SimRNA (c) 2009-2024 Genesilico, ver. 3.33
Replica Exchange Monte Carlo Method is SWITCHED ON
10 replicas were ordered
.reading parameteres
setting random seed = 1
initiating replica nr: 1
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AKT3_2-a1dd02f5/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AKT3_2-a1dd02f5/inputs/seq.fa: 2
curr_seq: _GAGUGAUCAUGGAAAUGUAUU_
curr_seq: _UACAUUUCCAUGAUCACUCCG_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GAGUGAUCAUGGAAAUGUAUU
chainId: B, chainSeq: UACAUUUCCAUGAUCACUCCG
RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000
RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000
RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000
RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000
RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000
RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000
RNA chains:
chain A contains 21 nucleotides
chain B contains 21 nucleotides
loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE
loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE
loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE
loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE
loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE
reweighting term eta_theta by 0.400000, default value
scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000
eta-theta term was reweighted by factor 0.400000 provided by the user
reading conformers file: ./data/rna/A_conformers
n_lines: 4766
16 15 69 34 27
46 26 156 83 35
93 127 1269 89 50
187 157 1927 88 75
51 22 67 25 32
DONE
reading conformers file: ./data/rna/C_conformers
n_lines: 5164
7 8 61 17 4
14 12 143 49 12
23 140 2110 21 24
88 101 2101 19 36
25 21 108 8 12
DONE
reading conformers file: ./data/rna/G_conformers
n_lines: 6375
11 7 79 21 50
20 17 175 54 39
42 102 2774 90 34
61 94 2314 71 100
20 22 142 15 21
DONE
reading conformers file: ./data/rna/U_conformers
n_lines: 3617
6 6 43 33 24
20 20 131 50 28
30 58 1412 30 24
64 82 1197 31 32
71 36 132 13 44
DONE
loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE
loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE
loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE
loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE
loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE
loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE
loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE
loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE
loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE
loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE
loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE
loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE
loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE
loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE
loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE
loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE
loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE
scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE
scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE
scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE
scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE
scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE
scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE
loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE
loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE
loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE
loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE
loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE
loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE
loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE
loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE
scaling: histogram A_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE
scaling: histogram C_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE
scaling: histogram G_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE
scaling: histogram U_3_exvol.hist was multiplied by 0.100000
x_protein_frc: 0.000
x_rna_frc: 1.000
int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220
n_atoms_counter: 220
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((((((((((((((((((.._
chain: 2: _))))))))))))))))))).._
nucl1: 18, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22
nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23
nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24
nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25
nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26
nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27
nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28
nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29
nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32
nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33
nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36
nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37
nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38
nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39
nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 42.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 0.900
successfully initiated
initiating replica nr: 2
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AKT3_2-a1dd02f5/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AKT3_2-a1dd02f5/inputs/seq.fa: 2
curr_seq: _GAGUGAUCAUGGAAAUGUAUU_
curr_seq: _UACAUUUCCAUGAUCACUCCG_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GAGUGAUCAUGGAAAUGUAUU
chainId: B, chainSeq: UACAUUUCCAUGAUCACUCCG
RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000
RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000
RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000
RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000
RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000
RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000
RNA chains:
chain A contains 21 nucleotides
chain B contains 21 nucleotides
loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE
loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE
loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE
loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE
loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE
reweighting term eta_theta by 0.400000, default value
scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000
eta-theta term was reweighted by factor 0.400000 provided by the user
reading conformers file: ./data/rna/A_conformers
n_lines: 4766
16 15 69 34 27
46 26 156 83 35
93 127 1269 89 50
187 157 1927 88 75
51 22 67 25 32
DONE
reading conformers file: ./data/rna/C_conformers
n_lines: 5164
7 8 61 17 4
14 12 143 49 12
23 140 2110 21 24
88 101 2101 19 36
25 21 108 8 12
DONE
reading conformers file: ./data/rna/G_conformers
n_lines: 6375
11 7 79 21 50
20 17 175 54 39
42 102 2774 90 34
61 94 2314 71 100
20 22 142 15 21
DONE
reading conformers file: ./data/rna/U_conformers
n_lines: 3617
6 6 43 33 24
20 20 131 50 28
30 58 1412 30 24
64 82 1197 31 32
71 36 132 13 44
DONE
loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE
loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE
loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE
loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE
loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE
loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE
loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE
loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE
loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE
loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE
loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE
loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE
loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE
loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE
loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE
loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE
loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE
scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE
scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE
scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE
scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE
scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE
scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE
loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE
loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE
loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE
loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE
loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE
loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE
loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE
loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE
scaling: histogram A_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE
scaling: histogram C_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE
scaling: histogram G_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE
scaling: histogram U_3_exvol.hist was multiplied by 0.100000
x_protein_frc: 0.000
x_rna_frc: 1.000
int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220
n_atoms_counter: 220
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((((((((((((((((((.._
chain: 2: _))))))))))))))))))).._
nucl1: 18, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22
nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23
nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24
nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25
nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26
nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27
nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28
nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29
nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32
nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33
nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36
nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37
nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38
nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39
nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 42.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 0.950
successfully initiated
initiating replica nr: 3
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AKT3_2-a1dd02f5/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AKT3_2-a1dd02f5/inputs/seq.fa: 2
curr_seq: _GAGUGAUCAUGGAAAUGUAUU_
curr_seq: _UACAUUUCCAUGAUCACUCCG_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GAGUGAUCAUGGAAAUGUAUU
chainId: B, chainSeq: UACAUUUCCAUGAUCACUCCG
RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000
RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000
RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000
RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000
RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000
RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000
RNA chains:
chain A contains 21 nucleotides
chain B contains 21 nucleotides
loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE
loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE
loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE
loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE
loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE
reweighting term eta_theta by 0.400000, default value
scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000
eta-theta term was reweighted by factor 0.400000 provided by the user
reading conformers file: ./data/rna/A_conformers
n_lines: 4766
16 15 69 34 27
46 26 156 83 35
93 127 1269 89 50
187 157 1927 88 75
51 22 67 25 32
DONE
reading conformers file: ./data/rna/C_conformers
n_lines: 5164
7 8 61 17 4
14 12 143 49 12
23 140 2110 21 24
88 101 2101 19 36
25 21 108 8 12
DONE
reading conformers file: ./data/rna/G_conformers
n_lines: 6375
11 7 79 21 50
20 17 175 54 39
42 102 2774 90 34
61 94 2314 71 100
20 22 142 15 21
DONE
reading conformers file: ./data/rna/U_conformers
n_lines: 3617
6 6 43 33 24
20 20 131 50 28
30 58 1412 30 24
64 82 1197 31 32
71 36 132 13 44
DONE
loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE
loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE
loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE
loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE
loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE
loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE
loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE
loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE
loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE
loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE
loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE
loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE
loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE
loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE
loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE
loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE
loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE
scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE
scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE
scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE
scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE
scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE
scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE
loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE
loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE
loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE
loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE
loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE
loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE
loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE
loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE
scaling: histogram A_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE
scaling: histogram C_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE
scaling: histogram G_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE
scaling: histogram U_3_exvol.hist was multiplied by 0.100000
x_protein_frc: 0.000
x_rna_frc: 1.000
int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220
n_atoms_counter: 220
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((((((((((((((((((.._
chain: 2: _))))))))))))))))))).._
nucl1: 18, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22
nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23
nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24
nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25
nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26
nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27
nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28
nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29
nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32
nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33
nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36
nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37
nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38
nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39
nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 42.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.000
successfully initiated
initiating replica nr: 4
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AKT3_2-a1dd02f5/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AKT3_2-a1dd02f5/inputs/seq.fa: 2
curr_seq: _GAGUGAUCAUGGAAAUGUAUU_
curr_seq: _UACAUUUCCAUGAUCACUCCG_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GAGUGAUCAUGGAAAUGUAUU
chainId: B, chainSeq: UACAUUUCCAUGAUCACUCCG
RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000
RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000
RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000
RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000
RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000
RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000
RNA chains:
chain A contains 21 nucleotides
chain B contains 21 nucleotides
loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE
loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE
loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE
loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE
loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE
reweighting term eta_theta by 0.400000, default value
scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000
eta-theta term was reweighted by factor 0.400000 provided by the user
reading conformers file: ./data/rna/A_conformers
n_lines: 4766
16 15 69 34 27
46 26 156 83 35
93 127 1269 89 50
187 157 1927 88 75
51 22 67 25 32
DONE
reading conformers file: ./data/rna/C_conformers
n_lines: 5164
7 8 61 17 4
14 12 143 49 12
23 140 2110 21 24
88 101 2101 19 36
25 21 108 8 12
DONE
reading conformers file: ./data/rna/G_conformers
n_lines: 6375
11 7 79 21 50
20 17 175 54 39
42 102 2774 90 34
61 94 2314 71 100
20 22 142 15 21
DONE
reading conformers file: ./data/rna/U_conformers
n_lines: 3617
6 6 43 33 24
20 20 131 50 28
30 58 1412 30 24
64 82 1197 31 32
71 36 132 13 44
DONE
loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE
loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE
loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE
loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE
loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE
loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE
loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE
loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE
loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE
loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE
loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE
loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE
loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE
loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE
loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE
loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE
loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE
scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE
scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE
scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE
scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE
scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE
scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE
loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE
loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE
loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE
loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE
loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE
loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE
loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE
loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE
scaling: histogram A_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE
scaling: histogram C_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE
scaling: histogram G_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE
scaling: histogram U_3_exvol.hist was multiplied by 0.100000
x_protein_frc: 0.000
x_rna_frc: 1.000
int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220
n_atoms_counter: 220
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((((((((((((((((((.._
chain: 2: _))))))))))))))))))).._
nucl1: 18, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22
nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23
nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24
nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25
nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26
nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27
nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28
nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29
nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32
nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33
nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36
nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37
nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38
nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39
nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 42.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.050
successfully initiated
initiating replica nr: 5
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AKT3_2-a1dd02f5/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AKT3_2-a1dd02f5/inputs/seq.fa: 2
curr_seq: _GAGUGAUCAUGGAAAUGUAUU_
curr_seq: _UACAUUUCCAUGAUCACUCCG_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GAGUGAUCAUGGAAAUGUAUU
chainId: B, chainSeq: UACAUUUCCAUGAUCACUCCG
RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000
RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000
RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000
RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000
RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000
RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000
RNA chains:
chain A contains 21 nucleotides
chain B contains 21 nucleotides
loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE
loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE
loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE
loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE
loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE
reweighting term eta_theta by 0.400000, default value
scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000
eta-theta term was reweighted by factor 0.400000 provided by the user
reading conformers file: ./data/rna/A_conformers
n_lines: 4766
16 15 69 34 27
46 26 156 83 35
93 127 1269 89 50
187 157 1927 88 75
51 22 67 25 32
DONE
reading conformers file: ./data/rna/C_conformers
n_lines: 5164
7 8 61 17 4
14 12 143 49 12
23 140 2110 21 24
88 101 2101 19 36
25 21 108 8 12
DONE
reading conformers file: ./data/rna/G_conformers
n_lines: 6375
11 7 79 21 50
20 17 175 54 39
42 102 2774 90 34
61 94 2314 71 100
20 22 142 15 21
DONE
reading conformers file: ./data/rna/U_conformers
n_lines: 3617
6 6 43 33 24
20 20 131 50 28
30 58 1412 30 24
64 82 1197 31 32
71 36 132 13 44
DONE
loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE
loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE
loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE
loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE
loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE
loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE
loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE
loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE
loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE
loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE
loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE
loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE
loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE
loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE
loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE
loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE
loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE
scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE
scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE
scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE
scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE
scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE
scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE
loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE
loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE
loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE
loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE
loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE
loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE
loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE
loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE
scaling: histogram A_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE
scaling: histogram C_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE
scaling: histogram G_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE
scaling: histogram U_3_exvol.hist was multiplied by 0.100000
x_protein_frc: 0.000
x_rna_frc: 1.000
int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220
n_atoms_counter: 220
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((((((((((((((((((.._
chain: 2: _))))))))))))))))))).._
nucl1: 18, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22
nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23
nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24
nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25
nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26
nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27
nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28
nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29
nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32
nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33
nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36
nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37
nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38
nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39
nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 42.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.100
successfully initiated
initiating replica nr: 6
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AKT3_2-a1dd02f5/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AKT3_2-a1dd02f5/inputs/seq.fa: 2
curr_seq: _GAGUGAUCAUGGAAAUGUAUU_
curr_seq: _UACAUUUCCAUGAUCACUCCG_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GAGUGAUCAUGGAAAUGUAUU
chainId: B, chainSeq: UACAUUUCCAUGAUCACUCCG
RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000
RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000
RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000
RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000
RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000
RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000
RNA chains:
chain A contains 21 nucleotides
chain B contains 21 nucleotides
loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE
loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE
loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE
loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE
loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE
reweighting term eta_theta by 0.400000, default value
scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000
eta-theta term was reweighted by factor 0.400000 provided by the user
reading conformers file: ./data/rna/A_conformers
n_lines: 4766
16 15 69 34 27
46 26 156 83 35
93 127 1269 89 50
187 157 1927 88 75
51 22 67 25 32
DONE
reading conformers file: ./data/rna/C_conformers
n_lines: 5164
7 8 61 17 4
14 12 143 49 12
23 140 2110 21 24
88 101 2101 19 36
25 21 108 8 12
DONE
reading conformers file: ./data/rna/G_conformers
n_lines: 6375
11 7 79 21 50
20 17 175 54 39
42 102 2774 90 34
61 94 2314 71 100
20 22 142 15 21
DONE
reading conformers file: ./data/rna/U_conformers
n_lines: 3617
6 6 43 33 24
20 20 131 50 28
30 58 1412 30 24
64 82 1197 31 32
71 36 132 13 44
DONE
loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE
loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE
loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE
loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE
loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE
loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE
loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE
loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE
loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE
loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE
loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE
loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE
loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE
loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE
loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE
loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE
loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE
scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE
scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE
scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE
scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE
scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE
scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE
loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE
loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE
loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE
loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE
loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE
loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE
loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE
loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE
scaling: histogram A_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE
scaling: histogram C_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE
scaling: histogram G_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE
scaling: histogram U_3_exvol.hist was multiplied by 0.100000
x_protein_frc: 0.000
x_rna_frc: 1.000
int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220
n_atoms_counter: 220
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((((((((((((((((((.._
chain: 2: _))))))))))))))))))).._
nucl1: 18, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22
nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23
nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24
nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25
nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26
nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27
nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28
nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29
nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32
nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33
nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36
nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37
nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38
nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39
nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 42.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.150
successfully initiated
initiating replica nr: 7
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AKT3_2-a1dd02f5/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AKT3_2-a1dd02f5/inputs/seq.fa: 2
curr_seq: _GAGUGAUCAUGGAAAUGUAUU_
curr_seq: _UACAUUUCCAUGAUCACUCCG_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GAGUGAUCAUGGAAAUGUAUU
chainId: B, chainSeq: UACAUUUCCAUGAUCACUCCG
RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000
RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000
RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000
RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000
RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000
RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000
RNA chains:
chain A contains 21 nucleotides
chain B contains 21 nucleotides
loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE
loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE
loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE
loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE
loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE
reweighting term eta_theta by 0.400000, default value
scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000
eta-theta term was reweighted by factor 0.400000 provided by the user
reading conformers file: ./data/rna/A_conformers
n_lines: 4766
16 15 69 34 27
46 26 156 83 35
93 127 1269 89 50
187 157 1927 88 75
51 22 67 25 32
DONE
reading conformers file: ./data/rna/C_conformers
n_lines: 5164
7 8 61 17 4
14 12 143 49 12
23 140 2110 21 24
88 101 2101 19 36
25 21 108 8 12
DONE
reading conformers file: ./data/rna/G_conformers
n_lines: 6375
11 7 79 21 50
20 17 175 54 39
42 102 2774 90 34
61 94 2314 71 100
20 22 142 15 21
DONE
reading conformers file: ./data/rna/U_conformers
n_lines: 3617
6 6 43 33 24
20 20 131 50 28
30 58 1412 30 24
64 82 1197 31 32
71 36 132 13 44
DONE
loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE
loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE
loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE
loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE
loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE
loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE
loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE
loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE
loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE
loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE
loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE
loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE
loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE
loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE
loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE
loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE
loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE
scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE
scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE
scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE
scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE
scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE
scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE
loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE
loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE
loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE
loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE
loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE
loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE
loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE
loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE
scaling: histogram A_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE
scaling: histogram C_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE
scaling: histogram G_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE
scaling: histogram U_3_exvol.hist was multiplied by 0.100000
x_protein_frc: 0.000
x_rna_frc: 1.000
int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220
n_atoms_counter: 220
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((((((((((((((((((.._
chain: 2: _))))))))))))))))))).._
nucl1: 18, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22
nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23
nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24
nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25
nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26
nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27
nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28
nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29
nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32
nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33
nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36
nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37
nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38
nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39
nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 42.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.200
successfully initiated
initiating replica nr: 8
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AKT3_2-a1dd02f5/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AKT3_2-a1dd02f5/inputs/seq.fa: 2
curr_seq: _GAGUGAUCAUGGAAAUGUAUU_
curr_seq: _UACAUUUCCAUGAUCACUCCG_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GAGUGAUCAUGGAAAUGUAUU
chainId: B, chainSeq: UACAUUUCCAUGAUCACUCCG
RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000
RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000
RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000
RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000
RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000
RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000
RNA chains:
chain A contains 21 nucleotides
chain B contains 21 nucleotides
loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE
loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE
loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE
loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE
loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE
reweighting term eta_theta by 0.400000, default value
scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000
eta-theta term was reweighted by factor 0.400000 provided by the user
reading conformers file: ./data/rna/A_conformers
n_lines: 4766
16 15 69 34 27
46 26 156 83 35
93 127 1269 89 50
187 157 1927 88 75
51 22 67 25 32
DONE
reading conformers file: ./data/rna/C_conformers
n_lines: 5164
7 8 61 17 4
14 12 143 49 12
23 140 2110 21 24
88 101 2101 19 36
25 21 108 8 12
DONE
reading conformers file: ./data/rna/G_conformers
n_lines: 6375
11 7 79 21 50
20 17 175 54 39
42 102 2774 90 34
61 94 2314 71 100
20 22 142 15 21
DONE
reading conformers file: ./data/rna/U_conformers
n_lines: 3617
6 6 43 33 24
20 20 131 50 28
30 58 1412 30 24
64 82 1197 31 32
71 36 132 13 44
DONE
loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE
loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE
loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE
loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE
loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE
loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE
loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE
loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE
loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE
loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE
loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE
loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE
loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE
loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE
loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE
loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE
loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE
scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE
scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE
scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE
scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE
scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE
scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE
loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE
loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE
loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE
loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE
loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE
loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE
loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE
loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE
scaling: histogram A_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE
scaling: histogram C_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE
scaling: histogram G_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE
scaling: histogram U_3_exvol.hist was multiplied by 0.100000
x_protein_frc: 0.000
x_rna_frc: 1.000
int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220
n_atoms_counter: 220
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((((((((((((((((((.._
chain: 2: _))))))))))))))))))).._
nucl1: 18, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22
nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23
nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24
nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25
nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26
nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27
nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28
nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29
nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32
nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33
nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36
nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37
nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38
nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39
nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 42.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.250
successfully initiated
initiating replica nr: 9
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AKT3_2-a1dd02f5/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AKT3_2-a1dd02f5/inputs/seq.fa: 2
curr_seq: _GAGUGAUCAUGGAAAUGUAUU_
curr_seq: _UACAUUUCCAUGAUCACUCCG_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GAGUGAUCAUGGAAAUGUAUU
chainId: B, chainSeq: UACAUUUCCAUGAUCACUCCG
RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000
RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000
RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000
RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000
RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000
RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000
RNA chains:
chain A contains 21 nucleotides
chain B contains 21 nucleotides
loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE
loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE
loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE
loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE
loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE
reweighting term eta_theta by 0.400000, default value
scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000
eta-theta term was reweighted by factor 0.400000 provided by the user
reading conformers file: ./data/rna/A_conformers
n_lines: 4766
16 15 69 34 27
46 26 156 83 35
93 127 1269 89 50
187 157 1927 88 75
51 22 67 25 32
DONE
reading conformers file: ./data/rna/C_conformers
n_lines: 5164
7 8 61 17 4
14 12 143 49 12
23 140 2110 21 24
88 101 2101 19 36
25 21 108 8 12
DONE
reading conformers file: ./data/rna/G_conformers
n_lines: 6375
11 7 79 21 50
20 17 175 54 39
42 102 2774 90 34
61 94 2314 71 100
20 22 142 15 21
DONE
reading conformers file: ./data/rna/U_conformers
n_lines: 3617
6 6 43 33 24
20 20 131 50 28
30 58 1412 30 24
64 82 1197 31 32
71 36 132 13 44
DONE
loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE
loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE
loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE
loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE
loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE
loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE
loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE
loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE
loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE
loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE
loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE
loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE
loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE
loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE
loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE
loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE
loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE
scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE
scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE
scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE
scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE
scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE
scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE
loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE
loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE
loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE
loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE
loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE
loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE
loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE
loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE
scaling: histogram A_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE
scaling: histogram C_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE
scaling: histogram G_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE
scaling: histogram U_3_exvol.hist was multiplied by 0.100000
x_protein_frc: 0.000
x_rna_frc: 1.000
int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220
n_atoms_counter: 220
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((((((((((((((((((.._
chain: 2: _))))))))))))))))))).._
nucl1: 18, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22
nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23
nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24
nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25
nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26
nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27
nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28
nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29
nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32
nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33
nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36
nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37
nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38
nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39
nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 42.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.300
successfully initiated
initiating replica nr: 10
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AKT3_2-a1dd02f5/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AKT3_2-a1dd02f5/inputs/seq.fa: 2
curr_seq: _GAGUGAUCAUGGAAAUGUAUU_
curr_seq: _UACAUUUCCAUGAUCACUCCG_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GAGUGAUCAUGGAAAUGUAUU
chainId: B, chainSeq: UACAUUUCCAUGAUCACUCCG
RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000
RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000
RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000
RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000
RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000
RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000
RNA chains:
chain A contains 21 nucleotides
chain B contains 21 nucleotides
loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE
loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE
loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE
loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE
loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE
reweighting term eta_theta by 0.400000, default value
scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000
eta-theta term was reweighted by factor 0.400000 provided by the user
reading conformers file: ./data/rna/A_conformers
n_lines: 4766
16 15 69 34 27
46 26 156 83 35
93 127 1269 89 50
187 157 1927 88 75
51 22 67 25 32
DONE
reading conformers file: ./data/rna/C_conformers
n_lines: 5164
7 8 61 17 4
14 12 143 49 12
23 140 2110 21 24
88 101 2101 19 36
25 21 108 8 12
DONE
reading conformers file: ./data/rna/G_conformers
n_lines: 6375
11 7 79 21 50
20 17 175 54 39
42 102 2774 90 34
61 94 2314 71 100
20 22 142 15 21
DONE
reading conformers file: ./data/rna/U_conformers
n_lines: 3617
6 6 43 33 24
20 20 131 50 28
30 58 1412 30 24
64 82 1197 31 32
71 36 132 13 44
DONE
loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE
loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE
loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE
loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE
loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE
loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE
loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE
loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE
loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE
loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE
loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE
loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE
loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE
loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE
loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE
loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE
loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE
scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE
scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE
scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE
scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE
scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE
scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE
loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE
loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE
loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE
loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE
loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE
loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE
loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE
loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE
scaling: histogram A_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE
scaling: histogram C_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE
scaling: histogram G_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE
scaling: histogram U_3_exvol.hist was multiplied by 0.100000
x_protein_frc: 0.000
x_rna_frc: 1.000
int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220
n_atoms_counter: 220
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((((((((((((((((((.._
chain: 2: _))))))))))))))))))).._
nucl1: 18, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22
nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23
nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24
nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25
nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26
nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27
nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28
nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29
nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32
nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33
nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36
nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37
nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38
nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39
nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 42.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.350
successfully initiated
.calculating
program compiled for parallel execution of replicas in Replica Exchange MC method
program can utilize maximum as many CPU cores as replicas, in this case: 10
==================================
temp. level: 1, replica: 1
=====================================
Write number: 1
Temperature: 0.900000
Total energy: 640.398627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 640.398627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.944352 (E_RNA)
where:
Base-Base interactions energy: -8.471
where: short stacking energy: -8.471
Base-Backbone interact. energy: -0.000
local terms energy: -164.270538
where:
bonds (distance) C4'-P energy: -40.806
bonds (distance) P-C4' energy: -39.365
flat angles C4'-P-C4' energy: -30.837
flat angles P-C4'-P energy: -35.275
tors. eta vs tors. theta energy: -17.987
Dist. restrs. and SS energy: 748.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 64.797 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 1
Temperature: 0.950000
Total energy: 640.398627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 640.398627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.944352 (E_RNA)
where:
Base-Base interactions energy: -8.471
where: short stacking energy: -8.471
Base-Backbone interact. energy: -0.000
local terms energy: -164.270538
where:
bonds (distance) C4'-P energy: -40.806
bonds (distance) P-C4' energy: -39.365
flat angles C4'-P-C4' energy: -30.837
flat angles P-C4'-P energy: -35.275
tors. eta vs tors. theta energy: -17.987
Dist. restrs. and SS energy: 748.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 64.797 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 1
Temperature: 1.000000
Total energy: 640.398627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 640.398627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.944352 (E_RNA)
where:
Base-Base interactions energy: -8.471
where: short stacking energy: -8.471
Base-Backbone interact. energy: -0.000
local terms energy: -164.270538
where:
bonds (distance) C4'-P energy: -40.806
bonds (distance) P-C4' energy: -39.365
flat angles C4'-P-C4' energy: -30.837
