta vs tors. theta energy: -9.966
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: 1, replica: 10
=====================================
Write number: 69
Temperature: 0.900000
Total energy: -337.328308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.328308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.330652 (E_RNA)
where:
Base-Base interactions energy: -239.798
where: short stacking energy: -104.335
Base-Backbone interact. energy: 1.500
local terms energy: -99.032239
where:
bonds (distance) C4'-P energy: -19.331
bonds (distance) P-C4' energy: -19.854
flat angles C4'-P-C4' energy: -20.258
flat angles P-C4'-P energy: -14.936
tors. eta vs tors. theta energy: -24.653
Dist. restrs. and SS energy: 0.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 69
Temperature: 0.950000
Total energy: -307.199076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.199076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.344371 (E_RNA)
where:
Base-Base interactions energy: -214.938
where: short stacking energy: -76.005
Base-Backbone interact. energy: -0.471
local terms energy: -91.935480
where:
bonds (distance) C4'-P energy: -19.267
bonds (distance) P-C4' energy: -22.131
flat angles C4'-P-C4' energy: -16.216
flat angles P-C4'-P energy: -15.278
tors. eta vs tors. theta energy: -19.042
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 69
Temperature: 1.000000
Total energy: -294.017067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.017067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.346007 (E_RNA)
where:
Base-Base interactions energy: -205.310
where: short stacking energy: -78.353
Base-Backbone interact. energy: -0.743
local terms energy: -88.292884
where:
bonds (distance) C4'-P energy: -17.629
bonds (distance) P-C4' energy: -21.497
flat angles C4'-P-C4' energy: -21.011
flat angles P-C4'-P energy: -13.685
tors. eta vs tors. theta energy: -14.472
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 69
Temperature: 1.050000
Total energy: -327.196770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.196770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.206852 (E_RNA)
where:
Base-Base interactions energy: -229.895
where: short stacking energy: -88.256
Base-Backbone interact. energy: -0.708
local terms energy: -96.603527
where:
bonds (distance) C4'-P energy: -16.386
bonds (distance) P-C4' energy: -20.561
flat angles C4'-P-C4' energy: -20.718
flat angles P-C4'-P energy: -16.760
tors. eta vs tors. theta energy: -22.179
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: 2
=====================================
Write number: 69
Temperature: 1.100000
Total energy: -262.410096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.410096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.469636 (E_RNA)
where:
Base-Base interactions energy: -183.374
where: short stacking energy: -61.636
Base-Backbone interact. energy: -0.478
local terms energy: -80.618222
where:
bonds (distance) C4'-P energy: -13.488
bonds (distance) P-C4' energy: -21.405
flat angles C4'-P-C4' energy: -18.887
flat angles P-C4'-P energy: -10.483
tors. eta vs tors. theta energy: -16.355
Dist. restrs. and SS energy: 2.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 69
Temperature: 1.150000
Total energy: -305.950418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.950418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.079701 (E_RNA)
where:
Base-Base interactions energy: -221.392
where: short stacking energy: -81.348
Base-Backbone interact. energy: -0.059
local terms energy: -84.628125
where:
bonds (distance) C4'-P energy: -17.045
bonds (distance) P-C4' energy: -14.902
flat angles C4'-P-C4' energy: -14.131
flat angles P-C4'-P energy: -13.088
tors. eta vs tors. theta energy: -25.463
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: 9
=====================================
Write number: 69
Temperature: 1.200000
Total energy: -239.958618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.958618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.304435 (E_RNA)
where:
Base-Base interactions energy: -169.705
where: short stacking energy: -58.848
Base-Backbone interact. energy: -0.350
local terms energy: -70.249846
where:
bonds (distance) C4'-P energy: -18.512
bonds (distance) P-C4' energy: -15.318
flat angles C4'-P-C4' energy: -14.574
flat angles P-C4'-P energy: -8.794
tors. eta vs tors. theta energy: -13.052
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 69
Temperature: 1.250000
Total energy: -236.751831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.751831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.980828 (E_RNA)
where:
Base-Base interactions energy: -172.680
where: short stacking energy: -68.094
Base-Backbone interact. energy: -0.718
local terms energy: -63.583538
where:
bonds (distance) C4'-P energy: -18.242
bonds (distance) P-C4' energy: -11.939
flat angles C4'-P-C4' energy: -16.943
flat angles P-C4'-P energy: -1.607
tors. eta vs tors. theta energy: -14.852
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: 4
=====================================
Write number: 69
Temperature: 1.300000
Total energy: -256.022048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.022048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.242679 (E_RNA)
where:
Base-Base interactions energy: -184.673
where: short stacking energy: -66.315
Base-Backbone interact. energy: -0.559
local terms energy: -71.010535
where:
bonds (distance) C4'-P energy: -12.217
bonds (distance) P-C4' energy: -17.440
flat angles C4'-P-C4' energy: -19.421
flat angles P-C4'-P energy: -12.248
tors. eta vs tors. theta energy: -9.685
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: 10, replica: 8
=====================================
Write number: 69
Temperature: 1.350000
Total energy: -223.583689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.583689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.510709 (E_RNA)
where:
Base-Base interactions energy: -157.171
where: short stacking energy: -56.295
Base-Backbone interact. energy: -1.758
local terms energy: -66.581691
where:
bonds (distance) C4'-P energy: -20.362
bonds (distance) P-C4' energy: -16.138
flat angles C4'-P-C4' energy: -14.254
flat angles P-C4'-P energy: -9.196
tors. eta vs tors. theta energy: -6.632
Dist. restrs. and SS energy: 1.927 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 70
Temperature: 0.900000
Total energy: -313.973072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.973072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.040538 (E_RNA)
where:
Base-Base interactions energy: -220.615
where: short stacking energy: -83.280
Base-Backbone interact. energy: -3.546
local terms energy: -89.880287
where:
bonds (distance) C4'-P energy: -16.380
bonds (distance) P-C4' energy: -16.889
flat angles C4'-P-C4' energy: -22.252
flat angles P-C4'-P energy: -13.462
tors. eta vs tors. theta energy: -20.897
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: 10
=====================================
Write number: 70
Temperature: 0.950000
Total energy: -334.360352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.360352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.387738 (E_RNA)
where:
Base-Base interactions energy: -235.332
where: short stacking energy: -92.780
Base-Backbone interact. energy: -0.648
local terms energy: -98.408213
where:
bonds (distance) C4'-P energy: -20.497
bonds (distance) P-C4' energy: -20.504
flat angles C4'-P-C4' energy: -16.910
flat angles P-C4'-P energy: -17.116
tors. eta vs tors. theta energy: -23.381
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: 3, replica: 3
=====================================
Write number: 70
Temperature: 1.000000
Total energy: -319.827480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.827480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.141572 (E_RNA)
where:
Base-Base interactions energy: -225.405
where: short stacking energy: -91.058
Base-Backbone interact. energy: -0.783
local terms energy: -93.953668
where:
bonds (distance) C4'-P energy: -12.533
bonds (distance) P-C4' energy: -21.470
flat angles C4'-P-C4' energy: -20.628
flat angles P-C4'-P energy: -14.122
tors. eta vs tors. theta energy: -25.201
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 70
Temperature: 1.050000
Total energy: -299.429842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.429842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.631425 (E_RNA)
where:
Base-Base interactions energy: -216.969
where: short stacking energy: -80.650
Base-Backbone interact. energy: -0.406
local terms energy: -82.256943
where:
bonds (distance) C4'-P energy: -14.701
bonds (distance) P-C4' energy: -21.892
flat angles C4'-P-C4' energy: -17.453
flat angles P-C4'-P energy: -12.526
tors. eta vs tors. theta energy: -15.685
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: 6
=====================================
Write number: 70
Temperature: 1.100000
Total energy: -323.091068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.091068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.093107 (E_RNA)
where:
Base-Base interactions energy: -231.704
where: short stacking energy: -94.034
Base-Backbone interact. energy: -0.521
local terms energy: -90.868303
where:
bonds (distance) C4'-P energy: -21.253
bonds (distance) P-C4' energy: -11.493
flat angles C4'-P-C4' energy: -19.184
flat angles P-C4'-P energy: -14.221
tors. eta vs tors. theta energy: -24.718
Dist. restrs. and SS energy: 0.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 70
Temperature: 1.150000
Total energy: -264.148511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.148511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.496488 (E_RNA)
where:
Base-Base interactions energy: -180.291
where: short stacking energy: -76.997
Base-Backbone interact. energy: -0.871
local terms energy: -85.334761
where:
bonds (distance) C4'-P energy: -14.499
bonds (distance) P-C4' energy: -20.711
flat angles C4'-P-C4' energy: -18.990
flat angles P-C4'-P energy: -10.079
tors. eta vs tors. theta energy: -21.056
Dist. restrs. and SS energy: 2.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 70
Temperature: 1.200000
Total energy: -241.580134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.580134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.751376 (E_RNA)
where:
Base-Base interactions energy: -181.807
where: short stacking energy: -66.680
Base-Backbone interact. energy: -0.300
local terms energy: -59.644795
where:
bonds (distance) C4'-P energy: -18.077
bonds (distance) P-C4' energy: -9.459
flat angles C4'-P-C4' energy: -11.337
flat angles P-C4'-P energy: -5.627
tors. eta vs tors. theta energy: -15.145
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: 9
=====================================
Write number: 70
Temperature: 1.250000
Total energy: -238.382117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.382117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.450311 (E_RNA)
where:
Base-Base interactions energy: -162.467
where: short stacking energy: -60.418
Base-Backbone interact. energy: -1.631
local terms energy: -74.351993
where:
bonds (distance) C4'-P energy: -18.067
bonds (distance) P-C4' energy: -12.948
flat angles C4'-P-C4' energy: -16.978
flat angles P-C4'-P energy: -14.061
tors. eta vs tors. theta energy: -12.297
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 70
Temperature: 1.300000
Total energy: -261.336377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.336377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.513128 (E_RNA)
where:
Base-Base interactions energy: -189.124
where: short stacking energy: -66.231
Base-Backbone interact. energy: -0.500
local terms energy: -71.888732
where:
bonds (distance) C4'-P energy: -14.576
bonds (distance) P-C4' energy: -18.886
flat angles C4'-P-C4' energy: -16.974
flat angles P-C4'-P energy: -6.515
tors. eta vs tors. theta energy: -14.938
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: 10, replica: 8
=====================================
Write number: 70
Temperature: 1.350000
Total energy: -211.891923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.891923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.436070 (E_RNA)
where:
Base-Base interactions energy: -140.358
where: short stacking energy: -48.759
Base-Backbone interact. energy: -0.510
local terms energy: -71.567267
where:
bonds (distance) C4'-P energy: -19.508
bonds (distance) P-C4' energy: -16.360
flat angles C4'-P-C4' energy: -15.013
flat angles P-C4'-P energy: -9.333
tors. eta vs tors. theta energy: -11.354
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: 1, replica: 5
=====================================
Write number: 71
Temperature: 0.900000
Total energy: -310.405048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.405048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.497415 (E_RNA)
where:
Base-Base interactions energy: -214.801
where: short stacking energy: -81.463
Base-Backbone interact. energy: -1.241
local terms energy: -94.455535
where:
bonds (distance) C4'-P energy: -21.565
bonds (distance) P-C4' energy: -16.438
flat angles C4'-P-C4' energy: -21.116
flat angles P-C4'-P energy: -16.691
tors. eta vs tors. theta energy: -18.645
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 71
Temperature: 0.950000
Total energy: -323.541022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.541022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.763025 (E_RNA)
where:
Base-Base interactions energy: -229.390
where: short stacking energy: -90.018
Base-Backbone interact. energy: -0.923
local terms energy: -93.450335
where:
bonds (distance) C4'-P energy: -15.700
bonds (distance) P-C4' energy: -24.015
flat angles C4'-P-C4' energy: -16.203
flat angles P-C4'-P energy: -14.552
tors. eta vs tors. theta energy: -22.980
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: 3
=====================================
Write number: 71
Temperature: 1.000000
Total energy: -314.912675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.912675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.954565 (E_RNA)
where:
Base-Base interactions energy: -235.041
where: short stacking energy: -92.198
Base-Backbone interact. energy: 0.462
local terms energy: -80.375476
where:
bonds (distance) C4'-P energy: -13.540
bonds (distance) P-C4' energy: -13.899
flat angles C4'-P-C4' energy: -15.408
flat angles P-C4'-P energy: -15.323
tors. eta vs tors. theta energy: -22.205
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: 4, replica: 6
=====================================
Write number: 71
Temperature: 1.050000
Total energy: -321.023117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.023117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.059259 (E_RNA)
where:
Base-Base interactions energy: -223.721
where: short stacking energy: -86.284
Base-Backbone interact. energy: -0.398
local terms energy: -96.939560
where:
bonds (distance) C4'-P energy: -14.789
bonds (distance) P-C4' energy: -20.125
flat angles C4'-P-C4' energy: -19.763
flat angles P-C4'-P energy: -15.155
tors. eta vs tors. theta energy: -27.109
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: 5, replica: 1
=====================================
Write number: 71
Temperature: 1.100000
Total energy: -291.895584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.895584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.000189 (E_RNA)
where:
Base-Base interactions energy: -206.167
where: short stacking energy: -76.583
Base-Backbone interact. energy: -0.792
local terms energy: -85.041632
where:
bonds (distance) C4'-P energy: -14.537
bonds (distance) P-C4' energy: -19.579
flat angles C4'-P-C4' energy: -16.681
flat angles P-C4'-P energy: -17.230
tors. eta vs tors. theta energy: -17.015
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: 7
=====================================
Write number: 71
Temperature: 1.150000
Total energy: -269.444540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.444540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.510358 (E_RNA)
where:
Base-Base interactions energy: -196.184
where: short stacking energy: -67.809
Base-Backbone interact. energy: -0.495
local terms energy: -72.831177
where:
bonds (distance) C4'-P energy: -13.332
bonds (distance) P-C4' energy: -16.688
flat angles C4'-P-C4' energy: -15.840
flat angles P-C4'-P energy: -11.715
tors. eta vs tors. theta energy: -15.256
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: 2
=====================================
Write number: 71
Temperature: 1.200000
Total energy: -248.051401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.051401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.396081 (E_RNA)
where:
Base-Base interactions energy: -167.590
where: short stacking energy: -60.887
Base-Backbone interact. energy: -0.716
local terms energy: -81.090348
where:
bonds (distance) C4'-P energy: -20.515
bonds (distance) P-C4' energy: -19.520
flat angles C4'-P-C4' energy: -19.890
flat angles P-C4'-P energy: -4.844
tors. eta vs tors. theta energy: -16.322
Dist. restrs. and SS energy: 1.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 71
Temperature: 1.250000
Total energy: -273.620015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.620015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.620015 (E_RNA)
where:
Base-Base interactions energy: -201.155
where: short stacking energy: -76.971
Base-Backbone interact. energy: -0.409
local terms energy: -72.056917
where:
bonds (distance) C4'-P energy: -12.048
bonds (distance) P-C4' energy: -22.060
flat angles C4'-P-C4' energy: -13.883
flat angles P-C4'-P energy: -7.080
tors. eta vs tors. theta energy: -16.986
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: 9, replica: 9
=====================================
Write number: 71
Temperature: 1.300000
Total energy: -260.057128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.057128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.141764 (E_RNA)
where:
Base-Base interactions energy: -182.916
where: short stacking energy: -66.824
Base-Backbone interact. energy: -1.153
local terms energy: -76.072632
where:
bonds (distance) C4'-P energy: -18.013
bonds (distance) P-C4' energy: -21.115
flat angles C4'-P-C4' energy: -14.584
flat angles P-C4'-P energy: -8.175
tors. eta vs tors. theta energy: -14.186
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: 10, replica: 8
=====================================
Write number: 71
Temperature: 1.350000
Total energy: -223.924999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.924999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.562612 (E_RNA)
where:
Base-Base interactions energy: -160.210
where: short stacking energy: -63.824
Base-Backbone interact. energy: -1.291
local terms energy: -63.060630
where:
bonds (distance) C4'-P energy: -12.423
bonds (distance) P-C4' energy: -12.582
flat angles C4'-P-C4' energy: -16.795
flat angles P-C4'-P energy: -7.694
tors. eta vs tors. theta energy: -13.567
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: 1, replica: 5
=====================================
Write number: 72
Temperature: 0.900000
Total energy: -311.980654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.980654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.157733 (E_RNA)
where:
Base-Base interactions energy: -216.952
where: short stacking energy: -82.189
Base-Backbone interact. energy: -1.071
local terms energy: -94.134093
where:
bonds (distance) C4'-P energy: -18.196
bonds (distance) P-C4' energy: -19.967
flat angles C4'-P-C4' energy: -24.288
flat angles P-C4'-P energy: -10.317
tors. eta vs tors. theta energy: -21.366
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: 10
=====================================
Write number: 72
Temperature: 0.950000
Total energy: -311.447058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.447058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.472444 (E_RNA)
where:
Base-Base interactions energy: -222.305
where: short stacking energy: -81.755
Base-Backbone interact. energy: -0.903
local terms energy: -88.264111
where:
bonds (distance) C4'-P energy: -14.384
bonds (distance) P-C4' energy: -20.725
flat angles C4'-P-C4' energy: -20.620
flat angles P-C4'-P energy: -10.297
tors. eta vs tors. theta energy: -22.238
Dist. restrs. and SS energy: 0.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 72
Temperature: 1.000000
Total energy: -329.719012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.719012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.829767 (E_RNA)
where:
Base-Base interactions energy: -237.689
where: short stacking energy: -94.489
Base-Backbone interact. energy: -0.429
local terms energy: -91.712064
where:
bonds (distance) C4'-P energy: -16.850
bonds (distance) P-C4' energy: -15.943
flat angles C4'-P-C4' energy: -20.233
flat angles P-C4'-P energy: -14.514
tors. eta vs tors. theta energy: -24.172
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: 4, replica: 6
=====================================
Write number: 72
Temperature: 1.050000
Total energy: -305.545542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.545542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.657135 (E_RNA)
where:
Base-Base interactions energy: -216.843
where: short stacking energy: -88.708
Base-Backbone interact. energy: -0.219
local terms energy: -88.595491
where:
bonds (distance) C4'-P energy: -18.361
bonds (distance) P-C4' energy: -17.335
flat angles C4'-P-C4' energy: -17.152
flat angles P-C4'-P energy: -13.125
tors. eta vs tors. theta energy: -22.622
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: 7
=====================================
Write number: 72
Temperature: 1.100000
Total energy: -277.876877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.876877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.917108 (E_RNA)
where:
Base-Base interactions energy: -210.196
where: short stacking energy: -78.425
Base-Backbone interact. energy: -0.798
local terms energy: -66.923437
where:
bonds (distance) C4'-P energy: -12.575
bonds (distance) P-C4' energy: -10.845
flat angles C4'-P-C4' energy: -12.941
flat angles P-C4'-P energy: -15.559
tors. eta vs tors. theta energy: -15.003
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: 6, replica: 1
=====================================
Write number: 72
Temperature: 1.150000
Total energy: -273.399457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.399457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.769862 (E_RNA)
where:
Base-Base interactions energy: -200.116
where: short stacking energy: -70.361
Base-Backbone interact. energy: -1.316
local terms energy: -72.338156
where:
bonds (distance) C4'-P energy: -15.729
bonds (distance) P-C4' energy: -19.638
flat angles C4'-P-C4' energy: -13.758
flat angles P-C4'-P energy: -12.442
tors. eta vs tors. theta energy: -10.770
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: 7, replica: 4
=====================================
Write number: 72
Temperature: 1.200000
Total energy: -284.199887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.199887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.272149 (E_RNA)
where:
Base-Base interactions energy: -208.756
where: short stacking energy: -73.929
Base-Backbone interact. energy: -0.909
local terms energy: -74.606328
where:
bonds (distance) C4'-P energy: -19.664
bonds (distance) P-C4' energy: -15.477
flat angles C4'-P-C4' energy: -12.532
flat angles P-C4'-P energy: -9.062
tors. eta vs tors. theta energy: -17.872
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: 8, replica: 2
=====================================
Write number: 72
Temperature: 1.250000
Total energy: -241.229976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.229976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.707354 (E_RNA)
where:
Base-Base interactions energy: -174.282
where: short stacking energy: -62.098
Base-Backbone interact. energy: -1.311
local terms energy: -68.114627
where:
bonds (distance) C4'-P energy: -8.151
bonds (distance) P-C4' energy: -16.459
flat angles C4'-P-C4' energy: -15.527
flat angles P-C4'-P energy: -13.817
tors. eta vs tors. theta energy: -14.160
Dist. restrs. and SS energy: 2.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 72
Temperature: 1.300000
Total energy: -230.326548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.326548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.128532 (E_RNA)
where:
Base-Base interactions energy: -167.054
where: short stacking energy: -70.195
Base-Backbone interact. energy: -0.541
local terms energy: -66.532787
where:
bonds (distance) C4'-P energy: -8.518
bonds (distance) P-C4' energy: -11.937
flat angles C4'-P-C4' energy: -14.414
flat angles P-C4'-P energy: -14.369
tors. eta vs tors. theta energy: -17.295
Dist. restrs. and SS energy: 3.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 72
Temperature: 1.350000
Total energy: -235.204724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.204724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.239172 (E_RNA)
where:
Base-Base interactions energy: -174.874
where: short stacking energy: -62.699
Base-Backbone interact. energy: -0.889
local terms energy: -59.476723
where:
bonds (distance) C4'-P energy: -14.843
bonds (distance) P-C4' energy: -17.087
flat angles C4'-P-C4' energy: -14.322
flat angles P-C4'-P energy: -2.383
tors. eta vs tors. theta energy: -10.841
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: 1, replica: 5
=====================================
Write number: 73
Temperature: 0.900000
Total energy: -316.579987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.579987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.656711 (E_RNA)
where:
Base-Base interactions energy: -218.533
where: short stacking energy: -83.541
Base-Backbone interact. energy: -0.330
local terms energy: -97.793577
where:
bonds (distance) C4'-P energy: -21.794
bonds (distance) P-C4' energy: -21.141
flat angles C4'-P-C4' energy: -19.321
flat angles P-C4'-P energy: -12.847
tors. eta vs tors. theta energy: -22.690
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: 3
=====================================
Write number: 73
Temperature: 0.950000
Total energy: -328.807610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.807610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.896603 (E_RNA)
where:
Base-Base interactions energy: -228.822
where: short stacking energy: -102.198
Base-Backbone interact. energy: -1.320
local terms energy: -98.754813
where:
bonds (distance) C4'-P energy: -19.037
bonds (distance) P-C4' energy: -18.608
flat angles C4'-P-C4' energy: -19.999
flat angles P-C4'-P energy: -14.328
tors. eta vs tors. theta energy: -26.783
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: 10