flat angles P-C4'-P energy: -35.275
tors. eta vs tors. theta energy: -17.987
Dist. restrs. and SS energy: 748.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 64.797 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 1
Temperature: 1.050000
Total energy: 640.398627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 640.398627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.944352 (E_RNA)
where:
Base-Base interactions energy: -8.471
where: short stacking energy: -8.471
Base-Backbone interact. energy: -0.000
local terms energy: -164.270538
where:
bonds (distance) C4'-P energy: -40.806
bonds (distance) P-C4' energy: -39.365
flat angles C4'-P-C4' energy: -30.837
flat angles P-C4'-P energy: -35.275
tors. eta vs tors. theta energy: -17.987
Dist. restrs. and SS energy: 748.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 64.797 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 1
Temperature: 1.100000
Total energy: 640.398627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 640.398627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.944352 (E_RNA)
where:
Base-Base interactions energy: -8.471
where: short stacking energy: -8.471
Base-Backbone interact. energy: -0.000
local terms energy: -164.270538
where:
bonds (distance) C4'-P energy: -40.806
bonds (distance) P-C4' energy: -39.365
flat angles C4'-P-C4' energy: -30.837
flat angles P-C4'-P energy: -35.275
tors. eta vs tors. theta energy: -17.987
Dist. restrs. and SS energy: 748.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 64.797 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 1
Temperature: 1.150000
Total energy: 640.398627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 640.398627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.944352 (E_RNA)
where:
Base-Base interactions energy: -8.471
where: short stacking energy: -8.471
Base-Backbone interact. energy: -0.000
local terms energy: -164.270538
where:
bonds (distance) C4'-P energy: -40.806
bonds (distance) P-C4' energy: -39.365
flat angles C4'-P-C4' energy: -30.837
flat angles P-C4'-P energy: -35.275
tors. eta vs tors. theta energy: -17.987
Dist. restrs. and SS energy: 748.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 64.797 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 1
Temperature: 1.200000
Total energy: 640.398627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 640.398627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.944352 (E_RNA)
where:
Base-Base interactions energy: -8.471
where: short stacking energy: -8.471
Base-Backbone interact. energy: -0.000
local terms energy: -164.270538
where:
bonds (distance) C4'-P energy: -40.806
bonds (distance) P-C4' energy: -39.365
flat angles C4'-P-C4' energy: -30.837
flat angles P-C4'-P energy: -35.275
tors. eta vs tors. theta energy: -17.987
Dist. restrs. and SS energy: 748.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 64.797 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 1
Temperature: 1.250000
Total energy: 640.398627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 640.398627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.944352 (E_RNA)
where:
Base-Base interactions energy: -8.471
where: short stacking energy: -8.471
Base-Backbone interact. energy: -0.000
local terms energy: -164.270538
where:
bonds (distance) C4'-P energy: -40.806
bonds (distance) P-C4' energy: -39.365
flat angles C4'-P-C4' energy: -30.837
flat angles P-C4'-P energy: -35.275
tors. eta vs tors. theta energy: -17.987
Dist. restrs. and SS energy: 748.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 64.797 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 1
Temperature: 1.300000
Total energy: 640.398627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 640.398627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.944352 (E_RNA)
where:
Base-Base interactions energy: -8.471
where: short stacking energy: -8.471
Base-Backbone interact. energy: -0.000
local terms energy: -164.270538
where:
bonds (distance) C4'-P energy: -40.806
bonds (distance) P-C4' energy: -39.365
flat angles C4'-P-C4' energy: -30.837
flat angles P-C4'-P energy: -35.275
tors. eta vs tors. theta energy: -17.987
Dist. restrs. and SS energy: 748.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 64.797 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 1
Temperature: 1.350000
Total energy: 640.398627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 640.398627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.944352 (E_RNA)
where:
Base-Base interactions energy: -8.471
where: short stacking energy: -8.471
Base-Backbone interact. energy: -0.000
local terms energy: -164.270538
where:
bonds (distance) C4'-P energy: -40.806
bonds (distance) P-C4' energy: -39.365
flat angles C4'-P-C4' energy: -30.837
flat angles P-C4'-P energy: -35.275
tors. eta vs tors. theta energy: -17.987
Dist. restrs. and SS energy: 748.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 64.797 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 2
Temperature: 0.900000
Total energy: -351.429347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.429347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.067218 (E_RNA)
where:
Base-Base interactions energy: -242.627
where: short stacking energy: -82.128
Base-Backbone interact. energy: -0.406
local terms energy: -116.598282
where:
bonds (distance) C4'-P energy: -28.221
bonds (distance) P-C4' energy: -29.706
flat angles C4'-P-C4' energy: -18.670
flat angles P-C4'-P energy: -18.808
tors. eta vs tors. theta energy: -21.193
Dist. restrs. and SS energy: 7.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 2
Temperature: 0.950000
Total energy: -308.030329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.030329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.169338 (E_RNA)
where:
Base-Base interactions energy: -208.692
where: short stacking energy: -79.188
Base-Backbone interact. energy: -0.910
local terms energy: -111.566842
where:
bonds (distance) C4'-P energy: -28.771
bonds (distance) P-C4' energy: -30.800
flat angles C4'-P-C4' energy: -21.612
flat angles P-C4'-P energy: -12.916
tors. eta vs tors. theta energy: -17.467
Dist. restrs. and SS energy: 13.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 2
Temperature: 1.000000
Total energy: -358.251330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.251330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.185696 (E_RNA)
where:
Base-Base interactions energy: -253.723
where: short stacking energy: -101.581
Base-Backbone interact. energy: -0.627
local terms energy: -116.891667
where:
bonds (distance) C4'-P energy: -22.923
bonds (distance) P-C4' energy: -31.872
flat angles C4'-P-C4' energy: -21.770
flat angles P-C4'-P energy: -14.882
tors. eta vs tors. theta energy: -25.444
Dist. restrs. and SS energy: 10.934 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.056 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 2
Temperature: 1.050000
Total energy: -337.358217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.358217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.300641 (E_RNA)
where:
Base-Base interactions energy: -237.707
where: short stacking energy: -90.544
Base-Backbone interact. energy: -0.174
local terms energy: -108.563450
where:
bonds (distance) C4'-P energy: -24.690
bonds (distance) P-C4' energy: -26.086
flat angles C4'-P-C4' energy: -24.087
flat angles P-C4'-P energy: -13.365
tors. eta vs tors. theta energy: -20.336
Dist. restrs. and SS energy: 6.942 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.144 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 2
Temperature: 1.100000
Total energy: -309.237368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.237368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.824089 (E_RNA)
where:
Base-Base interactions energy: -220.090
where: short stacking energy: -84.076
Base-Backbone interact. energy: -0.202
local terms energy: -96.532269
where:
bonds (distance) C4'-P energy: -16.886
bonds (distance) P-C4' energy: -24.598
flat angles C4'-P-C4' energy: -18.187
flat angles P-C4'-P energy: -13.919
tors. eta vs tors. theta energy: -22.942
Dist. restrs. and SS energy: 7.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 2
Temperature: 1.150000
Total energy: -280.739312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.739312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.677236 (E_RNA)
where:
Base-Base interactions energy: -212.786
where: short stacking energy: -63.803
Base-Backbone interact. energy: -0.448
local terms energy: -82.982333
where:
bonds (distance) C4'-P energy: -27.687
bonds (distance) P-C4' energy: -19.310
flat angles C4'-P-C4' energy: -7.932
flat angles P-C4'-P energy: -11.702
tors. eta vs tors. theta energy: -16.352
Dist. restrs. and SS energy: 14.938 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 2
Temperature: 1.200000
Total energy: -316.163437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.163437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.126947 (E_RNA)
where:
Base-Base interactions energy: -218.722
where: short stacking energy: -77.188
Base-Backbone interact. energy: -0.255
local terms energy: -107.701291
where:
bonds (distance) C4'-P energy: -24.897
bonds (distance) P-C4' energy: -25.564
flat angles C4'-P-C4' energy: -24.084
flat angles P-C4'-P energy: -17.709
tors. eta vs tors. theta energy: -15.448
Dist. restrs. and SS energy: 8.964 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.551 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 2
Temperature: 1.250000
Total energy: -275.376570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.376570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.595399 (E_RNA)
where:
Base-Base interactions energy: -216.989
where: short stacking energy: -78.741
Base-Backbone interact. energy: -0.175
local terms energy: -73.432129
where:
bonds (distance) C4'-P energy: -17.513
bonds (distance) P-C4' energy: -13.308
flat angles C4'-P-C4' energy: -17.729
flat angles P-C4'-P energy: -7.626
tors. eta vs tors. theta energy: -17.257
Dist. restrs. and SS energy: 15.219 (S_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: -226.117370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.117370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.208062 (E_RNA)
where:
Base-Base interactions energy: -157.644
where: short stacking energy: -49.978
Base-Backbone interact. energy: 0.085
local terms energy: -92.612479
where:
bonds (distance) C4'-P energy: -21.689
bonds (distance) P-C4' energy: -26.995
flat angles C4'-P-C4' energy: -14.591
flat angles P-C4'-P energy: -13.031
tors. eta vs tors. theta energy: -16.308
Dist. restrs. and SS energy: 18.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.964 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 2
Temperature: 1.350000
Total energy: -278.821173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.821173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.701166 (E_RNA)
where:
Base-Base interactions energy: -198.496
where: short stacking energy: -74.539
Base-Backbone interact. energy: -0.432
local terms energy: -87.773141
where:
bonds (distance) C4'-P energy: -19.963
bonds (distance) P-C4' energy: -20.250
flat angles C4'-P-C4' energy: -16.285
flat angles P-C4'-P energy: -12.598
tors. eta vs tors. theta energy: -18.678
Dist. restrs. and SS energy: 7.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 3
Temperature: 0.900000
Total energy: -397.192507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.192507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.258707 (E_RNA)
where:
Base-Base interactions energy: -285.700
where: short stacking energy: -104.063
Base-Backbone interact. energy: -0.908
local terms energy: -114.650323
where:
bonds (distance) C4'-P energy: -26.643
bonds (distance) P-C4' energy: -27.850
flat angles C4'-P-C4' energy: -21.554
flat angles P-C4'-P energy: -13.796
tors. eta vs tors. theta energy: -24.806
Dist. restrs. and SS energy: 4.066 (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: 3
Temperature: 0.950000
Total energy: -395.937249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.937249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.845637 (E_RNA)
where:
Base-Base interactions energy: -281.745
where: short stacking energy: -107.926
Base-Backbone interact. energy: -1.459
local terms energy: -122.072834
where:
bonds (distance) C4'-P energy: -23.690
bonds (distance) P-C4' energy: -20.852
flat angles C4'-P-C4' energy: -26.345
flat angles P-C4'-P energy: -23.332
tors. eta vs tors. theta energy: -27.854
Dist. restrs. and SS energy: 8.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 3
Temperature: 1.000000
Total energy: -319.532402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.532402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.118850 (E_RNA)
where:
Base-Base interactions energy: -226.104
where: short stacking energy: -87.609
Base-Backbone interact. energy: -1.704
local terms energy: -103.311036
where:
bonds (distance) C4'-P energy: -25.971
bonds (distance) P-C4' energy: -30.289
flat angles C4'-P-C4' energy: -17.621
flat angles P-C4'-P energy: -9.057
tors. eta vs tors. theta energy: -20.372
Dist. restrs. and SS energy: 11.586 (S_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: 3
Temperature: 1.050000
Total energy: -339.896899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.896899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.055077 (E_RNA)
where:
Base-Base interactions energy: -242.533
where: short stacking energy: -78.979
Base-Backbone interact. energy: 0.761
local terms energy: -106.358763
where:
bonds (distance) C4'-P energy: -23.590
bonds (distance) P-C4' energy: -30.391
flat angles C4'-P-C4' energy: -16.821
flat angles P-C4'-P energy: -15.120
tors. eta vs tors. theta energy: -20.437
Dist. restrs. and SS energy: 7.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.076 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 3
Temperature: 1.100000
Total energy: -360.107407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.107407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.733783 (E_RNA)
where:
Base-Base interactions energy: -252.245
where: short stacking energy: -91.861
Base-Backbone interact. energy: -0.044
local terms energy: -114.116874
where:
bonds (distance) C4'-P energy: -23.502
bonds (distance) P-C4' energy: -29.610
flat angles C4'-P-C4' energy: -27.772
flat angles P-C4'-P energy: -4.694
tors. eta vs tors. theta energy: -28.538
Dist. restrs. and SS energy: 5.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 3
Temperature: 1.150000
Total energy: -378.765894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.765894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.524426 (E_RNA)
where:
Base-Base interactions energy: -278.338
where: short stacking energy: -103.443
Base-Backbone interact. energy: -0.170
local terms energy: -102.016942
where:
bonds (distance) C4'-P energy: -18.620
bonds (distance) P-C4' energy: -19.755
flat angles C4'-P-C4' energy: -23.031
flat angles P-C4'-P energy: -20.064
tors. eta vs tors. theta energy: -20.547
Dist. restrs. and SS energy: 1.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 3
Temperature: 1.200000
Total energy: -302.767075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.767075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.871900 (E_RNA)
where:
Base-Base interactions energy: -204.555
where: short stacking energy: -84.850
Base-Backbone interact. energy: -0.115
local terms energy: -112.201807
where:
bonds (distance) C4'-P energy: -24.275
bonds (distance) P-C4' energy: -29.049
flat angles C4'-P-C4' energy: -20.442
flat angles P-C4'-P energy: -17.592
tors. eta vs tors. theta energy: -20.844
Dist. restrs. and SS energy: 14.105 (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: 3
Temperature: 1.250000
Total energy: -297.072674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.072674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.446995 (E_RNA)
where:
Base-Base interactions energy: -212.175
where: short stacking energy: -81.394
Base-Backbone interact. energy: -0.388
local terms energy: -98.883993
where:
bonds (distance) C4'-P energy: -31.114
bonds (distance) P-C4' energy: -25.508
flat angles C4'-P-C4' energy: -10.937
flat angles P-C4'-P energy: -14.124
tors. eta vs tors. theta energy: -17.202
Dist. restrs. and SS energy: 14.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 3
Temperature: 1.300000
Total energy: -284.694166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.694166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.613808 (E_RNA)
where:
Base-Base interactions energy: -210.998
where: short stacking energy: -80.321
Base-Backbone interact. energy: -0.282
local terms energy: -94.886865
where:
bonds (distance) C4'-P energy: -30.358
bonds (distance) P-C4' energy: -20.153
flat angles C4'-P-C4' energy: -14.776
flat angles P-C4'-P energy: -15.493
tors. eta vs tors. theta energy: -14.107
Dist. restrs. and SS energy: 20.920 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 3
Temperature: 1.350000
Total energy: -289.299622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.299622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.462019 (E_RNA)
where:
Base-Base interactions energy: -214.229
where: short stacking energy: -80.031
Base-Backbone interact. energy: -0.629
local terms energy: -89.603949
where:
bonds (distance) C4'-P energy: -17.194
bonds (distance) P-C4' energy: -22.967
flat angles C4'-P-C4' energy: -16.561
flat angles P-C4'-P energy: -11.235
tors. eta vs tors. theta energy: -21.647
Dist. restrs. and SS energy: 15.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 4
Temperature: 0.900000
Total energy: -453.591567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.591567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.103129 (E_RNA)
where:
Base-Base interactions energy: -317.955
where: short stacking energy: -114.441
Base-Backbone interact. energy: -0.371
local terms energy: -137.777738
where:
bonds (distance) C4'-P energy: -30.183
bonds (distance) P-C4' energy: -26.728
flat angles C4'-P-C4' energy: -30.667
flat angles P-C4'-P energy: -20.183
tors. eta vs tors. theta energy: -30.017
Dist. restrs. and SS energy: 2.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 4
Temperature: 0.950000
Total energy: -418.584240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.584240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.158051 (E_RNA)
where:
Base-Base interactions energy: -301.470
where: short stacking energy: -97.642
Base-Backbone interact. energy: -0.701
local terms energy: -120.153137
where:
bonds (distance) C4'-P energy: -31.338
bonds (distance) P-C4' energy: -25.646
flat angles C4'-P-C4' energy: -27.302
flat angles P-C4'-P energy: -13.619
tors. eta vs tors. theta energy: -22.247
Dist. restrs. and SS energy: 3.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 4
Temperature: 1.000000
Total energy: -423.725510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.725510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.437165 (E_RNA)
where:
Base-Base interactions energy: -303.861
where: short stacking energy: -99.387
Base-Backbone interact. energy: -0.431
local terms energy: -122.720194
where:
bonds (distance) C4'-P energy: -33.807
bonds (distance) P-C4' energy: -28.248
flat angles C4'-P-C4' energy: -17.913
flat angles P-C4'-P energy: -19.130
tors. eta vs tors. theta energy: -23.622
Dist. restrs. and SS energy: 1.712 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.574 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 4
Temperature: 1.050000
Total energy: -309.847963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.847963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.810746 (E_RNA)
where:
Base-Base interactions energy: -220.475
where: short stacking energy: -83.357
Base-Backbone interact. energy: -1.551
local terms energy: -99.785120
where:
bonds (distance) C4'-P energy: -23.036
bonds (distance) P-C4' energy: -25.383
flat angles C4'-P-C4' energy: -18.187
flat angles P-C4'-P energy: -10.515
tors. eta vs tors. theta energy: -22.665
Dist. restrs. and SS energy: 11.963 (S_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: 4
Temperature: 1.100000
Total energy: -408.306107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.306107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.656099 (E_RNA)
where:
Base-Base interactions energy: -291.965
where: short stacking energy: -106.394
Base-Backbone interact. energy: -0.746
local terms energy: -120.661210
where:
bonds (distance) C4'-P energy: -25.626
bonds (distance) P-C4' energy: -34.276
flat angles C4'-P-C4' energy: -15.387
flat angles P-C4'-P energy: -20.255
tors. eta vs tors. theta energy: -25.117
Dist. restrs. and SS energy: 3.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.717 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 4
Temperature: 1.150000
Total energy: -375.415370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.415370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.646041 (E_RNA)
where:
Base-Base interactions energy: -274.414
where: short stacking energy: -100.340
Base-Backbone interact. energy: -0.140
local terms energy: -109.409239
where:
bonds (distance) C4'-P energy: -22.047
bonds (distance) P-C4' energy: -34.224
flat angles C4'-P-C4' energy: -16.094
flat angles P-C4'-P energy: -10.806
tors. eta vs tors. theta energy: -26.239
Dist. restrs. and SS energy: 8.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 4
Temperature: 1.200000
Total energy: -339.975664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.975664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.150129 (E_RNA)
where:
Base-Base interactions energy: -248.769
where: short stacking energy: -89.255
Base-Backbone interact. energy: -0.363
local terms energy: -100.018682
where:
bonds (distance) C4'-P energy: -18.966
bonds (distance) P-C4' energy: -25.546
flat angles C4'-P-C4' energy: -22.297
flat angles P-C4'-P energy: -9.060
tors. eta vs tors. theta energy: -24.150
Dist. restrs. and SS energy: 9.174 (S_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: -332.532540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.532540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.903357 (E_RNA)
where:
Base-Base interactions energy: -248.546
where: short stacking energy: -92.336
Base-Backbone interact. energy: -0.871
local terms energy: -96.485701
where:
bonds (distance) C4'-P energy: -16.402
bonds (distance) P-C4' energy: -18.253
flat angles C4'-P-C4' energy: -25.472
flat angles P-C4'-P energy: -14.184
tors. eta vs tors. theta energy: -22.174
Dist. restrs. and SS energy: 13.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 4
Temperature: 1.300000
Total energy: -302.905797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.905797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.835679 (E_RNA)
where:
Base-Base interactions energy: -220.613
where: short stacking energy: -86.887
Base-Backbone interact. energy: -2.026
local terms energy: -101.259359
where:
bonds (distance) C4'-P energy: -25.005
bonds (distance) P-C4' energy: -18.920
flat angles C4'-P-C4' energy: -20.223
flat angles P-C4'-P energy: -10.458
tors. eta vs tors. theta energy: -26.653
Dist. restrs. and SS energy: 20.930 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 4
Temperature: 1.350000
Total energy: -309.946259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.946259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.409224 (E_RNA)
where:
Base-Base interactions energy: -229.824
where: short stacking energy: -84.566
Base-Backbone interact. energy: -0.947
local terms energy: -96.168040
where:
bonds (distance) C4'-P energy: -22.359
bonds (distance) P-C4' energy: -24.638
flat angles C4'-P-C4' energy: -16.287
flat angles P-C4'-P energy: -12.848
tors. eta vs tors. theta energy: -20.035
Dist. restrs. and SS energy: 15.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.530 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 5
Temperature: 0.900000
Total energy: -448.376900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.376900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.249935 (E_RNA)
where:
Base-Base interactions energy: -323.937
where: short stacking energy: -124.332
Base-Backbone interact. energy: -0.347
local terms energy: -125.966385
where:
bonds (distance) C4'-P energy: -26.615
bonds (distance) P-C4' energy: -26.052
flat angles C4'-P-C4' energy: -26.774
flat angles P-C4'-P energy: -20.464
tors. eta vs tors. theta energy: -26.062
Dist. restrs. and SS energy: 1.873 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 5
Temperature: 0.950000
Total energy: -427.446151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.446151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.253588 (E_RNA)
where:
Base-Base interactions energy: -310.961
where: short stacking energy: -113.241
Base-Backbone interact. energy: -1.085
local terms energy: -121.207097
where:
bonds (distance) C4'-P energy: -23.465
bonds (distance) P-C4' energy: -28.481
flat angles C4'-P-C4' energy: -20.652
flat angles P-C4'-P energy: -24.451
tors. eta vs tors. theta energy: -24.158
Dist. restrs. and SS energy: 5.807 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 5
Temperature: 1.000000
Total energy: -381.645197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.645197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.094157 (E_RNA)
where:
Base-Base interactions energy: -266.729
where: short stacking energy: -90.088
Base-Backbone interact. energy: -1.009
local terms energy: -120.355642
where:
bonds (distance) C4'-P energy: -22.973
bonds (distance) P-C4' energy: -30.889
flat angles C4'-P-C4' energy: -26.972
flat angles P-C4'-P energy: -16.211
tors. eta vs tors. theta energy: -23.311
Dist. restrs. and SS energy: 6.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 5
Temperature: 1.050000
Total energy: -409.646914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.646914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.500130 (E_RNA)
where:
Base-Base interactions energy: -300.315
where: short stacking energy: -105.410
Base-Backbone interact. energy: -0.415
local terms energy: -112.442567
where:
bonds (distance) C4'-P energy: -21.517
bonds (distance) P-C4' energy: -27.141
flat angles C4'-P-C4' energy: -19.249
flat angles P-C4'-P energy: -19.305
tors. eta vs tors. theta energy: -25.230
Dist. restrs. and SS energy: 1.853 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.672 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 5
Temperature: 1.100000
Total energy: -345.502913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.502913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.727265 (E_RNA)
where:
Base-Base interactions energy: -247.270
where: short stacking energy: -87.098
Base-Backbone interact. energy: -0.009
local terms energy: -107.448290
where:
bonds (distance) C4'-P energy: -27.389
bonds (distance) P-C4' energy: -27.899
flat angles C4'-P-C4' energy: -22.633
flat angles P-C4'-P energy: -10.511
tors. eta vs tors. theta energy: -19.016
Dist. restrs. and SS energy: 9.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 5
Temperature: 1.150000
Total energy: -403.595524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.595524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.816042 (E_RNA)
where:
Base-Base interactions energy: -303.655
where: short stacking energy: -115.128
Base-Backbone interact. energy: 0.964
local terms energy: -108.125322
where:
bonds (distance) C4'-P energy: -19.665
bonds (distance) P-C4' energy: -23.367
flat angles C4'-P-C4' energy: -23.371
flat angles P-C4'-P energy: -11.963
tors. eta vs tors. theta energy: -29.760
Dist. restrs. and SS energy: 7.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 5
Temperature: 1.200000
Total energy: -358.536793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.536793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.120353 (E_RNA)
where:
Base-Base interactions energy: -242.670
where: short stacking energy: -90.920
Base-Backbone interact. energy: -1.012
local terms energy: -120.438141
where:
bonds (distance) C4'-P energy: -29.485
bonds (distance) P-C4' energy: -29.092
flat angles C4'-P-C4' energy: -22.114
flat angles P-C4'-P energy: -10.010
tors. eta vs tors. theta energy: -29.737
Dist. restrs. and SS energy: 5.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 5
Temperature: 1.250000
Total energy: -355.834472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.834472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.198482 (E_RNA)
where:
Base-Base interactions energy: -252.471
where: short stacking energy: -98.013
Base-Backbone interact. energy: 0.428
local terms energy: -120.237337
where:
bonds (distance) C4'-P energy: -27.662
bonds (distance) P-C4' energy: -20.285
flat angles C4'-P-C4' energy: -26.571
flat angles P-C4'-P energy: -19.834
tors. eta vs tors. theta energy: -25.885
Dist. restrs. and SS energy: 16.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 5
Temperature: 1.300000
Total energy: -309.151625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.151625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.375007 (E_RNA)
where:
Base-Base interactions energy: -223.870
where: short stacking energy: -79.923
Base-Backbone interact. energy: 1.198
local terms energy: -95.702484
where:
bonds (distance) C4'-P energy: -14.726
bonds (distance) P-C4' energy: -23.782
flat angles C4'-P-C4' energy: -17.806
flat angles P-C4'-P energy: -18.527
tors. eta vs tors. theta energy: -20.862
Dist. restrs. and SS energy: 9.223 (S_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: -362.112299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.112299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.495610 (E_RNA)
where:
Base-Base interactions energy: -251.138
where: short stacking energy: -88.363
Base-Backbone interact. energy: 0.117
local terms energy: -116.475079
where:
bonds (distance) C4'-P energy: -24.080
bonds (distance) P-C4' energy: -33.068
flat angles C4'-P-C4' energy: -19.386
flat angles P-C4'-P energy: -9.981
tors. eta vs tors. theta energy: -29.960
Dist. restrs. and SS energy: 5.383 (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: 3
=====================================
Write number: 6
Temperature: 0.900000
Total energy: -450.140186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.140186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.233954 (E_RNA)
where:
Base-Base interactions energy: -326.195
where: short stacking energy: -121.732
Base-Backbone interact. energy: -0.466
local terms energy: -127.145415
where:
bonds (distance) C4'-P energy: -25.883
bonds (distance) P-C4' energy: -26.744
flat angles C4'-P-C4' energy: -29.138
flat angles P-C4'-P energy: -17.647
tors. eta vs tors. theta energy: -27.734
Dist. restrs. and SS energy: 3.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 6
Temperature: 0.950000
Total energy: -440.081280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.081280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.210551 (E_RNA)
where:
Base-Base interactions energy: -321.435
where: short stacking energy: -109.284
Base-Backbone interact. energy: -0.148
local terms energy: -120.783789
where:
bonds (distance) C4'-P energy: -26.253
bonds (distance) P-C4' energy: -30.276
flat angles C4'-P-C4' energy: -19.745
flat angles P-C4'-P energy: -18.402
tors. eta vs tors. theta energy: -26.108
Dist. restrs. and SS energy: 1.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.156 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 6
Temperature: 1.000000
Total energy: -414.490636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.490636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.730303 (E_RNA)
where:
Base-Base interactions energy: -289.702
where: short stacking energy: -101.356
Base-Backbone interact. energy: -0.528
local terms energy: -126.500284
where:
bonds (distance) C4'-P energy: -28.656
bonds (distance) P-C4' energy: -27.427
flat angles C4'-P-C4' energy: -24.869
flat angles P-C4'-P energy: -16.584
tors. eta vs tors. theta energy: -28.964
Dist. restrs. and SS energy: 2.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 6
Temperature: 1.050000
Total energy: -407.880759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.880759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.725617 (E_RNA)
where:
Base-Base interactions energy: -301.767
where: short stacking energy: -95.577
Base-Backbone interact. energy: 0.751
local terms energy: -114.020270
where:
bonds (distance) C4'-P energy: -25.876
bonds (distance) P-C4' energy: -23.960
flat angles C4'-P-C4' energy: -17.123
flat angles P-C4'-P energy: -18.446
tors. eta vs tors. theta energy: -28.615
Dist. restrs. and SS energy: 6.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 6
Temperature: 1.100000
Total energy: -418.529445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.529445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.994776 (E_RNA)
where:
Base-Base interactions energy: -313.115
where: short stacking energy: -121.376
Base-Backbone interact. energy: -0.202
local terms energy: -113.677854
where:
bonds (distance) C4'-P energy: -21.084
bonds (distance) P-C4' energy: -32.964
flat angles C4'-P-C4' energy: -27.419
flat angles P-C4'-P energy: -4.163
tors. eta vs tors. theta energy: -28.047
Dist. restrs. and SS energy: 8.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 6
Temperature: 1.150000
Total energy: -351.257129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.257129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.118284 (E_RNA)
where:
Base-Base interactions energy: -255.695
where: short stacking energy: -84.018
Base-Backbone interact. energy: -0.504
local terms energy: -105.221833
where:
bonds (distance) C4'-P energy: -24.155
bonds (distance) P-C4' energy: -27.452
flat angles C4'-P-C4' energy: -18.422
flat angles P-C4'-P energy: -13.058
tors. eta vs tors. theta energy: -22.136
Dist. restrs. and SS energy: 9.861 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 6
Temperature: 1.200000
Total energy: -360.915335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.915335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.034681 (E_RNA)
where:
Base-Base interactions energy: -260.276
where: short stacking energy: -92.417
Base-Backbone interact. energy: -0.119
local terms energy: -108.639585
where:
bonds (distance) C4'-P energy: -32.122
bonds (distance) P-C4' energy: -18.711
flat angles C4'-P-C4' energy: -28.068
flat angles P-C4'-P energy: -8.463
tors. eta vs tors. theta energy: -21.276
Dist. restrs. and SS energy: 8.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 6
Temperature: 1.250000
Total energy: -374.672607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.672607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.150450 (E_RNA)
where:
Base-Base interactions energy: -279.928
where: short stacking energy: -107.874
Base-Backbone interact. energy: -0.366
local terms energy: -103.969432
where:
bonds (distance) C4'-P energy: -28.098
bonds (distance) P-C4' energy: -16.031
flat angles C4'-P-C4' energy: -19.773
flat angles P-C4'-P energy: -11.433
tors. eta vs tors. theta energy: -28.633
Dist. restrs. and SS energy: 9.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 6
Temperature: 1.300000