=====================================
Write number: 73
Temperature: 1.000000
Total energy: -312.426352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.426352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.478120 (E_RNA)
where:
Base-Base interactions energy: -216.318
where: short stacking energy: -89.294
Base-Backbone interact. energy: -0.752
local terms energy: -95.408360
where:
bonds (distance) C4'-P energy: -17.264
bonds (distance) P-C4' energy: -22.285
flat angles C4'-P-C4' energy: -19.375
flat angles P-C4'-P energy: -14.697
tors. eta vs tors. theta energy: -21.787
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: 4, replica: 6
=====================================
Write number: 73
Temperature: 1.050000
Total energy: -308.506352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.506352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.580282 (E_RNA)
where:
Base-Base interactions energy: -223.448
where: short stacking energy: -91.461
Base-Backbone interact. energy: -0.536
local terms energy: -84.595545
where:
bonds (distance) C4'-P energy: -20.866
bonds (distance) P-C4' energy: -14.497
flat angles C4'-P-C4' energy: -15.419
flat angles P-C4'-P energy: -12.799
tors. eta vs tors. theta energy: -21.014
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: 7
=====================================
Write number: 73
Temperature: 1.100000
Total energy: -280.490703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.490703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.811447 (E_RNA)
where:
Base-Base interactions energy: -196.783
where: short stacking energy: -75.048
Base-Backbone interact. energy: -0.447
local terms energy: -83.581185
where:
bonds (distance) C4'-P energy: -18.424
bonds (distance) P-C4' energy: -13.647
flat angles C4'-P-C4' energy: -22.098
flat angles P-C4'-P energy: -15.739
tors. eta vs tors. theta energy: -13.674
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 73
Temperature: 1.150000
Total energy: -300.417249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.417249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.474060 (E_RNA)
where:
Base-Base interactions energy: -218.872
where: short stacking energy: -75.467
Base-Backbone interact. energy: -0.937
local terms energy: -80.665796
where:
bonds (distance) C4'-P energy: -17.481
bonds (distance) P-C4' energy: -16.861
flat angles C4'-P-C4' energy: -20.791
flat angles P-C4'-P energy: -9.145
tors. eta vs tors. theta energy: -16.388
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: 7, replica: 1
=====================================
Write number: 73
Temperature: 1.200000
Total energy: -255.126233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.126233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.231063 (E_RNA)
where:
Base-Base interactions energy: -190.283
where: short stacking energy: -68.443
Base-Backbone interact. energy: -0.067
local terms energy: -64.881018
where:
bonds (distance) C4'-P energy: -16.735
bonds (distance) P-C4' energy: -10.164
flat angles C4'-P-C4' energy: -20.229
flat angles P-C4'-P energy: -10.374
tors. eta vs tors. theta energy: -7.379
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 73
Temperature: 1.250000
Total energy: -242.310371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.310371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.020316 (E_RNA)
where:
Base-Base interactions energy: -169.275
where: short stacking energy: -72.255
Base-Backbone interact. energy: -0.247
local terms energy: -73.498572
where:
bonds (distance) C4'-P energy: -15.766
bonds (distance) P-C4' energy: -20.268
flat angles C4'-P-C4' energy: -14.936
flat angles P-C4'-P energy: -6.636
tors. eta vs tors. theta energy: -15.892
Dist. restrs. and SS energy: 0.710 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 73
Temperature: 1.300000
Total energy: -226.166487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.166487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.812947 (E_RNA)
where:
Base-Base interactions energy: -157.258
where: short stacking energy: -53.242
Base-Backbone interact. energy: -0.628
local terms energy: -70.926501
where:
bonds (distance) C4'-P energy: -16.459
bonds (distance) P-C4' energy: -17.465
flat angles C4'-P-C4' energy: -19.391
flat angles P-C4'-P energy: -6.394
tors. eta vs tors. theta energy: -11.217
Dist. restrs. and SS energy: 2.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 73
Temperature: 1.350000
Total energy: -231.151850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.151850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.198702 (E_RNA)
where:
Base-Base interactions energy: -160.835
where: short stacking energy: -59.202
Base-Backbone interact. energy: -1.334
local terms energy: -69.030540
where:
bonds (distance) C4'-P energy: -15.664
bonds (distance) P-C4' energy: -18.839
flat angles C4'-P-C4' energy: -16.706
flat angles P-C4'-P energy: -10.564
tors. eta vs tors. theta energy: -7.258
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: 1, replica: 3
=====================================
Write number: 74
Temperature: 0.900000
Total energy: -334.678086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.678086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.830122 (E_RNA)
where:
Base-Base interactions energy: -229.929
where: short stacking energy: -90.397
Base-Backbone interact. energy: -0.569
local terms energy: -104.331575
where:
bonds (distance) C4'-P energy: -22.312
bonds (distance) P-C4' energy: -18.848
flat angles C4'-P-C4' energy: -21.641
flat angles P-C4'-P energy: -15.800
tors. eta vs tors. theta energy: -25.731
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 74
Temperature: 0.950000
Total energy: -320.352676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.352676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.646264 (E_RNA)
where:
Base-Base interactions energy: -223.662
where: short stacking energy: -92.788
Base-Backbone interact. energy: -0.498
local terms energy: -96.486037
where:
bonds (distance) C4'-P energy: -22.158
bonds (distance) P-C4' energy: -18.940
flat angles C4'-P-C4' energy: -17.733
flat angles P-C4'-P energy: -16.364
tors. eta vs tors. theta energy: -21.290
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: 6
=====================================
Write number: 74
Temperature: 1.000000
Total energy: -311.078158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.078158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.139694 (E_RNA)
where:
Base-Base interactions energy: -215.639
where: short stacking energy: -80.396
Base-Backbone interact. energy: -0.336
local terms energy: -95.164949
where:
bonds (distance) C4'-P energy: -19.446
bonds (distance) P-C4' energy: -19.981
flat angles C4'-P-C4' energy: -18.944
flat angles P-C4'-P energy: -17.056
tors. eta vs tors. theta energy: -19.738
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 74
Temperature: 1.050000
Total energy: -293.885245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.885245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.078632 (E_RNA)
where:
Base-Base interactions energy: -206.140
where: short stacking energy: -78.449
Base-Backbone interact. energy: -0.503
local terms energy: -87.435806
where:
bonds (distance) C4'-P energy: -19.203
bonds (distance) P-C4' energy: -15.947
flat angles C4'-P-C4' energy: -24.618
flat angles P-C4'-P energy: -12.946
tors. eta vs tors. theta energy: -14.723
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: 4
=====================================
Write number: 74
Temperature: 1.100000
Total energy: -283.361265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.361265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.396932 (E_RNA)
where:
Base-Base interactions energy: -205.434
where: short stacking energy: -72.296
Base-Backbone interact. energy: -0.407
local terms energy: -77.555567
where:
bonds (distance) C4'-P energy: -11.291
bonds (distance) P-C4' energy: -15.385
flat angles C4'-P-C4' energy: -19.067
flat angles P-C4'-P energy: -14.056
tors. eta vs tors. theta energy: -17.757
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: 6, replica: 7
=====================================
Write number: 74
Temperature: 1.150000
Total energy: -284.342135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.342135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.380879 (E_RNA)
where:
Base-Base interactions energy: -215.574
where: short stacking energy: -72.647
Base-Backbone interact. energy: -0.168
local terms energy: -68.639304
where:
bonds (distance) C4'-P energy: -18.833
bonds (distance) P-C4' energy: -9.607
flat angles C4'-P-C4' energy: -12.349
flat angles P-C4'-P energy: -11.789
tors. eta vs tors. theta energy: -16.061
Dist. restrs. and SS energy: 0.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 74
Temperature: 1.200000
Total energy: -237.654248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.654248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.171745 (E_RNA)
where:
Base-Base interactions energy: -169.020
where: short stacking energy: -68.212
Base-Backbone interact. energy: -0.261
local terms energy: -71.891296
where:
bonds (distance) C4'-P energy: -11.161
bonds (distance) P-C4' energy: -19.057
flat angles C4'-P-C4' energy: -16.832
flat angles P-C4'-P energy: -11.985
tors. eta vs tors. theta energy: -12.855
Dist. restrs. and SS energy: 3.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 74
Temperature: 1.250000
Total energy: -262.835525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.835525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.351328 (E_RNA)
where:
Base-Base interactions energy: -184.740
where: short stacking energy: -63.672
Base-Backbone interact. energy: -0.917
local terms energy: -77.693654
where:
bonds (distance) C4'-P energy: -16.664
bonds (distance) P-C4' energy: -16.498
flat angles C4'-P-C4' energy: -20.277
flat angles P-C4'-P energy: -11.462
tors. eta vs tors. theta energy: -12.792
Dist. restrs. and SS energy: 0.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 74
Temperature: 1.300000
Total energy: -233.743338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.743338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.024184 (E_RNA)
where:
Base-Base interactions energy: -169.310
where: short stacking energy: -61.842
Base-Backbone interact. energy: -0.279
local terms energy: -67.435747
where:
bonds (distance) C4'-P energy: -13.443
bonds (distance) P-C4' energy: -15.443
flat angles C4'-P-C4' energy: -12.610
flat angles P-C4'-P energy: -11.742
tors. eta vs tors. theta energy: -14.198
Dist. restrs. and SS energy: 3.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 74
Temperature: 1.350000
Total energy: -245.836714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.836714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.262959 (E_RNA)
where:
Base-Base interactions energy: -179.394
where: short stacking energy: -64.163
Base-Backbone interact. energy: -1.669
local terms energy: -65.199912
where:
bonds (distance) C4'-P energy: -16.347
bonds (distance) P-C4' energy: -16.791
flat angles C4'-P-C4' energy: -12.360
flat angles P-C4'-P energy: -11.434
tors. eta vs tors. theta energy: -8.268
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 75
Temperature: 0.900000
Total energy: -334.791921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.791921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.864792 (E_RNA)
where:
Base-Base interactions energy: -237.084
where: short stacking energy: -104.185
Base-Backbone interact. energy: -0.416
local terms energy: -97.364329
where:
bonds (distance) C4'-P energy: -17.332
bonds (distance) P-C4' energy: -18.861
flat angles C4'-P-C4' energy: -18.539
flat angles P-C4'-P energy: -14.749
tors. eta vs tors. theta energy: -27.884
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 75
Temperature: 0.950000
Total energy: -303.318752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.318752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.511125 (E_RNA)
where:
Base-Base interactions energy: -220.026
where: short stacking energy: -82.729
Base-Backbone interact. energy: -0.920
local terms energy: -82.564450
where:
bonds (distance) C4'-P energy: -19.178
bonds (distance) P-C4' energy: -14.584
flat angles C4'-P-C4' energy: -19.436
flat angles P-C4'-P energy: -10.707
tors. eta vs tors. theta energy: -18.660
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 75
Temperature: 1.000000
Total energy: -315.688554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.688554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.874644 (E_RNA)
where:
Base-Base interactions energy: -232.385
where: short stacking energy: -92.022
Base-Backbone interact. energy: -1.032
local terms energy: -82.457598
where:
bonds (distance) C4'-P energy: -17.270
bonds (distance) P-C4' energy: -13.701
flat angles C4'-P-C4' energy: -17.280
flat angles P-C4'-P energy: -11.720
tors. eta vs tors. theta energy: -22.488
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: 10
=====================================
Write number: 75
Temperature: 1.050000
Total energy: -298.069094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.069094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.109439 (E_RNA)
where:
Base-Base interactions energy: -215.976
where: short stacking energy: -84.537