Total energy: -375.846650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.846650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.251458 (E_RNA)
where:
Base-Base interactions energy: -266.556
where: short stacking energy: -100.162
Base-Backbone interact. energy: -0.740
local terms energy: -120.955488
where:
bonds (distance) C4'-P energy: -19.142
bonds (distance) P-C4' energy: -32.551
flat angles C4'-P-C4' energy: -21.282
flat angles P-C4'-P energy: -17.900
tors. eta vs tors. theta energy: -30.080
Dist. restrs. and SS energy: 12.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 6
Temperature: 1.350000
Total energy: -309.673862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.673862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.089676 (E_RNA)
where:
Base-Base interactions energy: -222.574
where: short stacking energy: -80.701
Base-Backbone interact. energy: -0.229
local terms energy: -101.717800
where:
bonds (distance) C4'-P energy: -17.435
bonds (distance) P-C4' energy: -29.469
flat angles C4'-P-C4' energy: -23.136
flat angles P-C4'-P energy: -12.488
tors. eta vs tors. theta energy: -19.190
Dist. restrs. and SS energy: 14.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 7
Temperature: 0.900000
Total energy: -456.213352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.213352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.161354 (E_RNA)
where:
Base-Base interactions energy: -323.936
where: short stacking energy: -113.511
Base-Backbone interact. energy: -0.206
local terms energy: -134.408562
where:
bonds (distance) C4'-P energy: -26.721
bonds (distance) P-C4' energy: -30.055
flat angles C4'-P-C4' energy: -28.050
flat angles P-C4'-P energy: -16.780
tors. eta vs tors. theta energy: -32.803
Dist. restrs. and SS energy: 1.948 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 7
Temperature: 0.950000
Total energy: -454.751784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.751784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.242075 (E_RNA)
where:
Base-Base interactions energy: -328.970
where: short stacking energy: -115.823
Base-Backbone interact. energy: -0.596
local terms energy: -127.246554
where:
bonds (distance) C4'-P energy: -28.035
bonds (distance) P-C4' energy: -28.102
flat angles C4'-P-C4' energy: -27.003
flat angles P-C4'-P energy: -19.118
tors. eta vs tors. theta energy: -24.989
Dist. restrs. and SS energy: 1.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 7
Temperature: 1.000000
Total energy: -433.163632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.163632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.591325 (E_RNA)
where:
Base-Base interactions energy: -326.155
where: short stacking energy: -114.265
Base-Backbone interact. energy: 2.966
local terms energy: -112.654778
where:
bonds (distance) C4'-P energy: -21.093
bonds (distance) P-C4' energy: -21.015
flat angles C4'-P-C4' energy: -22.244
flat angles P-C4'-P energy: -15.583
tors. eta vs tors. theta energy: -32.719
Dist. restrs. and SS energy: 2.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 7
Temperature: 1.050000
Total energy: -418.840758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.840758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.359330 (E_RNA)
where:
Base-Base interactions energy: -306.678
where: short stacking energy: -115.445
Base-Backbone interact. energy: -0.689
local terms energy: -119.637424
where:
bonds (distance) C4'-P energy: -25.641
bonds (distance) P-C4' energy: -26.295
flat angles C4'-P-C4' energy: -19.235
flat angles P-C4'-P energy: -16.984
tors. eta vs tors. theta energy: -31.483
Dist. restrs. and SS energy: 6.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.645 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 7
Temperature: 1.100000
Total energy: -444.035899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.035899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.752399 (E_RNA)
where:
Base-Base interactions energy: -314.147
where: short stacking energy: -122.148
Base-Backbone interact. energy: -0.335
local terms energy: -134.270888
where:
bonds (distance) C4'-P energy: -22.095
bonds (distance) P-C4' energy: -28.492
flat angles C4'-P-C4' energy: -29.591
flat angles P-C4'-P energy: -22.706
tors. eta vs tors. theta energy: -31.388
Dist. restrs. and SS energy: 4.717 (S_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: 7
Temperature: 1.150000
Total energy: -352.672771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.672771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.739247 (E_RNA)
where:
Base-Base interactions energy: -256.014
where: short stacking energy: -85.916
Base-Backbone interact. energy: 0.960
local terms energy: -104.748980
where:
bonds (distance) C4'-P energy: -22.642
bonds (distance) P-C4' energy: -24.820
flat angles C4'-P-C4' energy: -22.091
flat angles P-C4'-P energy: -12.866
tors. eta vs tors. theta energy: -22.330
Dist. restrs. and SS energy: 6.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.064 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 7
Temperature: 1.200000
Total energy: -354.293377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.293377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.805407 (E_RNA)
where:
Base-Base interactions energy: -248.933
where: short stacking energy: -96.652
Base-Backbone interact. energy: 2.101
local terms energy: -114.972594
where:
bonds (distance) C4'-P energy: -25.853
bonds (distance) P-C4' energy: -21.938
flat angles C4'-P-C4' energy: -19.956
flat angles P-C4'-P energy: -19.135
tors. eta vs tors. theta energy: -28.089
Dist. restrs. and SS energy: 7.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 7
Temperature: 1.250000
Total energy: -414.831207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.831207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.939404 (E_RNA)
where:
Base-Base interactions energy: -323.515
where: short stacking energy: -111.251
Base-Backbone interact. energy: -0.349
local terms energy: -97.308336
where:
bonds (distance) C4'-P energy: -18.527
bonds (distance) P-C4' energy: -17.062
flat angles C4'-P-C4' energy: -12.481
flat angles P-C4'-P energy: -21.438
tors. eta vs tors. theta energy: -27.800
Dist. restrs. and SS energy: 6.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 7
Temperature: 1.300000
Total energy: -396.265948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.265948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.074794 (E_RNA)
where:
Base-Base interactions energy: -287.817
where: short stacking energy: -108.573
Base-Backbone interact. energy: -1.569
local terms energy: -111.363367
where:
bonds (distance) C4'-P energy: -20.399
bonds (distance) P-C4' energy: -25.482
flat angles C4'-P-C4' energy: -17.216
flat angles P-C4'-P energy: -17.080
tors. eta vs tors. theta energy: -31.186
Dist. restrs. and SS energy: 3.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 7
Temperature: 1.350000
Total energy: -328.962580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.962580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.329844 (E_RNA)
where:
Base-Base interactions energy: -237.801
where: short stacking energy: -100.065
Base-Backbone interact. energy: -0.547
local terms energy: -105.035219
where:
bonds (distance) C4'-P energy: -13.462
bonds (distance) P-C4' energy: -28.092
flat angles C4'-P-C4' energy: -17.589
flat angles P-C4'-P energy: -15.205
tors. eta vs tors. theta energy: -30.687
Dist. restrs. and SS energy: 13.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.052 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 8
Temperature: 0.900000
Total energy: -476.289658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.289658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.119667 (E_RNA)
where:
Base-Base interactions energy: -333.226
where: short stacking energy: -121.740
Base-Backbone interact. energy: -0.703
local terms energy: -144.190305
where:
bonds (distance) C4'-P energy: -29.631
bonds (distance) P-C4' energy: -30.157
flat angles C4'-P-C4' energy: -29.703
flat angles P-C4'-P energy: -19.782
tors. eta vs tors. theta energy: -34.918
Dist. restrs. and SS energy: 1.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 8
Temperature: 0.950000
Total energy: -452.067312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.067312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.150980 (E_RNA)
where:
Base-Base interactions energy: -322.515
where: short stacking energy: -113.799
Base-Backbone interact. energy: -0.147
local terms energy: -130.489250
where:
bonds (distance) C4'-P energy: -24.921
bonds (distance) P-C4' energy: -25.951
flat angles C4'-P-C4' energy: -27.827
flat angles P-C4'-P energy: -21.398
tors. eta vs tors. theta energy: -30.392
Dist. restrs. and SS energy: 1.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 8
Temperature: 1.000000
Total energy: -466.819960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.819960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.273143 (E_RNA)
where:
Base-Base interactions energy: -347.819
where: short stacking energy: -125.049
Base-Backbone interact. energy: -0.575
local terms energy: -123.879602
where:
bonds (distance) C4'-P energy: -21.825
bonds (distance) P-C4' energy: -34.158
flat angles C4'-P-C4' energy: -20.993
flat angles P-C4'-P energy: -16.278
tors. eta vs tors. theta energy: -30.626
Dist. restrs. and SS energy: 5.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 8
Temperature: 1.050000
Total energy: -443.439476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.439476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.814095 (E_RNA)
where:
Base-Base interactions energy: -326.175
where: short stacking energy: -116.872
Base-Backbone interact. energy: -0.076
local terms energy: -119.563307
where:
bonds (distance) C4'-P energy: -22.791
bonds (distance) P-C4' energy: -29.361
flat angles C4'-P-C4' energy: -20.956
flat angles P-C4'-P energy: -18.602
tors. eta vs tors. theta energy: -27.853
Dist. restrs. and SS energy: 2.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 8
Temperature: 1.100000
Total energy: -443.311412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.311412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.140569 (E_RNA)
where:
Base-Base interactions energy: -323.324
where: short stacking energy: -116.041
Base-Backbone interact. energy: -0.097
local terms energy: -126.719183
where:
bonds (distance) C4'-P energy: -24.073
bonds (distance) P-C4' energy: -25.764
flat angles C4'-P-C4' energy: -22.512
flat angles P-C4'-P energy: -20.157
tors. eta vs tors. theta energy: -34.213
Dist. restrs. and SS energy: 6.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 8
Temperature: 1.150000
Total energy: -365.494497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.494497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.772956 (E_RNA)
where:
Base-Base interactions energy: -270.264
where: short stacking energy: -95.766
Base-Backbone interact. energy: -1.027
local terms energy: -104.481914
where:
bonds (distance) C4'-P energy: -21.898
bonds (distance) P-C4' energy: -22.715
flat angles C4'-P-C4' energy: -17.052
flat angles P-C4'-P energy: -16.111
tors. eta vs tors. theta energy: -26.707
Dist. restrs. and SS energy: 10.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 8
Temperature: 1.200000
Total energy: -447.474776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.474776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.360946 (E_RNA)
where:
Base-Base interactions energy: -314.767
where: short stacking energy: -116.821
Base-Backbone interact. energy: -0.023
local terms energy: -134.571129
where:
bonds (distance) C4'-P energy: -26.465
bonds (distance) P-C4' energy: -27.311
flat angles C4'-P-C4' energy: -27.469
flat angles P-C4'-P energy: -15.938
tors. eta vs tors. theta energy: -37.388
Dist. restrs. and SS energy: 1.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 8
Temperature: 1.250000
Total energy: -359.219823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.219823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.331227 (E_RNA)
where:
Base-Base interactions energy: -275.402
where: short stacking energy: -98.377
Base-Backbone interact. energy: -0.298
local terms energy: -89.285735
where:
bonds (distance) C4'-P energy: -16.986
bonds (distance) P-C4' energy: -23.382
flat angles C4'-P-C4' energy: -19.048
flat angles P-C4'-P energy: -5.695
tors. eta vs tors. theta energy: -24.175
Dist. restrs. and SS energy: 5.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 8
Temperature: 1.300000
Total energy: -397.180146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.180146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.402947 (E_RNA)
where:
Base-Base interactions energy: -292.559
where: short stacking energy: -117.995
Base-Backbone interact. energy: 0.479
local terms energy: -116.322999
where:
bonds (distance) C4'-P energy: -24.657
bonds (distance) P-C4' energy: -21.883
flat angles C4'-P-C4' energy: -22.592
flat angles P-C4'-P energy: -12.416
tors. eta vs tors. theta energy: -34.776
Dist. restrs. and SS energy: 11.223 (S_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: 8
Temperature: 1.350000
Total energy: -404.106632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.106632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.483291 (E_RNA)
where:
Base-Base interactions energy: -285.143
where: short stacking energy: -114.639
Base-Backbone interact. energy: -0.170
local terms energy: -123.170508
where:
bonds (distance) C4'-P energy: -28.447
bonds (distance) P-C4' energy: -25.942
flat angles C4'-P-C4' energy: -19.793
flat angles P-C4'-P energy: -15.902
tors. eta vs tors. theta energy: -33.087
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: 1, replica: 4
=====================================
Write number: 9
Temperature: 0.900000
Total energy: -484.854900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.854900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.952222 (E_RNA)
where:
Base-Base interactions energy: -343.020
where: short stacking energy: -123.691
Base-Backbone interact. energy: -0.785
local terms energy: -143.146745
where:
bonds (distance) C4'-P energy: -28.611
bonds (distance) P-C4' energy: -29.364
flat angles C4'-P-C4' energy: -30.058
flat angles P-C4'-P energy: -18.918
tors. eta vs tors. theta energy: -36.195
Dist. restrs. and SS energy: 2.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 9
Temperature: 0.950000
Total energy: -491.448028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.448028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.301964 (E_RNA)
where:
Base-Base interactions energy: -357.589
where: short stacking energy: -132.443
Base-Backbone interact. energy: -0.229
local terms energy: -137.483660
where:
bonds (distance) C4'-P energy: -29.821
bonds (distance) P-C4' energy: -26.418
flat angles C4'-P-C4' energy: -29.929
flat angles P-C4'-P energy: -12.628
tors. eta vs tors. theta energy: -38.688
Dist. restrs. and SS energy: 3.854 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 9
Temperature: 1.000000
Total energy: -452.613475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.613475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.905868 (E_RNA)
where:
Base-Base interactions energy: -330.173
where: short stacking energy: -127.500
Base-Backbone interact. energy: -0.102
local terms energy: -125.631222
where:
bonds (distance) C4'-P energy: -19.161
bonds (distance) P-C4' energy: -27.881
flat angles C4'-P-C4' energy: -28.062
flat angles P-C4'-P energy: -17.212
tors. eta vs tors. theta energy: -33.314
Dist. restrs. and SS energy: 3.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 9
Temperature: 1.050000
Total energy: -446.503730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.503730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.966508 (E_RNA)
where:
Base-Base interactions energy: -322.427
where: short stacking energy: -114.071
Base-Backbone interact. energy: -0.086
local terms energy: -127.453835
where:
bonds (distance) C4'-P energy: -22.986
bonds (distance) P-C4' energy: -31.801
flat angles C4'-P-C4' energy: -28.672
flat angles P-C4'-P energy: -11.375
tors. eta vs tors. theta energy: -32.619
Dist. restrs. and SS energy: 3.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 9
Temperature: 1.100000
Total energy: -431.370080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.370080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.297270 (E_RNA)
where:
Base-Base interactions energy: -310.033
where: short stacking energy: -106.041
Base-Backbone interact. energy: -0.362
local terms energy: -123.902383
where:
bonds (distance) C4'-P energy: -22.755
bonds (distance) P-C4' energy: -31.174
flat angles C4'-P-C4' energy: -24.163
flat angles P-C4'-P energy: -15.359
tors. eta vs tors. theta energy: -30.451
Dist. restrs. and SS energy: 2.927 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 9
Temperature: 1.150000
Total energy: -512.515460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.515460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.851284 (E_RNA)
where:
Base-Base interactions energy: -380.014
where: short stacking energy: -142.388
Base-Backbone interact. energy: -0.008
local terms energy: -133.254323
where:
bonds (distance) C4'-P energy: -30.651
bonds (distance) P-C4' energy: -9.229
flat angles C4'-P-C4' energy: -30.079
flat angles P-C4'-P energy: -20.379
tors. eta vs tors. theta energy: -42.917
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 9
Temperature: 1.200000
Total energy: -378.408161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.408161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.898220 (E_RNA)
where:
Base-Base interactions energy: -269.298
where: short stacking energy: -96.490
Base-Backbone interact. energy: -1.213
local terms energy: -116.386839
where:
bonds (distance) C4'-P energy: -22.853
bonds (distance) P-C4' energy: -22.750
flat angles C4'-P-C4' energy: -22.092
flat angles P-C4'-P energy: -18.754
tors. eta vs tors. theta energy: -29.938
Dist. restrs. and SS energy: 8.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 9
Temperature: 1.250000
Total energy: -422.429352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.429352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.212048 (E_RNA)
where:
Base-Base interactions energy: -300.060
where: short stacking energy: -116.491
Base-Backbone interact. energy: 0.078
local terms energy: -128.229376
where:
bonds (distance) C4'-P energy: -25.267
bonds (distance) P-C4' energy: -20.376
flat angles C4'-P-C4' energy: -29.800
flat angles P-C4'-P energy: -18.639
tors. eta vs tors. theta energy: -34.147
Dist. restrs. and SS energy: 5.783 (S_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: -472.420440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.420440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.833507 (E_RNA)
where:
Base-Base interactions energy: -348.977
where: short stacking energy: -135.543
Base-Backbone interact. energy: -0.009
local terms energy: -123.846722
where:
bonds (distance) C4'-P energy: -19.056
bonds (distance) P-C4' energy: -27.303
flat angles C4'-P-C4' energy: -17.000
flat angles P-C4'-P energy: -17.268
tors. eta vs tors. theta energy: -43.219
Dist. restrs. and SS energy: 0.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 9
Temperature: 1.350000
Total energy: -432.623605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.623605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.323371 (E_RNA)
where:
Base-Base interactions energy: -310.835
where: short stacking energy: -123.490
Base-Backbone interact. energy: -0.032
local terms energy: -125.089261
where:
bonds (distance) C4'-P energy: -14.241
bonds (distance) P-C4' energy: -24.026
flat angles C4'-P-C4' energy: -24.407
flat angles P-C4'-P energy: -22.120
tors. eta vs tors. theta energy: -40.296
Dist. restrs. and SS energy: 2.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.633 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 10
Temperature: 0.900000
Total energy: -504.866580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.866580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.053088 (E_RNA)
where:
Base-Base interactions energy: -363.262
where: short stacking energy: -137.578
Base-Backbone interact. energy: -0.174
local terms energy: -142.616207
where:
bonds (distance) C4'-P energy: -29.118
bonds (distance) P-C4' energy: -22.649
flat angles C4'-P-C4' energy: -30.176
flat angles P-C4'-P energy: -17.919
tors. eta vs tors. theta energy: -42.755
Dist. restrs. and SS energy: 1.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 10
Temperature: 0.950000
Total energy: -479.111270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.111270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.153887 (E_RNA)
where:
Base-Base interactions energy: -340.409
where: short stacking energy: -131.881
Base-Backbone interact. energy: 0.568
local terms energy: -145.313182
where:
bonds (distance) C4'-P energy: -24.736
bonds (distance) P-C4' energy: -30.504
flat angles C4'-P-C4' energy: -33.594
flat angles P-C4'-P energy: -21.159
tors. eta vs tors. theta energy: -35.319
Dist. restrs. and SS energy: 6.043 (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: 3
=====================================
Write number: 10
Temperature: 1.000000
Total energy: -450.725057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.725057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.708253 (E_RNA)
where:
Base-Base interactions energy: -322.226
where: short stacking energy: -115.842
Base-Backbone interact. energy: -0.249
local terms energy: -130.233201
where:
bonds (distance) C4'-P energy: -25.200
bonds (distance) P-C4' energy: -25.723
flat angles C4'-P-C4' energy: -30.489
flat angles P-C4'-P energy: -22.112
tors. eta vs tors. theta energy: -26.710
Dist. restrs. and SS energy: 1.983 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 10
Temperature: 1.050000
Total energy: -458.553989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.553989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.397539 (E_RNA)
where:
Base-Base interactions energy: -336.095
where: short stacking energy: -127.599
Base-Backbone interact. energy: -0.133
local terms energy: -125.169519
where:
bonds (distance) C4'-P energy: -18.323
bonds (distance) P-C4' energy: -27.596
flat angles C4'-P-C4' energy: -25.259
flat angles P-C4'-P energy: -15.503
tors. eta vs tors. theta energy: -38.487
Dist. restrs. and SS energy: 2.844 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 10
Temperature: 1.100000
Total energy: -506.151272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.151272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.280947 (E_RNA)
where:
Base-Base interactions energy: -365.459
where: short stacking energy: -135.681
Base-Backbone interact. energy: -0.264
local terms energy: -140.558714
where:
bonds (distance) C4'-P energy: -28.127
bonds (distance) P-C4' energy: -26.920
flat angles C4'-P-C4' energy: -21.114
flat angles P-C4'-P energy: -21.539
tors. eta vs tors. theta energy: -42.860
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 10
Temperature: 1.150000
Total energy: -448.307974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.307974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.248403 (E_RNA)
where:
Base-Base interactions energy: -323.877
where: short stacking energy: -114.881
Base-Backbone interact. energy: -0.148
local terms energy: -126.223951
where:
bonds (distance) C4'-P energy: -30.976
bonds (distance) P-C4' energy: -25.769
flat angles C4'-P-C4' energy: -24.223
flat angles P-C4'-P energy: -13.902
tors. eta vs tors. theta energy: -31.354
Dist. restrs. and SS energy: 1.940 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 10
Temperature: 1.200000
Total energy: -444.635456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.635456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.044991 (E_RNA)
where:
Base-Base interactions energy: -323.381
where: short stacking energy: -125.016
Base-Backbone interact. energy: -0.991
local terms energy: -128.672595
where:
bonds (distance) C4'-P energy: -18.197
bonds (distance) P-C4' energy: -29.608
flat angles C4'-P-C4' energy: -22.631
flat angles P-C4'-P energy: -16.898
tors. eta vs tors. theta energy: -41.339
Dist. restrs. and SS energy: 8.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 10
Temperature: 1.250000
Total energy: -351.612982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.612982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.718419 (E_RNA)
where:
Base-Base interactions energy: -258.504
where: short stacking energy: -85.663
Base-Backbone interact. energy: -0.293
local terms energy: -102.921820
where:
bonds (distance) C4'-P energy: -19.456
bonds (distance) P-C4' energy: -28.639
flat angles C4'-P-C4' energy: -18.330
flat angles P-C4'-P energy: -18.355
tors. eta vs tors. theta energy: -18.141
Dist. restrs. and SS energy: 10.105 (S_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: -500.919182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.919182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.634740 (E_RNA)
where:
Base-Base interactions energy: -362.794
where: short stacking energy: -138.308
Base-Backbone interact. energy: -0.008
local terms energy: -138.831969
where:
bonds (distance) C4'-P energy: -22.913
bonds (distance) P-C4' energy: -25.814
flat angles C4'-P-C4' energy: -25.852
flat angles P-C4'-P energy: -18.251
tors. eta vs tors. theta energy: -46.003
Dist. restrs. and SS energy: 0.716 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 10
Temperature: 1.350000
Total energy: -478.435541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.435541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.203526 (E_RNA)
where:
Base-Base interactions energy: -347.984
where: short stacking energy: -130.839
Base-Backbone interact. energy: -0.214
local terms energy: -132.004960
where:
bonds (distance) C4'-P energy: -21.141
bonds (distance) P-C4' energy: -27.903
flat angles C4'-P-C4' energy: -28.471
flat angles P-C4'-P energy: -12.812
tors. eta vs tors. theta energy: -41.679
Dist. restrs. and SS energy: 1.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 11
Temperature: 0.900000
Total energy: -503.734724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.734724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.535716 (E_RNA)
where:
Base-Base interactions energy: -359.570
where: short stacking energy: -138.385
Base-Backbone interact. energy: -0.168
local terms energy: -145.798340
where:
bonds (distance) C4'-P energy: -29.907
bonds (distance) P-C4' energy: -27.558
flat angles C4'-P-C4' energy: -28.891
flat angles P-C4'-P energy: -20.539
tors. eta vs tors. theta energy: -38.903
Dist. restrs. and SS energy: 1.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 11
Temperature: 0.950000
Total energy: -478.223176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.223176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.717648 (E_RNA)
where:
Base-Base interactions energy: -338.235
where: short stacking energy: -124.882
Base-Backbone interact. energy: -0.338
local terms energy: -143.145217
where:
bonds (distance) C4'-P energy: -29.631
bonds (distance) P-C4' energy: -27.397
flat angles C4'-P-C4' energy: -24.520
flat angles P-C4'-P energy: -24.976
tors. eta vs tors. theta energy: -36.621
Dist. restrs. and SS energy: 3.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 11
Temperature: 1.000000
Total energy: -449.466929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.466929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.360381 (E_RNA)
where:
Base-Base interactions energy: -332.813
where: short stacking energy: -125.576
Base-Backbone interact. energy: -0.614
local terms energy: -116.933774
where:
bonds (distance) C4'-P energy: -15.446
bonds (distance) P-C4' energy: -25.838
flat angles C4'-P-C4' energy: -21.477
flat angles P-C4'-P energy: -22.474
tors. eta vs tors. theta energy: -31.698
Dist. restrs. and SS energy: 0.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 11
Temperature: 1.050000
Total energy: -529.958721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.958721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.511840 (E_RNA)
where:
Base-Base interactions energy: -380.786
where: short stacking energy: -146.155
Base-Backbone interact. energy: -0.006
local terms energy: -149.720823
where:
bonds (distance) C4'-P energy: -23.883
bonds (distance) P-C4' energy: -30.490
flat angles C4'-P-C4' energy: -32.205
flat angles P-C4'-P energy: -19.258
tors. eta vs tors. theta energy: -43.885
Dist. restrs. and SS energy: 0.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 11
Temperature: 1.100000
Total energy: -424.177491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.177491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.766811 (E_RNA)
where:
Base-Base interactions energy: -309.842
where: short stacking energy: -111.576
Base-Backbone interact. energy: -0.285
local terms energy: -119.639989
where:
bonds (distance) C4'-P energy: -22.463
bonds (distance) P-C4' energy: -28.610
flat angles C4'-P-C4' energy: -17.492
flat angles P-C4'-P energy: -16.706
tors. eta vs tors. theta energy: -34.369
Dist. restrs. and SS energy: 5.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 11
Temperature: 1.150000
Total energy: -444.452557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.452557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.811090 (E_RNA)
where:
Base-Base interactions energy: -314.359
where: short stacking energy: -131.365
Base-Backbone interact. energy: -0.599
local terms energy: -137.853461
where:
bonds (distance) C4'-P energy: -21.279
bonds (distance) P-C4' energy: -28.457
flat angles C4'-P-C4' energy: -30.630
flat angles P-C4'-P energy: -16.978
tors. eta vs tors. theta energy: -40.510
Dist. restrs. and SS energy: 8.359 (S_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: 11
Temperature: 1.200000
Total energy: -407.051266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.051266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.523189 (E_RNA)
where:
Base-Base interactions energy: -292.112
where: short stacking energy: -107.358
Base-Backbone interact. energy: -1.034
local terms energy: -121.378004
where:
bonds (distance) C4'-P energy: -28.241
bonds (distance) P-C4' energy: -25.911
flat angles C4'-P-C4' energy: -25.907
flat angles P-C4'-P energy: -13.281
tors. eta vs tors. theta energy: -28.038
Dist. restrs. and SS energy: 7.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 11
Temperature: 1.250000
Total energy: -504.368299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.368299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.105317 (E_RNA)
where:
Base-Base interactions energy: -354.216
where: short stacking energy: -139.092
Base-Backbone interact. energy: -0.214
local terms energy: -151.223522
where:
bonds (distance) C4'-P energy: -24.918
bonds (distance) P-C4' energy: -27.908
flat angles C4'-P-C4' energy: -28.539
flat angles P-C4'-P energy: -19.831
tors. eta vs tors. theta energy: -50.028
Dist. restrs. and SS energy: 0.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 11
Temperature: 1.300000
Total energy: -331.479436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.479436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.074524 (E_RNA)
where:
Base-Base interactions energy: -236.286
where: short stacking energy: -84.315
Base-Backbone interact. energy: 0.269
local terms energy: -102.590602
where:
bonds (distance) C4'-P energy: -22.628
bonds (distance) P-C4' energy: -25.977
flat angles C4'-P-C4' energy: -15.524
flat angles P-C4'-P energy: -17.918
tors. eta vs tors. theta energy: -20.544
Dist. restrs. and SS energy: 6.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 11
Temperature: 1.350000
Total energy: -486.602881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.602881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.275658 (E_RNA)
where:
Base-Base interactions energy: -356.431
where: short stacking energy: -135.933
Base-Backbone interact. energy: -0.666
local terms energy: -131.177798
where:
bonds (distance) C4'-P energy: -17.675
bonds (distance) P-C4' energy: -24.290
flat angles C4'-P-C4' energy: -27.004
flat angles P-C4'-P energy: -19.021
tors. eta vs tors. theta energy: -43.187
Dist. restrs. and SS energy: 1.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 12
Temperature: 0.900000
Total energy: -507.793368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.793368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.251202 (E_RNA)
where:
Base-Base interactions energy: -360.554
where: short stacking energy: -131.479
Base-Backbone interact. energy: 0.302
local terms energy: -147.998463
where:
bonds (distance) C4'-P energy: -28.876
bonds (distance) P-C4' energy: -29.934
flat angles C4'-P-C4' energy: -26.588
flat angles P-C4'-P energy: -25.712
tors. eta vs tors. theta energy: -36.888
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 12
Temperature: 0.950000
Total energy: -473.257450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.257450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.053564 (E_RNA)
where:
Base-Base interactions energy: -331.672
where: short stacking energy: -120.943
Base-Backbone interact. energy: -0.420
local terms energy: -143.961128
where:
bonds (distance) C4'-P energy: -28.013
bonds (distance) P-C4' energy: -29.276
flat angles C4'-P-C4' energy: -33.097
flat angles P-C4'-P energy: -21.348
tors. eta vs tors. theta energy: -32.228
Dist. restrs. and SS energy: 2.796 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 12
Temperature: 1.000000
Total energy: -547.772519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.772519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.070963 (E_RNA)
where:
Base-Base interactions energy: -390.849
where: short stacking energy: -156.012
Base-Backbone interact. energy: -0.007
local terms energy: -157.359775
where:
bonds (distance) C4'-P energy: -27.117
bonds (distance) P-C4' energy: -25.935
flat angles C4'-P-C4' energy: -32.427
flat angles P-C4'-P energy: -23.046
tors. eta vs tors. theta energy: -48.835
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 12
Temperature: 1.050000
Total energy: -454.518022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.518022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.767780 (E_RNA)
where:
Base-Base interactions energy: -329.748
where: short stacking energy: -126.472
Base-Backbone interact. energy: -1.778
local terms energy: -129.241733
where:
bonds (distance) C4'-P energy: -25.078
bonds (distance) P-C4' energy: -23.571
flat angles C4'-P-C4' energy: -29.976
flat angles P-C4'-P energy: -16.190
tors. eta vs tors. theta energy: -34.426
Dist. restrs. and SS energy: 6.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 12
Temperature: 1.100000
Total energy: -451.964250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.964250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.808042 (E_RNA)
where:
Base-Base interactions energy: -323.185
where: short stacking energy: -124.959
Base-Backbone interact. energy: -0.880
local terms energy: -134.742345
where:
bonds (distance) C4'-P energy: -23.718
bonds (distance) P-C4' energy: -26.420
flat angles C4'-P-C4' energy: -25.422
flat angles P-C4'-P energy: -22.310
tors. eta vs tors. theta energy: -36.872