Base-Backbone interact. energy: -0.475
local terms energy: -81.658421
where:
bonds (distance) C4'-P energy: -20.378
bonds (distance) P-C4' energy: -17.912
flat angles C4'-P-C4' energy: -16.884
flat angles P-C4'-P energy: -10.913
tors. eta vs tors. theta energy: -15.572
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: 5, replica: 4
=====================================
Write number: 75
Temperature: 1.100000
Total energy: -271.836734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.836734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.909754 (E_RNA)
where:
Base-Base interactions energy: -198.355
where: short stacking energy: -73.199
Base-Backbone interact. energy: -0.324
local terms energy: -73.230637
where:
bonds (distance) C4'-P energy: -18.174
bonds (distance) P-C4' energy: -13.562
flat angles C4'-P-C4' energy: -13.593
flat angles P-C4'-P energy: -10.912
tors. eta vs tors. theta energy: -16.989
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 75
Temperature: 1.150000
Total energy: -278.175748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.175748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.195462 (E_RNA)
where:
Base-Base interactions energy: -216.110
where: short stacking energy: -75.179
Base-Backbone interact. energy: -0.348
local terms energy: -61.737837
where:
bonds (distance) C4'-P energy: -14.330
bonds (distance) P-C4' energy: -8.877
flat angles C4'-P-C4' energy: -13.588
flat angles P-C4'-P energy: -10.997
tors. eta vs tors. theta energy: -13.946
Dist. restrs. and SS energy: 0.020 (S_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: 75
Temperature: 1.200000
Total energy: -245.478356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.478356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.550018 (E_RNA)
where:
Base-Base interactions energy: -165.926
where: short stacking energy: -61.001
Base-Backbone interact. energy: -0.899
local terms energy: -78.725339
where:
bonds (distance) C4'-P energy: -19.455
bonds (distance) P-C4' energy: -16.719
flat angles C4'-P-C4' energy: -12.824
flat angles P-C4'-P energy: -15.290
tors. eta vs tors. theta energy: -14.437
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: 8, replica: 2
=====================================
Write number: 75
Temperature: 1.250000
Total energy: -247.662823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.662823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.670304 (E_RNA)
where:
Base-Base interactions energy: -181.325
where: short stacking energy: -72.199
Base-Backbone interact. energy: -1.145
local terms energy: -69.200077
where:
bonds (distance) C4'-P energy: -19.775
bonds (distance) P-C4' energy: -11.667
flat angles C4'-P-C4' energy: -14.922
flat angles P-C4'-P energy: -8.925
tors. eta vs tors. theta energy: -13.911
Dist. restrs. and SS energy: 4.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 75
Temperature: 1.300000
Total energy: -262.046460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.046460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.397864 (E_RNA)
where:
Base-Base interactions energy: -195.455
where: short stacking energy: -72.739
Base-Backbone interact. energy: -0.639
local terms energy: -66.303548
where:
bonds (distance) C4'-P energy: -13.601
bonds (distance) P-C4' energy: -16.520
flat angles C4'-P-C4' energy: -15.075
flat angles P-C4'-P energy: -9.432
tors. eta vs tors. theta energy: -11.676
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: 9
=====================================
Write number: 75
Temperature: 1.350000
Total energy: -230.828084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.828084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.115093 (E_RNA)
where:
Base-Base interactions energy: -161.279
where: short stacking energy: -59.286
Base-Backbone interact. energy: -0.174
local terms energy: -69.662813
where:
bonds (distance) C4'-P energy: -16.825
bonds (distance) P-C4' energy: -13.417
flat angles C4'-P-C4' energy: -17.014
flat angles P-C4'-P energy: -13.009
tors. eta vs tors. theta energy: -9.399
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: 3
=====================================
Write number: 76
Temperature: 0.900000
Total energy: -334.490993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.490993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.490993 (E_RNA)
where:
Base-Base interactions energy: -237.726
where: short stacking energy: -99.970
Base-Backbone interact. energy: -0.375
local terms energy: -96.390178
where:
bonds (distance) C4'-P energy: -14.392
bonds (distance) P-C4' energy: -21.017
flat angles C4'-P-C4' energy: -19.549
flat angles P-C4'-P energy: -14.584
tors. eta vs tors. theta energy: -26.848
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: 6
=====================================
Write number: 76
Temperature: 0.950000
Total energy: -318.914708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.914708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.045748 (E_RNA)
where:
Base-Base interactions energy: -225.198
where: short stacking energy: -86.989
Base-Backbone interact. energy: -1.472
local terms energy: -92.375272
where:
bonds (distance) C4'-P energy: -17.094
bonds (distance) P-C4' energy: -20.892
flat angles C4'-P-C4' energy: -18.877
flat angles P-C4'-P energy: -16.493
tors. eta vs tors. theta energy: -19.019
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: 5
=====================================
Write number: 76
Temperature: 1.000000
Total energy: -299.905108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.905108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.015148 (E_RNA)
where:
Base-Base interactions energy: -220.224
where: short stacking energy: -85.305
Base-Backbone interact. energy: -0.246
local terms energy: -79.545946
where:
bonds (distance) C4'-P energy: -13.751
bonds (distance) P-C4' energy: -19.012
flat angles C4'-P-C4' energy: -16.349
flat angles P-C4'-P energy: -10.575
tors. eta vs tors. theta energy: -19.858
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 76
Temperature: 1.050000
Total energy: -300.495186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.495186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.638207 (E_RNA)
where:
Base-Base interactions energy: -210.907
where: short stacking energy: -85.077
Base-Backbone interact. energy: -0.385
local terms energy: -89.345451
where:
bonds (distance) C4'-P energy: -13.119
bonds (distance) P-C4' energy: -18.865
flat angles C4'-P-C4' energy: -22.420
flat angles P-C4'-P energy: -16.810
tors. eta vs tors. theta energy: -18.131
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 76
Temperature: 1.100000
Total energy: -277.901752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.901752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.121484 (E_RNA)
where:
Base-Base interactions energy: -201.811
where: short stacking energy: -61.247
Base-Backbone interact. energy: 0.295
local terms energy: -76.604698
where:
bonds (distance) C4'-P energy: -15.857
bonds (distance) P-C4' energy: -21.496
flat angles C4'-P-C4' energy: -11.063
flat angles P-C4'-P energy: -15.219
tors. eta vs tors. theta energy: -12.970
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: 4
=====================================
Write number: 76
Temperature: 1.150000
Total energy: -283.727559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.727559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.864581 (E_RNA)
where:
Base-Base interactions energy: -208.788
where: short stacking energy: -75.954
Base-Backbone interact. energy: -1.055
local terms energy: -74.022169
where:
bonds (distance) C4'-P energy: -14.396
bonds (distance) P-C4' energy: -18.189
flat angles C4'-P-C4' energy: -16.228
flat angles P-C4'-P energy: -7.374
tors. eta vs tors. theta energy: -17.835
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: 2
=====================================
Write number: 76
Temperature: 1.200000
Total energy: -263.481128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.481128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.130092 (E_RNA)
where:
Base-Base interactions energy: -186.621
where: short stacking energy: -70.027
Base-Backbone interact. energy: -0.392
local terms energy: -79.116751
where:
bonds (distance) C4'-P energy: -13.018
bonds (distance) P-C4' energy: -20.157
flat angles C4'-P-C4' energy: -17.658
flat angles P-C4'-P energy: -9.557
tors. eta vs tors. theta energy: -18.727
Dist. restrs. and SS energy: 2.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 76
Temperature: 1.250000
Total energy: -249.382941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.382941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.778852 (E_RNA)
where:
Base-Base interactions energy: -186.008
where: short stacking energy: -65.285
Base-Backbone interact. energy: 3.010
local terms energy: -66.780788
where:
bonds (distance) C4'-P energy: -9.477
bonds (distance) P-C4' energy: -14.948
flat angles C4'-P-C4' energy: -18.783
flat angles P-C4'-P energy: -2.969
tors. eta vs tors. theta energy: -20.603
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 76
Temperature: 1.300000
Total energy: -245.931022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.931022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.482808 (E_RNA)
where:
Base-Base interactions energy: -175.676
where: short stacking energy: -66.844
Base-Backbone interact. energy: -1.300
local terms energy: -69.507293
where:
bonds (distance) C4'-P energy: -11.711
bonds (distance) P-C4' energy: -18.719
flat angles C4'-P-C4' energy: -17.025
flat angles P-C4'-P energy: -9.562
tors. eta vs tors. theta energy: -12.489
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: 10, replica: 1
=====================================
Write number: 76
Temperature: 1.350000
Total energy: -246.829402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.829402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.430054 (E_RNA)
where:
Base-Base interactions energy: -174.646
where: short stacking energy: -61.434
Base-Backbone interact. energy: -0.492
local terms energy: -72.292044
where:
bonds (distance) C4'-P energy: -14.901
bonds (distance) P-C4' energy: -18.470
flat angles C4'-P-C4' energy: -13.714
flat angles P-C4'-P energy: -13.075
tors. eta vs tors. theta energy: -12.132
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: 1, replica: 3
=====================================
Write number: 77
Temperature: 0.900000
Total energy: -327.704321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.704321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.704321 (E_RNA)
where:
Base-Base interactions energy: -234.263
where: short stacking energy: -95.956
Base-Backbone interact. energy: -0.349
local terms energy: -93.091905
where:
bonds (distance) C4'-P energy: -18.345
bonds (distance) P-C4' energy: -18.162
flat angles C4'-P-C4' energy: -21.616
flat angles P-C4'-P energy: -9.817
tors. eta vs tors. theta energy: -25.152
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: 77
Temperature: 0.950000
Total energy: -312.793288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.793288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.841960 (E_RNA)
where:
Base-Base interactions energy: -223.934
where: short stacking energy: -92.516
Base-Backbone interact. energy: -0.179
local terms energy: -88.729068
where:
bonds (distance) C4'-P energy: -15.427
bonds (distance) P-C4' energy: -19.336
flat angles C4'-P-C4' energy: -19.014
flat angles P-C4'-P energy: -13.014
tors. eta vs tors. theta energy: -21.938
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: 6
=====================================
Write number: 77
Temperature: 1.000000
Total energy: -302.348087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.348087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.409520 (E_RNA)
where:
Base-Base interactions energy: -207.835
where: short stacking energy: -75.504
Base-Backbone interact. energy: -0.781
local terms energy: -93.793419
where:
bonds (distance) C4'-P energy: -17.045
bonds (distance) P-C4' energy: -22.363
flat angles C4'-P-C4' energy: -19.996
flat angles P-C4'-P energy: -14.687
tors. eta vs tors. theta energy: -19.702
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: 10
=====================================
Write number: 77
Temperature: 1.050000
Total energy: -297.125908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.125908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.168930 (E_RNA)
where:
Base-Base interactions energy: -209.212
where: short stacking energy: -84.209
Base-Backbone interact. energy: -0.801
local terms energy: -87.155781
where:
bonds (distance) C4'-P energy: -13.812
bonds (distance) P-C4' energy: -20.411
flat angles C4'-P-C4' energy: -19.280
flat angles P-C4'-P energy: -15.986
tors. eta vs tors. theta energy: -17.666
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: 7
=====================================
Write number: 77
Temperature: 1.100000
Total energy: -243.947019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.947019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.430992 (E_RNA)
where:
Base-Base interactions energy: -172.848
where: short stacking energy: -64.187
Base-Backbone interact. energy: -0.226
local terms energy: -71.357367
where:
bonds (distance) C4'-P energy: -12.548
bonds (distance) P-C4' energy: -17.142
flat angles C4'-P-C4' energy: -14.703
flat angles P-C4'-P energy: -11.871
tors. eta vs tors. theta energy: -15.093
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: 6, replica: 4
=====================================
Write number: 77
Temperature: 1.150000
Total energy: -276.973789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.973789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.126305 (E_RNA)
where:
Base-Base interactions energy: -204.817
where: short stacking energy: -73.565
Base-Backbone interact. energy: -1.337
local terms energy: -70.972454
where:
bonds (distance) C4'-P energy: -14.118
bonds (distance) P-C4' energy: -13.873
flat angles C4'-P-C4' energy: -14.923
flat angles P-C4'-P energy: -10.419
tors. eta vs tors. theta energy: -17.639
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: 77
Temperature: 1.200000
Total energy: -248.432317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.432317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.040943 (E_RNA)
where:
Base-Base interactions energy: -175.381
where: short stacking energy: -62.070
Base-Backbone interact. energy: 1.884
local terms energy: -78.544368
where:
bonds (distance) C4'-P energy: -11.675
bonds (distance) P-C4' energy: -22.852
flat angles C4'-P-C4' energy: -18.085
flat angles P-C4'-P energy: -10.354
tors. eta vs tors. theta energy: -15.578
Dist. restrs. and SS energy: 3.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 77
Temperature: 1.250000
Total energy: -252.101159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.101159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.295374 (E_RNA)
where:
Base-Base interactions energy: -181.929
where: short stacking energy: -77.893
Base-Backbone interact. energy: -0.899
local terms energy: -69.467181
where:
bonds (distance) C4'-P energy: -13.786
bonds (distance) P-C4' energy: -12.539
flat angles C4'-P-C4' energy: -15.617
flat angles P-C4'-P energy: -12.852
tors. eta vs tors. theta energy: -14.673
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: 8
=====================================
Write number: 77
Temperature: 1.300000
Total energy: -249.517792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.517792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.165066 (E_RNA)
where:
Base-Base interactions energy: -182.676
where: short stacking energy: -73.516
Base-Backbone interact. energy: 1.756
local terms energy: -74.244977
where:
bonds (distance) C4'-P energy: -10.327
bonds (distance) P-C4' energy: -16.676
flat angles C4'-P-C4' energy: -16.545
flat angles P-C4'-P energy: -10.432
tors. eta vs tors. theta energy: -20.265
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: 10, replica: 1
=====================================
Write number: 77
Temperature: 1.350000
Total energy: -237.210817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.210817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.457290 (E_RNA)
where:
Base-Base interactions energy: -171.733
where: short stacking energy: -59.876
Base-Backbone interact. energy: -1.152
local terms energy: -64.572552
where:
bonds (distance) C4'-P energy: -13.668
bonds (distance) P-C4' energy: -14.717
flat angles C4'-P-C4' energy: -15.380
flat angles P-C4'-P energy: -9.713
tors. eta vs tors. theta energy: -11.094
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 78
Temperature: 0.900000
Total energy: -318.791867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.791867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.278102 (E_RNA)
where:
Base-Base interactions energy: -230.798
where: short stacking energy: -93.679
Base-Backbone interact. energy: -0.513
local terms energy: -87.966984
where:
bonds (distance) C4'-P energy: -17.054
bonds (distance) P-C4' energy: -21.345
flat angles C4'-P-C4' energy: -12.736
flat angles P-C4'-P energy: -13.882
tors. eta vs tors. theta energy: -22.950
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: 2, replica: 3
=====================================
Write number: 78
Temperature: 0.950000
Total energy: -336.818876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.818876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.843980 (E_RNA)
where:
Base-Base interactions energy: -240.025
where: short stacking energy: -98.668
Base-Backbone interact. energy: -0.695
local terms energy: -96.123867
where:
bonds (distance) C4'-P energy: -20.137
bonds (distance) P-C4' energy: -13.845
flat angles C4'-P-C4' energy: -19.721
flat angles P-C4'-P energy: -16.292
tors. eta vs tors. theta energy: -26.129
Dist. restrs. and SS energy: 0.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 78
Temperature: 1.000000
Total energy: -314.688815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.688815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.911472 (E_RNA)
where:
Base-Base interactions energy: -221.339
where: short stacking energy: -83.256
Base-Backbone interact. energy: -1.174
local terms energy: -92.398538
where:
bonds (distance) C4'-P energy: -16.736
bonds (distance) P-C4' energy: -18.470
flat angles C4'-P-C4' energy: -19.873
flat angles P-C4'-P energy: -15.730
tors. eta vs tors. theta energy: -21.590
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 78
Temperature: 1.050000
Total energy: -303.373420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.373420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.444245 (E_RNA)
where:
Base-Base interactions energy: -216.554
where: short stacking energy: -84.352
Base-Backbone interact. energy: -0.730
local terms energy: -86.160392
where:
bonds (distance) C4'-P energy: -21.032
bonds (distance) P-C4' energy: -17.778
flat angles C4'-P-C4' energy: -17.858
flat angles P-C4'-P energy: -9.008
tors. eta vs tors. theta energy: -20.484
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 78
Temperature: 1.100000
Total energy: -274.313183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.313183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.619647 (E_RNA)
where:
Base-Base interactions energy: -192.158
where: short stacking energy: -65.649
Base-Backbone interact. energy: -0.370
local terms energy: -82.091555
where:
bonds (distance) C4'-P energy: -15.796
bonds (distance) P-C4' energy: -20.124
flat angles C4'-P-C4' energy: -19.816
flat angles P-C4'-P energy: -11.892
tors. eta vs tors. theta energy: -14.464
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: 7
=====================================
Write number: 78
Temperature: 1.150000
Total energy: -235.150859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.150859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.580203 (E_RNA)
where:
Base-Base interactions energy: -167.977
where: short stacking energy: -64.573
Base-Backbone interact. energy: 0.203
local terms energy: -67.805908
where:
bonds (distance) C4'-P energy: -13.906
bonds (distance) P-C4' energy: -14.273
flat angles C4'-P-C4' energy: -16.179
flat angles P-C4'-P energy: -7.598
tors. eta vs tors. theta energy: -15.850
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: 2
=====================================
Write number: 78
Temperature: 1.200000
Total energy: -246.256687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.256687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.654531 (E_RNA)
where:
Base-Base interactions energy: -179.041
where: short stacking energy: -63.810
Base-Backbone interact. energy: 1.121
local terms energy: -73.735003
where:
bonds (distance) C4'-P energy: -18.975
bonds (distance) P-C4' energy: -17.026
flat angles C4'-P-C4' energy: -14.281
flat angles P-C4'-P energy: -11.140
tors. eta vs tors. theta energy: -12.314
Dist. restrs. and SS energy: 5.398 (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: 9
=====================================
Write number: 78
Temperature: 1.250000
Total energy: -216.693300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.693300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.753138 (E_RNA)
where:
Base-Base interactions energy: -162.672
where: short stacking energy: -54.431
Base-Backbone interact. energy: 0.061
local terms energy: -54.141969
where:
bonds (distance) C4'-P energy: -5.731
bonds (distance) P-C4' energy: -11.296
flat angles C4'-P-C4' energy: -17.515
flat angles P-C4'-P energy: -12.566
tors. eta vs tors. theta energy: -7.034
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: 9, replica: 1
=====================================
Write number: 78
Temperature: 1.300000
Total energy: -245.621457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.621457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.755503 (E_RNA)
where:
Base-Base interactions energy: -182.194
where: short stacking energy: -59.376
Base-Backbone interact. energy: -0.310
local terms energy: -63.251044
where:
bonds (distance) C4'-P energy: -15.240
bonds (distance) P-C4' energy: -9.348
flat angles C4'-P-C4' energy: -18.472
flat angles P-C4'-P energy: -10.337
tors. eta vs tors. theta energy: -9.854
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: 10, replica: 8
=====================================
Write number: 78
Temperature: 1.350000
Total energy: -221.747712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.747712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.736219 (E_RNA)
where:
Base-Base interactions energy: -154.516
where: short stacking energy: -57.169
Base-Backbone interact. energy: -0.479
local terms energy: -71.741249
where:
bonds (distance) C4'-P energy: -19.376
bonds (distance) P-C4' energy: -16.915
flat angles C4'-P-C4' energy: -18.211
flat angles P-C4'-P energy: -10.227
tors. eta vs tors. theta energy: -7.013
Dist. restrs. and SS energy: 4.989 (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: 5
=====================================
Write number: 79
Temperature: 0.900000
Total energy: -323.595323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.595323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.730254 (E_RNA)
where:
Base-Base interactions energy: -234.182
where: short stacking energy: -92.374
Base-Backbone interact. energy: 0.033
local terms energy: -89.581865
where:
bonds (distance) C4'-P energy: -16.035
bonds (distance) P-C4' energy: -22.628
flat angles C4'-P-C4' energy: -16.663
flat angles P-C4'-P energy: -11.641
tors. eta vs tors. theta energy: -22.616
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: 3
=====================================
Write number: 79
Temperature: 0.950000
Total energy: -328.536868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.536868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.536868 (E_RNA)
where:
Base-Base interactions energy: -223.181
where: short stacking energy: -87.218
Base-Backbone interact. energy: -0.764
local terms energy: -104.591685
where:
bonds (distance) C4'-P energy: -23.521
bonds (distance) P-C4' energy: -21.620
flat angles C4'-P-C4' energy: -23.767
flat angles P-C4'-P energy: -10.520
tors. eta vs tors. theta energy: -25.163
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 79
Temperature: 1.000000
Total energy: -307.724352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.724352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.745873 (E_RNA)
where:
Base-Base interactions energy: -218.931
where: short stacking energy: -84.656
Base-Backbone interact. energy: -0.094
local terms energy: -88.721340
where:
bonds (distance) C4'-P energy: -15.046
bonds (distance) P-C4' energy: -16.232
flat angles C4'-P-C4' energy: -23.623
flat angles P-C4'-P energy: -12.124
tors. eta vs tors. theta energy: -21.697
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 79
Temperature: 1.050000
Total energy: -290.681458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.681458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.057007 (E_RNA)
where:
Base-Base interactions energy: -209.515
where: short stacking energy: -79.751
Base-Backbone interact. energy: 0.725
local terms energy: -82.267084
where:
bonds (distance) C4'-P energy: -17.345
bonds (distance) P-C4' energy: -21.108
flat angles C4'-P-C4' energy: -13.458
flat angles P-C4'-P energy: -15.056
tors. eta vs tors. theta energy: -15.300
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: 10
=====================================
Write number: 79
Temperature: 1.100000
Total energy: -303.726583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.726583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.956010 (E_RNA)
where:
Base-Base interactions energy: -224.529
where: short stacking energy: -88.224
Base-Backbone interact. energy: -0.814
local terms energy: -78.613174
where:
bonds (distance) C4'-P energy: -14.358
bonds (distance) P-C4' energy: -16.919
flat angles C4'-P-C4' energy: -17.367
flat angles P-C4'-P energy: -11.619
tors. eta vs tors. theta energy: -18.351
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: 2
=====================================
Write number: 79
Temperature: 1.150000
Total energy: -272.300630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.300630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.866471 (E_RNA)
where:
Base-Base interactions energy: -189.325
where: short stacking energy: -72.407
Base-Backbone interact. energy: -0.904
local terms energy: -85.636881
where:
bonds (distance) C4'-P energy: -13.467
bonds (distance) P-C4' energy: -22.982
flat angles C4'-P-C4' energy: -21.578
flat angles P-C4'-P energy: -13.858
tors. eta vs tors. theta energy: -13.752
Dist. restrs. and SS energy: 3.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 79
Temperature: 1.200000
Total energy: -238.036349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.036349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.493680 (E_RNA)
where:
Base-Base interactions energy: -177.508
where: short stacking energy: -67.212
Base-Backbone interact. energy: 2.370
local terms energy: -63.355510
where:
bonds (distance) C4'-P energy: -13.820
bonds (distance) P-C4' energy: -12.567
flat angles C4'-P-C4' energy: -15.458
flat angles P-C4'-P energy: -10.028
tors. eta vs tors. theta energy: -11.483
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: 79
Temperature: 1.250000
Total energy: -267.049759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.049759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.453945 (E_RNA)
where:
Base-Base interactions energy: -184.581
where: short stacking energy: -63.084
Base-Backbone interact. energy: -0.225
local terms energy: -82.647917
where:
bonds (distance) C4'-P energy: -16.897
bonds (distance) P-C4' energy: -20.274
flat angles C4'-P-C4' energy: -18.009
flat angles P-C4'-P energy: -14.349
tors. eta vs tors. theta energy: -13.119
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 79
Temperature: 1.300000
Total energy: -225.343587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.343587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.864556 (E_RNA)
where:
Base-Base interactions energy: -160.459
where: short stacking energy: -59.635
Base-Backbone interact. energy: 1.523
local terms energy: -66.928421
where:
bonds (distance) C4'-P energy: -18.758
bonds (distance) P-C4' energy: -14.152
flat angles C4'-P-C4' energy: -17.516
flat angles P-C4'-P energy: -7.430
tors. eta vs tors. theta energy: -9.071
Dist. restrs. and SS energy: 0.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 79
Temperature: 1.350000
Total energy: -227.728826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.728826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.594413 (E_RNA)
where:
Base-Base interactions energy: -160.579
where: short stacking energy: -60.445
Base-Backbone interact. energy: 0.312
local terms energy: -68.327348
where:
bonds (distance) C4'-P energy: -11.269
bonds (distance) P-C4' energy: -13.443
flat angles C4'-P-C4' energy: -14.728
flat angles P-C4'-P energy: -9.713
tors. eta vs tors. theta energy: -19.175
Dist. restrs. and SS energy: 0.866 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 80
Temperature: 0.900000
Total energy: -337.407966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.407966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.451649 (E_RNA)
where:
Base-Base interactions energy: -237.356
where: short stacking energy: -93.700
Base-Backbone interact. energy: -0.243
local terms energy: -99.851771
where:
bonds (distance) C4'-P energy: -16.461
bonds (distance) P-C4' energy: -21.532
flat angles C4'-P-C4' energy: -21.104
flat angles P-C4'-P energy: -11.548
tors. eta vs tors. theta energy: -29.206
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 80
Temperature: 0.950000
Total energy: -323.066375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.066375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.225390 (E_RNA)
where:
Base-Base interactions energy: -229.829
where: short stacking energy: -95.225
Base-Backbone interact. energy: -0.983
local terms energy: -92.413763
where:
bonds (distance) C4'-P energy: -17.817
bonds (distance) P-C4' energy: -17.082
flat angles C4'-P-C4' energy: -17.302
flat angles P-C4'-P energy: -14.262
tors. eta vs tors. theta energy: -25.952
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: 4
=====================================
Write number: 80
Temperature: 1.000000
Total energy: -301.241425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.241425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.431937 (E_RNA)
where:
Base-Base interactions energy: -216.994
where: short stacking energy: -82.501
Base-Backbone interact. energy: -1.106
local terms energy: -83.331455
where:
bonds (distance) C4'-P energy: -14.700
bonds (distance) P-C4' energy: -23.150
flat angles C4'-P-C4' energy: -14.468
flat angles P-C4'-P energy: -11.622
tors. eta vs tors. theta energy: -19.391
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: 6
=====================================
Write number: 80
Temperature: 1.050000
Total energy: -298.529032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.529032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.542987 (E_RNA)
where:
Base-Base interactions energy: -212.417
where: short stacking energy: -80.507
Base-Backbone interact. energy: -0.720
local terms energy: -85.405724
where:
bonds (distance) C4'-P energy: -19.696
bonds (distance) P-C4' energy: -15.836
flat angles C4'-P-C4' energy: -18.527
flat angles P-C4'-P energy: -14.369
tors. eta vs tors. theta energy: -16.979
Dist. restrs. and SS energy: 0.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 80
Temperature: 1.100000
Total energy: -276.453902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.453902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.702420 (E_RNA)
where:
Base-Base interactions energy: -202.439
where: short stacking energy: -79.725
Base-Backbone interact. energy: -0.696
local terms energy: -76.566965
where:
bonds (distance) C4'-P energy: -11.571
bonds (distance) P-C4' energy: -19.416
flat angles C4'-P-C4' energy: -18.655
flat angles P-C4'-P energy: -10.507
tors. eta vs tors. theta energy: -16.417
Dist. restrs. and SS energy: 3.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 80
Temperature: 1.150000
Total energy: -281.756578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.756578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.796766 (E_RNA)
where:
Base-Base interactions energy: -201.212
where: short stacking energy: -73.383
Base-Backbone interact. energy: -0.826
local terms energy: -79.758621
where:
bonds (distance) C4'-P energy: -9.647
bonds (distance) P-C4' energy: -19.403
flat angles C4'-P-C4' energy: -18.757
flat angles P-C4'-P energy: -14.932
tors. eta vs tors. theta energy: -17.020
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: 1
=====================================
Write number: 80
Temperature: 1.200000
Total energy: -268.294096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.294096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.570717 (E_RNA)
where:
Base-Base interactions energy: -191.723
where: short stacking energy: -70.071
Base-Backbone interact. energy: -0.863
local terms energy: -75.984687
where:
bonds (distance) C4'-P energy: -16.934
bonds (distance) P-C4' energy: -13.571
flat angles C4'-P-C4' energy: -18.383
flat angles P-C4'-P energy: -8.757
tors. eta vs tors. theta energy: -18.339
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 80
Temperature: 1.250000
Total energy: -234.764303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.764303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.942671 (E_RNA)
where:
Base-Base interactions energy: -171.476
where: short stacking energy: -61.271
Base-Backbone interact. energy: -0.553
local terms energy: -62.913004
where:
bonds (distance) C4'-P energy: -11.548
bonds (distance) P-C4' energy: -19.779
flat angles C4'-P-C4' energy: -10.827
flat angles P-C4'-P energy: -11.204
tors. eta vs tors. theta energy: -9.554
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 80
Temperature: 1.300000
Total energy: -239.261956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.261956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.464487 (E_RNA)
where:
Base-Base interactions energy: -165.072
where: short stacking energy: -62.473
Base-Backbone interact. energy: -0.160
local terms energy: -77.232079
where:
bonds (distance) C4'-P energy: -14.668
bonds (distance) P-C4' energy: -16.503
flat angles C4'-P-C4' energy: -17.800
flat angles P-C4'-P energy: -12.245
tors. eta vs tors. theta energy: -16.016
Dist. restrs. and SS energy: 3.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 80
Temperature: 1.350000
Total energy: -215.741934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.741934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.468654 (E_RNA)
where:
Base-Base interactions energy: -150.007
where: short stacking energy: -55.935
Base-Backbone interact. energy: -0.715
local terms energy: -65.746765
where:
bonds (distance) C4'-P energy: -11.921
bonds (distance) P-C4' energy: -19.079
flat angles C4'-P-C4' energy: -8.926
flat angles P-C4'-P energy: -14.836
tors. eta vs tors. theta energy: -10.986
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: 1, replica: 3
=====================================
Write number: 81
Temperature: 0.900000
Total energy: -340.596350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.596350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.598529 (E_RNA)
where:
Base-Base interactions energy: -245.296
where: short stacking energy: -96.622
Base-Backbone interact. energy: -0.605
local terms energy: -94.697766
where:
bonds (distance) C4'-P energy: -20.080
bonds (distance) P-C4' energy: -22.691
flat angles C4'-P-C4' energy: -19.396
flat angles P-C4'-P energy: -8.292
tors. eta vs tors. theta energy: -24.238
Dist. restrs. and SS energy: 0.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 81
Temperature: 0.950000
Total energy: -326.278491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.278491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.461255 (E_RNA)
where:
Base-Base interactions energy: -227.649
where: short stacking energy: -91.998
Base-Backbone interact. energy: -0.372
local terms energy: -98.440498
where:
bonds (distance) C4'-P energy: -19.923
bonds (distance) P-C4' energy: -19.425
flat angles C4'-P-C4' energy: -19.814
flat angles P-C4'-P energy: -12.768
tors. eta vs tors. theta energy: -26.510
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: 81
Temperature: 1.000000
Total energy: -305.198054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.198054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.375489 (E_RNA)
where:
Base-Base interactions energy: -223.065
where: short stacking energy: -84.047
Base-Backbone interact. energy: -0.482
local terms energy: -81.828255
where:
bonds (distance) C4'-P energy: -19.365
bonds (distance) P-C4' energy: -18.299
flat angles C4'-P-C4' energy: -16.145
flat angles P-C4'-P energy: -10.860
tors. eta vs tors. theta energy: -17.159
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 81
Temperature: 1.050000
Total energy: -312.673157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.673157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.810835 (E_RNA)
where:
Base-Base interactions energy: -220.317
where: short stacking energy: -89.008
Base-Backbone interact. energy: -1.064
local terms energy: -91.429182
where:
bonds (distance) C4'-P energy: -19.495
bonds (distance) P-C4' energy: -18.809
flat angles C4'-P-C4' energy: -21.171
flat angles P-C4'-P energy: -12.951
tors. eta vs tors. theta energy: -19.003
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: 2
=====================================
Write number: 81
Temperature: 1.100000
Total energy: -280.115008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.115008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.314328 (E_RNA)
where:
Base-Base interactions energy: -209.545
where: short stacking energy: -79.726
Base-Backbone interact. energy: -0.185
local terms energy: -74.584135
where:
bonds (distance) C4'-P energy: -14.726
bonds (distance) P-C4' energy: -16.640
flat angles C4'-P-C4' energy: -11.616
flat angles P-C4'-P energy: -10.057
tors. eta vs tors. theta energy: -21.545
Dist. restrs. and SS energy: 4.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 81
Temperature: 1.150000
Total energy: -276.448473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.448473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.659165 (E_RNA)
where:
Base-Base interactions energy: -201.884
where: short stacking energy: -76.565
Base-Backbone interact. energy: -0.796
local terms energy: -73.978617
where:
bonds (distance) C4'-P energy: -15.472
bonds (distance) P-C4' energy: -12.442
flat angles C4'-P-C4' energy: -18.624
flat angles P-C4'-P energy: -8.828
tors. eta vs tors. theta energy: -18.614
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: 7, replica: 10
=====================================
Write number: 81
Temperature: 1.200000
Total energy: -295.043403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.043403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.546943 (E_RNA)
where:
Base-Base interactions energy: -224.184
where: short stacking energy: -80.669
Base-Backbone interact. energy: -0.579
local terms energy: -70.784104
where:
bonds (distance) C4'-P energy: -16.309
bonds (distance) P-C4' energy: -14.322
flat angles C4'-P-C4' energy: -17.540
flat angles P-C4'-P energy: -4.653
tors. eta vs tors. theta energy: -17.961
Dist. restrs. and SS energy: 0.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 81
Temperature: 1.250000
Total energy: -243.202196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.202196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.655486 (E_RNA)
where:
Base-Base interactions energy: -170.738
where: short stacking energy: -70.209
Base-Backbone interact. energy: -0.601
local terms energy: -73.316791
where:
bonds (distance) C4'-P energy: -15.124
bonds (distance) P-C4' energy: -20.809
flat angles C4'-P-C4' energy: -14.145
flat angles P-C4'-P energy: -7.033
tors. eta vs tors. theta energy: -16.206
Dist. restrs. and SS energy: 1.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 81
Temperature: 1.300000
Total energy: -231.996094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.996094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.023992 (E_RNA)
where:
Base-Base interactions energy: -173.586
where: short stacking energy: -61.699
Base-Backbone interact. energy: -0.864
local terms energy: -57.574604
where:
bonds (distance) C4'-P energy: -7.302
bonds (distance) P-C4' energy: -17.438
flat angles C4'-P-C4' energy: -13.154
flat angles P-C4'-P energy: -11.179
tors. eta vs tors. theta energy: -8.502
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: 10, replica: 9
=====================================
Write number: 81
Temperature: 1.350000
Total energy: -220.367237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.367237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.442097 (E_RNA)
where:
Base-Base interactions energy: -156.333
where: short stacking energy: -57.881
Base-Backbone interact. energy: 2.231
local terms energy: -66.340480
where:
bonds (distance) C4'-P energy: -16.337
bonds (distance) P-C4' energy: -17.505
flat angles C4'-P-C4' energy: -13.441
flat angles P-C4'-P energy: -9.139
tors. eta vs tors. theta energy: -9.918
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: 1, replica: 5
=====================================
Write number: 82
Temperature: 0.900000
Total energy: -350.007454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.007454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.033008 (E_RNA)
where:
Base-Base interactions energy: -250.622
where: short stacking energy: -101.222
Base-Backbone interact. energy: -0.673
local terms energy: -98.738017
where:
bonds (distance) C4'-P energy: -20.212
bonds (distance) P-C4' energy: -19.621
flat angles C4'-P-C4' energy: -20.779
flat angles P-C4'-P energy: -10.587
tors. eta vs tors. theta energy: -27.539
Dist. restrs. and SS energy: 0.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 82
Temperature: 0.950000
Total energy: -334.817367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.817367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.184686 (E_RNA)
where:
Base-Base interactions energy: -236.726
where: short stacking energy: -97.817
Base-Backbone interact. energy: -0.733
local terms energy: -97.725692
where:
bonds (distance) C4'-P energy: -14.469
bonds (distance) P-C4' energy: -21.940
flat angles C4'-P-C4' energy: -19.409
flat angles P-C4'-P energy: -15.166
tors. eta vs tors. theta energy: -26.741
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: 6
=====================================
Write number: 82
Temperature: 1.000000
Total energy: -313.705267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.705267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.982161 (E_RNA)
where:
Base-Base interactions energy: -229.383
where: short stacking energy: -85.825
Base-Backbone interact. energy: -0.393
local terms energy: -84.205961
where:
bonds (distance) C4'-P energy: -17.883
bonds (distance) P-C4' energy: -14.918
flat angles C4'-P-C4' energy: -16.641
flat angles P-C4'-P energy: -14.423
tors. eta vs tors. theta energy: -20.342
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: 4
=====================================
Write number: 82
Temperature: 1.050000
Total energy: -306.196897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.196897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.384169 (E_RNA)
where:
Base-Base interactions energy: -218.694
where: short stacking energy: -83.118
Base-Backbone interact. energy: 0.298
local terms energy: -87.988262
where:
bonds (distance) C4'-P energy: -17.535
bonds (distance) P-C4' energy: -19.542
flat angles C4'-P-C4' energy: -19.932
flat angles P-C4'-P energy: -11.089
tors. eta vs tors. theta energy: -19.892
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: 5, replica: 2
=====================================
Write number: 82
Temperature: 1.100000
Total energy: -268.136430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.136430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.142596 (E_RNA)
where:
Base-Base interactions energy: -200.519
where: short stacking energy: -72.358
Base-Backbone interact. energy: 1.225
local terms energy: -71.848704
where:
bonds (distance) C4'-P energy: -6.307
bonds (distance) P-C4' energy: -18.982
flat angles C4'-P-C4' energy: -14.607
flat angles P-C4'-P energy: -12.446
tors. eta vs tors. theta energy: -19.507
Dist. restrs. and SS energy: 3.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 82
Temperature: 1.150000
Total energy: -268.321960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.321960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.484202 (E_RNA)
where:
Base-Base interactions energy: -196.958
where: short stacking energy: -66.617
Base-Backbone interact. energy: 0.470
local terms energy: -71.997151
where:
bonds (distance) C4'-P energy: -13.104
bonds (distance) P-C4' energy: -14.837
flat angles C4'-P-C4' energy: -17.877
flat angles P-C4'-P energy: -13.881
tors. eta vs tors. theta energy: -12.298
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 82
Temperature: 1.200000
Total energy: -277.871944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.871944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.013117 (E_RNA)
where:
Base-Base interactions energy: -187.076
where: short stacking energy: -69.077
Base-Backbone interact. energy: -0.350
local terms energy: -90.587062
where:
bonds (distance) C4'-P energy: -20.887
bonds (distance) P-C4' energy: -21.005
flat angles C4'-P-C4' energy: -15.711
flat angles P-C4'-P energy: -15.666
tors. eta vs tors. theta energy: -17.318
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 82
Temperature: 1.250000
Total energy: -247.362494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.362494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.823113 (E_RNA)
where:
Base-Base interactions energy: -174.574
where: short stacking energy: -71.989
Base-Backbone interact. energy: -0.160
local terms energy: -74.089255
where:
bonds (distance) C4'-P energy: -15.833
bonds (distance) P-C4' energy: -19.326
flat angles C4'-P-C4' energy: -17.104
flat angles P-C4'-P energy: -6.321
tors. eta vs tors. theta energy: -15.505
Dist. restrs. and SS energy: 1.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 82
Temperature: 1.300000
Total energy: -254.767759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.767759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.956983 (E_RNA)
where:
Base-Base interactions energy: -182.296
where: short stacking energy: -66.749
Base-Backbone interact. energy: -1.264
local terms energy: -71.397377
where:
bonds (distance) C4'-P energy: -12.245
bonds (distance) P-C4' energy: -21.337
flat angles C4'-P-C4' energy: -17.360
flat angles P-C4'-P energy: -10.624
tors. eta vs tors. theta energy: -9.831
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: 10, replica: 9
=====================================
Write number: 82
Temperature: 1.350000
Total energy: -217.278304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.278304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.718298 (E_RNA)
where:
Base-Base interactions energy: -154.441
where: short stacking energy: -62.116
Base-Backbone interact. energy: -1.346
local terms energy: -61.930906
where:
bonds (distance) C4'-P energy: -11.330
bonds (distance) P-C4' energy: -15.112
flat angles C4'-P-C4' energy: -16.483
flat angles P-C4'-P energy: -12.945
tors. eta vs tors. theta energy: -6.061
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: 1, replica: 5
=====================================
Write number: 83
Temperature: 0.900000
Total energy: -339.251365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.251365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.317142 (E_RNA)
where:
Base-Base interactions energy: -240.398
where: short stacking energy: -90.668
Base-Backbone interact. energy: -1.588
local terms energy: -97.330398
where:
bonds (distance) C4'-P energy: -20.787
bonds (distance) P-C4' energy: -17.501
flat angles C4'-P-C4' energy: -18.843
flat angles P-C4'-P energy: -13.904
tors. eta vs tors. theta energy: -26.296
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: 3
=====================================
Write number: 83
Temperature: 0.950000
Total energy: -331.763237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.763237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.866580 (E_RNA)
where:
Base-Base interactions energy: -227.902
where: short stacking energy: -90.859
Base-Backbone interact. energy: -1.572
local terms energy: -102.392219
where:
bonds (distance) C4'-P energy: -18.747
bonds (distance) P-C4' energy: -19.766
flat angles C4'-P-C4' energy: -22.828
flat angles P-C4'-P energy: -13.335
tors. eta vs tors. theta energy: -27.717
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: 6
=====================================
Write number: 83
Temperature: 1.000000
Total energy: -312.748418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.748418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.826088 (E_RNA)
where:
Base-Base interactions energy: -215.418
where: short stacking energy: -85.504
Base-Backbone interact. energy: -0.259
local terms energy: -97.148994
where:
bonds (distance) C4'-P energy: -21.366
bonds (distance) P-C4' energy: -21.624
flat angles C4'-P-C4' energy: -20.530
flat angles P-C4'-P energy: -15.596
tors. eta vs tors. theta energy: -18.033
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: 4
=====================================
Write number: 83
Temperature: 1.050000
Total energy: -331.860763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.860763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.956381 (E_RNA)
where:
Base-Base interactions energy: -246.581
where: short stacking energy: -101.015
Base-Backbone interact. energy: 0.551
local terms energy: -85.926520
where:
bonds (distance) C4'-P energy: -13.879
bonds (distance) P-C4' energy: -19.840
flat angles C4'-P-C4' energy: -18.421
flat angles P-C4'-P energy: -8.477
tors. eta vs tors. theta energy: -25.309
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: 2
=====================================
Write number: 83
Temperature: 1.100000
Total energy: -284.900425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.900425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.913460 (E_RNA)
where:
Base-Base interactions energy: -203.847
where: short stacking energy: -77.742
Base-Backbone interact. energy: -0.237
local terms energy: -82.829071
where:
bonds (distance) C4'-P energy: -15.609
bonds (distance) P-C4' energy: -19.199
flat angles C4'-P-C4' energy: -14.824
flat angles P-C4'-P energy: -12.808
tors. eta vs tors. theta energy: -20.390
Dist. restrs. and SS energy: 2.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 83
Temperature: 1.150000
Total energy: -273.937312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.937312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.237604 (E_RNA)
where:
Base-Base interactions energy: -198.719
where: short stacking energy: -70.531
Base-Backbone interact. energy: -0.852
local terms energy: -74.666410
where:
bonds (distance) C4'-P energy: -16.701
bonds (distance) P-C4' energy: -18.435
flat angles C4'-P-C4' energy: -18.623
flat angles P-C4'-P energy: -7.400
tors. eta vs tors. theta energy: -13.508
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: 7, replica: 10
=====================================
Write number: 83
Temperature: 1.200000
Total energy: -274.624115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.624115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.201111 (E_RNA)
where:
Base-Base interactions energy: -198.608
where: short stacking energy: -78.621
Base-Backbone interact. energy: -0.498
local terms energy: -76.095263
where:
bonds (distance) C4'-P energy: -20.771
bonds (distance) P-C4' energy: -17.869
flat angles C4'-P-C4' energy: -13.321
flat angles P-C4'-P energy: -6.653
tors. eta vs tors. theta energy: -17.483
Dist. restrs. and SS energy: 0.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 83
Temperature: 1.250000
Total energy: -242.624004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.624004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.942864 (E_RNA)
where:
Base-Base interactions energy: -173.614
where: short stacking energy: -63.181
Base-Backbone interact. energy: -0.571
local terms energy: -68.758214
where:
bonds (distance) C4'-P energy: -16.114
bonds (distance) P-C4' energy: -18.204
flat angles C4'-P-C4' energy: -11.982
flat angles P-C4'-P energy: -9.411
tors. eta vs tors. theta energy: -13.047
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: 8
=====================================
Write number: 83
Temperature: 1.300000
Total energy: -245.294301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.294301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.155195 (E_RNA)
where:
Base-Base interactions energy: -165.157
where: short stacking energy: -69.365
Base-Backbone interact. energy: -0.206
local terms energy: -81.791807
where:
bonds (distance) C4'-P energy: -9.932
bonds (distance) P-C4' energy: -22.846
flat angles C4'-P-C4' energy: -21.922
flat angles P-C4'-P energy: -5.731
tors. eta vs tors. theta energy: -21.361
Dist. restrs. and SS energy: 1.861 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 83
Temperature: 1.350000
Total energy: -237.382576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.382576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.555474 (E_RNA)
where:
Base-Base interactions energy: -158.046
where: short stacking energy: -63.379
Base-Backbone interact. energy: -0.158
local terms energy: -79.351272
where:
bonds (distance) C4'-P energy: -14.358
bonds (distance) P-C4' energy: -19.713
flat angles C4'-P-C4' energy: -19.538
flat angles P-C4'-P energy: -12.335
tors. eta vs tors. theta energy: -13.408
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: 1, replica: 3
=====================================
Write number: 84
Temperature: 0.900000
Total energy: -329.038232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.038232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.038232 (E_RNA)
where:
Base-Base interactions energy: -234.753
where: short stacking energy: -93.970
Base-Backbone interact. energy: -0.398
local terms energy: -93.886846
where:
bonds (distance) C4'-P energy: -16.359
bonds (distance) P-C4' energy: -21.159
flat angles C4'-P-C4' energy: -17.870
flat angles P-C4'-P energy: -14.779
tors. eta vs tors. theta energy: -23.720
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: 84
Temperature: 0.950000
Total energy: -333.664831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.664831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.710723 (E_RNA)
where:
Base-Base interactions energy: -239.227
where: short stacking energy: -95.180
Base-Backbone interact. energy: -0.919
local terms energy: -93.564702
where:
bonds (distance) C4'-P energy: -17.116
bonds (distance) P-C4' energy: -16.758
flat angles C4'-P-C4' energy: -21.898
flat angles P-C4'-P energy: -11.503
tors. eta vs tors. theta energy: -26.290
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 84
Temperature: 1.000000
Total energy: -321.382031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.382031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.663175 (E_RNA)
where:
Base-Base interactions energy: -225.255
where: short stacking energy: -89.343
Base-Backbone interact. energy: -1.076
local terms energy: -95.332130
where:
bonds (distance) C4'-P energy: -16.660
bonds (distance) P-C4' energy: -21.359
flat angles C4'-P-C4' energy: -18.575
flat angles P-C4'-P energy: -15.470
tors. eta vs tors. theta energy: -23.267
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: 6
=====================================
Write number: 84
Temperature: 1.050000
Total energy: -305.958864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.958864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.112411 (E_RNA)
where:
Base-Base interactions energy: -221.199
where: short stacking energy: -84.964
Base-Backbone interact. energy: 0.369
local terms energy: -85.282476
where:
bonds (distance) C4'-P energy: -18.651
bonds (distance) P-C4' energy: -18.327
flat angles C4'-P-C4' energy: -15.346
flat angles P-C4'-P energy: -14.723
tors. eta vs tors. theta energy: -18.235
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: 5, replica: 1
=====================================
Write number: 84
Temperature: 1.100000
Total energy: -282.415080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.415080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.651714 (E_RNA)
where:
Base-Base interactions energy: -210.715
where: short stacking energy: -75.627
Base-Backbone interact. energy: -0.231
local terms energy: -71.706288
where:
bonds (distance) C4'-P energy: -13.944
bonds (distance) P-C4' energy: -15.290
flat angles C4'-P-C4' energy: -19.507
flat angles P-C4'-P energy: -9.250
tors. eta vs tors. theta energy: -13.716
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: 2
=====================================
Write number: 84
Temperature: 1.150000
Total energy: -266.098090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.098090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.597443 (E_RNA)
where:
Base-Base interactions energy: -196.556
where: short stacking energy: -75.915
Base-Backbone interact. energy: -0.348
local terms energy: -71.693684
where:
bonds (distance) C4'-P energy: -4.518
bonds (distance) P-C4' energy: -14.907
flat angles C4'-P-C4' energy: -20.733
flat angles P-C4'-P energy: -9.661
tors. eta vs tors. theta energy: -21.874
Dist. restrs. and SS energy: 2.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 84
Temperature: 1.200000
Total energy: -237.476734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.476734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.635839 (E_RNA)
where:
Base-Base interactions energy: -176.334
where: short stacking energy: -55.109
Base-Backbone interact. energy: -0.561
local terms energy: -61.740485
where:
bonds (distance) C4'-P energy: -14.553
bonds (distance) P-C4' energy: -11.625
flat angles C4'-P-C4' energy: -18.915
flat angles P-C4'-P energy: -7.357
tors. eta vs tors. theta energy: -9.291
Dist. restrs. and SS energy: 1.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 84
Temperature: 1.250000
Total energy: -288.586166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.586166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.619970 (E_RNA)
where:
Base-Base interactions energy: -212.200
where: short stacking energy: -80.343
Base-Backbone interact. energy: -1.659
local terms energy: -74.761114
where:
bonds (distance) C4'-P energy: -11.792
bonds (distance) P-C4' energy: -16.093
flat angles C4'-P-C4' energy: -19.719
flat angles P-C4'-P energy: -12.101
tors. eta vs tors. theta energy: -15.056
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: 9, replica: 9
=====================================
Write number: 84
Temperature: 1.300000
Total energy: -241.115369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.115369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.445878 (E_RNA)
where:
Base-Base interactions energy: -173.370
where: short stacking energy: -66.919
Base-Backbone interact. energy: -0.259
local terms energy: -67.817387
where:
bonds (distance) C4'-P energy: -12.144
bonds (distance) P-C4' energy: -15.675
flat angles C4'-P-C4' energy: -16.485
flat angles P-C4'-P energy: -10.943
tors. eta vs tors. theta energy: -12.570
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 84
Temperature: 1.350000
Total energy: -225.194854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.194854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.676259 (E_RNA)
where:
Base-Base interactions energy: -169.684
where: short stacking energy: -71.033
Base-Backbone interact. energy: -0.392
local terms energy: -55.600102
where:
bonds (distance) C4'-P energy: -12.372
bonds (distance) P-C4' energy: -7.935
flat angles C4'-P-C4' energy: -10.921
flat angles P-C4'-P energy: -4.761
tors. eta vs tors. theta energy: -19.611
Dist. restrs. and SS energy: 0.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 85
Temperature: 0.900000
Total energy: -328.429126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.429126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.748213 (E_RNA)
where:
Base-Base interactions energy: -231.902
where: short stacking energy: -97.281
Base-Backbone interact. energy: -0.632
local terms energy: -96.213996
where:
bonds (distance) C4'-P energy: -16.746
bonds (distance) P-C4' energy: -16.815
flat angles C4'-P-C4' energy: -21.827
flat angles P-C4'-P energy: -17.111
tors. eta vs tors. theta energy: -23.714
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 85
Temperature: 0.950000
Total energy: -336.067773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.067773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.149359 (E_RNA)
where:
Base-Base interactions energy: -243.187
where: short stacking energy: -98.223
Base-Backbone interact. energy: -0.824
local terms energy: -92.138470
where:
bonds (distance) C4'-P energy: -16.838
bonds (distance) P-C4' energy: -16.551
flat angles C4'-P-C4' energy: -17.850
flat angles P-C4'-P energy: -14.600
tors. eta vs tors. theta energy: -26.299
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: 4
=====================================
Write number: 85
Temperature: 1.000000
Total energy: -331.366582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.366582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.366582 (E_RNA)
where:
Base-Base interactions energy: -239.564
where: short stacking energy: -96.089
Base-Backbone interact. energy: -0.543
local terms energy: -91.260381
where:
bonds (distance) C4'-P energy: -16.628
bonds (distance) P-C4' energy: -18.928
flat angles C4'-P-C4' energy: -19.852
flat angles P-C4'-P energy: -12.885
tors. eta vs tors. theta energy: -22.967
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: 4, replica: 6
=====================================
Write number: 85
Temperature: 1.050000
Total energy: -300.794530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.794530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.895587 (E_RNA)
where:
Base-Base interactions energy: -211.021
where: short stacking energy: -90.108
Base-Backbone interact. energy: 0.596
local terms energy: -90.470568
where:
bonds (distance) C4'-P energy: -17.033
bonds (distance) P-C4' energy: -17.667
flat angles C4'-P-C4' energy: -22.112
flat angles P-C4'-P energy: -10.336
tors. eta vs tors. theta energy: -23.323
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 85
Temperature: 1.100000
Total energy: -278.649977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.649977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.933019 (E_RNA)
where:
Base-Base interactions energy: -201.397
where: short stacking energy: -72.952
Base-Backbone interact. energy: 1.494
local terms energy: -79.029727
where:
bonds (distance) C4'-P energy: -16.989
bonds (distance) P-C4' energy: -17.532
flat angles C4'-P-C4' energy: -19.904
flat angles P-C4'-P energy: -12.378
tors. eta vs tors. theta energy: -12.227
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 85
Temperature: 1.150000
Total energy: -282.094995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.094995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.363511 (E_RNA)
where:
Base-Base interactions energy: -200.397
where: short stacking energy: -85.579
Base-Backbone interact. energy: -0.542
local terms energy: -84.424142
where:
bonds (distance) C4'-P energy: -17.100
bonds (distance) P-C4' energy: -19.654
flat angles C4'-P-C4' energy: -18.237
flat angles P-C4'-P energy: -7.820
tors. eta vs tors. theta energy: -21.613
Dist. restrs. and SS energy: 3.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 85
Temperature: 1.200000
Total energy: -238.962268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.962268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.110793 (E_RNA)
where:
Base-Base interactions energy: -160.457
where: short stacking energy: -56.109
Base-Backbone interact. energy: 1.542
local terms energy: -80.195652
where:
bonds (distance) C4'-P energy: -20.254
bonds (distance) P-C4' energy: -17.506
flat angles C4'-P-C4' energy: -19.904
flat angles P-C4'-P energy: -9.793
tors. eta vs tors. theta energy: -12.738
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: 9
=====================================
Write number: 85
Temperature: 1.250000
Total energy: -243.082481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.082481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.181833 (E_RNA)
where:
Base-Base interactions energy: -171.314
where: short stacking energy: -68.877
Base-Backbone interact. energy: 1.145
local terms energy: -73.013238
where:
bonds (distance) C4'-P energy: -10.025
bonds (distance) P-C4' energy: -19.654
flat angles C4'-P-C4' energy: -17.090
flat angles P-C4'-P energy: -9.014
tors. eta vs tors. theta energy: -17.229
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: 9, replica: 10
=====================================
Write number: 85
Temperature: 1.300000
Total energy: -286.325900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.325900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.334930 (E_RNA)
where:
Base-Base interactions energy: -207.832
where: short stacking energy: -77.336
Base-Backbone interact. energy: -0.871
local terms energy: -77.632427
where:
bonds (distance) C4'-P energy: -15.237
bonds (distance) P-C4' energy: -15.551
flat angles C4'-P-C4' energy: -16.978
flat angles P-C4'-P energy: -12.468
tors. eta vs tors. theta energy: -17.399
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: 10, replica: 8
=====================================
Write number: 85
Temperature: 1.350000
Total energy: -239.257020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.257020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.528473 (E_RNA)
where:
Base-Base interactions energy: -179.270
where: short stacking energy: -70.302
Base-Backbone interact. energy: 1.901
local terms energy: -62.159498
where:
bonds (distance) C4'-P energy: -7.030
bonds (distance) P-C4' energy: -15.057
flat angles C4'-P-C4' energy: -13.008
flat angles P-C4'-P energy: -7.976
tors. eta vs tors. theta energy: -19.090
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)