Dist. restrs. and SS energy: 6.844 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 12
Temperature: 1.150000
Total energy: -434.827414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.827414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.836033 (E_RNA)
where:
Base-Base interactions energy: -323.568
where: short stacking energy: -116.554
Base-Backbone interact. energy: -1.165
local terms energy: -114.103408
where:
bonds (distance) C4'-P energy: -21.861
bonds (distance) P-C4' energy: -20.813
flat angles C4'-P-C4' energy: -22.618
flat angles P-C4'-P energy: -18.199
tors. eta vs tors. theta energy: -30.613
Dist. restrs. and SS energy: 4.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 12
Temperature: 1.200000
Total energy: -511.787449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.787449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.421138 (E_RNA)
where:
Base-Base interactions energy: -368.377
where: short stacking energy: -141.614
Base-Backbone interact. energy: -0.003
local terms energy: -144.041667
where:
bonds (distance) C4'-P energy: -26.885
bonds (distance) P-C4' energy: -24.312
flat angles C4'-P-C4' energy: -27.157
flat angles P-C4'-P energy: -22.119
tors. eta vs tors. theta energy: -43.569
Dist. restrs. and SS energy: 0.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 12
Temperature: 1.250000
Total energy: -430.571993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.571993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.696006 (E_RNA)
where:
Base-Base interactions energy: -315.230
where: short stacking energy: -119.585
Base-Backbone interact. energy: 0.040
local terms energy: -121.506488
where:
bonds (distance) C4'-P energy: -18.233
bonds (distance) P-C4' energy: -25.733
flat angles C4'-P-C4' energy: -23.045
flat angles P-C4'-P energy: -24.464
tors. eta vs tors. theta energy: -30.031
Dist. restrs. and SS energy: 6.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 12
Temperature: 1.300000
Total energy: -501.051298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.051298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.724042 (E_RNA)
where:
Base-Base interactions energy: -364.809
where: short stacking energy: -137.515
Base-Backbone interact. energy: 1.133
local terms energy: -138.048240
where:
bonds (distance) C4'-P energy: -19.196
bonds (distance) P-C4' energy: -26.395
flat angles C4'-P-C4' energy: -27.087
flat angles P-C4'-P energy: -19.003
tors. eta vs tors. theta energy: -46.368
Dist. restrs. and SS energy: 0.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 12
Temperature: 1.350000
Total energy: -369.661998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.661998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.856951 (E_RNA)
where:
Base-Base interactions energy: -269.718
where: short stacking energy: -93.251
Base-Backbone interact. energy: -0.969
local terms energy: -105.169056
where:
bonds (distance) C4'-P energy: -21.226
bonds (distance) P-C4' energy: -16.880
flat angles C4'-P-C4' energy: -22.360
flat angles P-C4'-P energy: -20.134
tors. eta vs tors. theta energy: -24.569
Dist. restrs. and SS energy: 6.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 13
Temperature: 0.900000
Total energy: -498.770171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.770171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.613411 (E_RNA)
where:
Base-Base interactions energy: -358.119
where: short stacking energy: -137.731
Base-Backbone interact. energy: -0.311
local terms energy: -141.182715
where:
bonds (distance) C4'-P energy: -26.146
bonds (distance) P-C4' energy: -25.436
flat angles C4'-P-C4' energy: -26.037
flat angles P-C4'-P energy: -21.167
tors. eta vs tors. theta energy: -42.396
Dist. restrs. and SS energy: 0.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 13
Temperature: 0.950000
Total energy: -559.790279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.790279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.128899 (E_RNA)
where:
Base-Base interactions energy: -397.831
where: short stacking energy: -157.532
Base-Backbone interact. energy: -0.000
local terms energy: -162.297003
where:
bonds (distance) C4'-P energy: -21.796
bonds (distance) P-C4' energy: -33.502
flat angles C4'-P-C4' energy: -34.724
flat angles P-C4'-P energy: -21.348
tors. eta vs tors. theta energy: -50.928
Dist. restrs. and SS energy: 0.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 13
Temperature: 1.000000
Total energy: -478.922407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.922407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.855729 (E_RNA)
where:
Base-Base interactions energy: -347.402
where: short stacking energy: -131.593
Base-Backbone interact. energy: -0.297
local terms energy: -134.156666
where:
bonds (distance) C4'-P energy: -21.667
bonds (distance) P-C4' energy: -30.238
flat angles C4'-P-C4' energy: -28.200
flat angles P-C4'-P energy: -19.536
tors. eta vs tors. theta energy: -34.516
Dist. restrs. and SS energy: 2.933 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 13
Temperature: 1.050000
Total energy: -474.206972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.206972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.159562 (E_RNA)
where:
Base-Base interactions energy: -336.027
where: short stacking energy: -128.281
Base-Backbone interact. energy: -0.688
local terms energy: -142.304330
where:
bonds (distance) C4'-P energy: -25.955
bonds (distance) P-C4' energy: -27.321
flat angles C4'-P-C4' energy: -30.433
flat angles P-C4'-P energy: -20.613
tors. eta vs tors. theta energy: -37.982
Dist. restrs. and SS energy: 2.953 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.860 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 13
Temperature: 1.100000
Total energy: -434.678450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.678450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.975354 (E_RNA)
where:
Base-Base interactions energy: -308.501
where: short stacking energy: -125.378
Base-Backbone interact. energy: -0.566
local terms energy: -131.183869
where:
bonds (distance) C4'-P energy: -27.851
bonds (distance) P-C4' energy: -30.892
flat angles C4'-P-C4' energy: -23.132
flat angles P-C4'-P energy: -16.357
tors. eta vs tors. theta energy: -32.951
Dist. restrs. and SS energy: 4.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.276 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 13
Temperature: 1.150000
Total energy: -519.450010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.450010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.638844 (E_RNA)
where:
Base-Base interactions energy: -387.158
where: short stacking energy: -146.917
Base-Backbone interact. energy: -0.040
local terms energy: -133.453838
where:
bonds (distance) C4'-P energy: -16.772
bonds (distance) P-C4' energy: -19.381
flat angles C4'-P-C4' energy: -27.787
flat angles P-C4'-P energy: -22.316
tors. eta vs tors. theta energy: -47.199
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.013 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 13
Temperature: 1.200000
Total energy: -420.371188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.371188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.030979 (E_RNA)
where:
Base-Base interactions energy: -303.392
where: short stacking energy: -102.939
Base-Backbone interact. energy: -0.481
local terms energy: -117.157926
where:
bonds (distance) C4'-P energy: -24.418
bonds (distance) P-C4' energy: -23.942
flat angles C4'-P-C4' energy: -25.185
flat angles P-C4'-P energy: -13.227
tors. eta vs tors. theta energy: -30.386
Dist. restrs. and SS energy: 0.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 13
Temperature: 1.250000
Total energy: -503.725484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.725484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.379152 (E_RNA)
where:
Base-Base interactions energy: -370.147
where: short stacking energy: -144.362
Base-Backbone interact. energy: -0.014
local terms energy: -135.325520
where:
bonds (distance) C4'-P energy: -22.641
bonds (distance) P-C4' energy: -17.117
flat angles C4'-P-C4' energy: -27.173
flat angles P-C4'-P energy: -22.739
tors. eta vs tors. theta energy: -45.655
Dist. restrs. and SS energy: 0.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.107 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 13
Temperature: 1.300000
Total energy: -416.140150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.140150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.555854 (E_RNA)
where:
Base-Base interactions energy: -303.213
where: short stacking energy: -115.519
Base-Backbone interact. energy: -2.148
local terms energy: -118.194546
where:
bonds (distance) C4'-P energy: -21.171
bonds (distance) P-C4' energy: -30.194
flat angles C4'-P-C4' energy: -14.951
flat angles P-C4'-P energy: -18.368
tors. eta vs tors. theta energy: -33.511
Dist. restrs. and SS energy: 7.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 13
Temperature: 1.350000
Total energy: -372.287676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.287676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.660394 (E_RNA)
where:
Base-Base interactions energy: -272.538
where: short stacking energy: -104.806
Base-Backbone interact. energy: -0.589
local terms energy: -108.533868
where:
bonds (distance) C4'-P energy: -20.528
bonds (distance) P-C4' energy: -20.977
flat angles C4'-P-C4' energy: -16.990
flat angles P-C4'-P energy: -23.032
tors. eta vs tors. theta energy: -27.008
Dist. restrs. and SS energy: 9.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 14
Temperature: 0.900000
Total energy: -553.592402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.592402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.663328 (E_RNA)
where:
Base-Base interactions energy: -396.022
where: short stacking energy: -160.148
Base-Backbone interact. energy: -0.007
local terms energy: -158.455660
where:
bonds (distance) C4'-P energy: -24.861
bonds (distance) P-C4' energy: -27.846
flat angles C4'-P-C4' energy: -35.072
flat angles P-C4'-P energy: -23.409
tors. eta vs tors. theta energy: -47.267
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.821 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 14
Temperature: 0.950000
Total energy: -506.150162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.150162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.715610 (E_RNA)
where:
Base-Base interactions energy: -374.857
where: short stacking energy: -146.943
Base-Backbone interact. energy: -0.132
local terms energy: -133.409471
where:
bonds (distance) C4'-P energy: -27.659
bonds (distance) P-C4' energy: -21.333
flat angles C4'-P-C4' energy: -24.670
flat angles P-C4'-P energy: -16.698
tors. eta vs tors. theta energy: -43.050
Dist. restrs. and SS energy: 0.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.683 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 14
Temperature: 1.000000
Total energy: -491.202164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.202164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.886411 (E_RNA)
where:
Base-Base interactions energy: -353.577
where: short stacking energy: -135.611
Base-Backbone interact. energy: -0.190
local terms energy: -141.119390
where:
bonds (distance) C4'-P energy: -26.394
bonds (distance) P-C4' energy: -28.828
flat angles C4'-P-C4' energy: -27.631
flat angles P-C4'-P energy: -19.402
tors. eta vs tors. theta energy: -38.864
Dist. restrs. and SS energy: 3.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 14
Temperature: 1.050000
Total energy: -461.372340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.372340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.699727 (E_RNA)
where:
Base-Base interactions energy: -330.560
where: short stacking energy: -123.395
Base-Backbone interact. energy: -0.480
local terms energy: -135.659429
where:
bonds (distance) C4'-P energy: -27.845
bonds (distance) P-C4' energy: -28.984
flat angles C4'-P-C4' energy: -26.412
flat angles P-C4'-P energy: -19.113
tors. eta vs tors. theta energy: -33.306
Dist. restrs. and SS energy: 5.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 14
Temperature: 1.100000
Total energy: -529.618485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.618485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.173355 (E_RNA)
where:
Base-Base interactions energy: -372.008
where: short stacking energy: -150.283
Base-Backbone interact. energy: -0.172
local terms energy: -158.496230
where:
bonds (distance) C4'-P energy: -26.223
bonds (distance) P-C4' energy: -31.001
flat angles C4'-P-C4' energy: -32.741
flat angles P-C4'-P energy: -22.226
tors. eta vs tors. theta energy: -46.304
Dist. restrs. and SS energy: 0.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 14
Temperature: 1.150000
Total energy: -425.818452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.818452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.538525 (E_RNA)
where:
Base-Base interactions energy: -305.191
where: short stacking energy: -109.877
Base-Backbone interact. energy: 0.159
local terms energy: -124.506331
where:
bonds (distance) C4'-P energy: -25.263
bonds (distance) P-C4' energy: -29.073
flat angles C4'-P-C4' energy: -22.866
flat angles P-C4'-P energy: -16.386
tors. eta vs tors. theta energy: -30.919
Dist. restrs. and SS energy: 3.720 (S_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: 14
Temperature: 1.200000
Total energy: -512.103002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.103002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.475543 (E_RNA)
where:
Base-Base interactions energy: -371.727
where: short stacking energy: -146.555
Base-Backbone interact. energy: -0.005
local terms energy: -142.781413
where:
bonds (distance) C4'-P energy: -22.332
bonds (distance) P-C4' energy: -25.486
flat angles C4'-P-C4' energy: -28.921
flat angles P-C4'-P energy: -19.977
tors. eta vs tors. theta energy: -46.066
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.038 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 14
Temperature: 1.250000
Total energy: -440.814473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.814473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.918005 (E_RNA)
where:
Base-Base interactions energy: -311.284
where: short stacking energy: -120.415
Base-Backbone interact. energy: -0.089
local terms energy: -135.545222
where:
bonds (distance) C4'-P energy: -29.459
bonds (distance) P-C4' energy: -24.556
flat angles C4'-P-C4' energy: -28.842
flat angles P-C4'-P energy: -19.454
tors. eta vs tors. theta energy: -33.233
Dist. restrs. and SS energy: 6.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 14
Temperature: 1.300000
Total energy: -409.389883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.389883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.685568 (E_RNA)
where:
Base-Base interactions energy: -301.429
where: short stacking energy: -112.892
Base-Backbone interact. energy: -0.921
local terms energy: -117.335565
where:
bonds (distance) C4'-P energy: -19.424
bonds (distance) P-C4' energy: -27.627
flat angles C4'-P-C4' energy: -24.005
flat angles P-C4'-P energy: -17.425
tors. eta vs tors. theta energy: -28.854
Dist. restrs. and SS energy: 10.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 14
Temperature: 1.350000
Total energy: -376.089831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.089831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.505093 (E_RNA)
where:
Base-Base interactions energy: -271.394
where: short stacking energy: -99.129
Base-Backbone interact. energy: -0.895
local terms energy: -114.216111
where:
bonds (distance) C4'-P energy: -19.847
bonds (distance) P-C4' energy: -26.693
flat angles C4'-P-C4' energy: -26.594
flat angles P-C4'-P energy: -11.866
tors. eta vs tors. theta energy: -29.216
Dist. restrs. and SS energy: 10.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 15
Temperature: 0.900000
Total energy: -563.847675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.847675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.026209 (E_RNA)
where:
Base-Base interactions energy: -397.980
where: short stacking energy: -160.152
Base-Backbone interact. energy: -0.005
local terms energy: -166.427258
where:
bonds (distance) C4'-P energy: -30.400
bonds (distance) P-C4' energy: -31.173
flat angles C4'-P-C4' energy: -32.320
flat angles P-C4'-P energy: -25.046
tors. eta vs tors. theta energy: -47.487
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 15
Temperature: 0.950000
Total energy: -519.288875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.288875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.882664 (E_RNA)
where:
Base-Base interactions energy: -379.032
where: short stacking energy: -146.056
Base-Backbone interact. energy: -0.049
local terms energy: -141.193516
where:
bonds (distance) C4'-P energy: -25.216
bonds (distance) P-C4' energy: -25.192
flat angles C4'-P-C4' energy: -23.278
flat angles P-C4'-P energy: -20.600
tors. eta vs tors. theta energy: -46.907
Dist. restrs. and SS energy: 0.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 15
Temperature: 1.000000
Total energy: -488.536304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.536304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.732605 (E_RNA)
where:
Base-Base interactions energy: -355.822
where: short stacking energy: -128.997
Base-Backbone interact. energy: -0.565
local terms energy: -135.345600
where:
bonds (distance) C4'-P energy: -23.114
bonds (distance) P-C4' energy: -27.026
flat angles C4'-P-C4' energy: -28.032
flat angles P-C4'-P energy: -19.580
tors. eta vs tors. theta energy: -37.593
Dist. restrs. and SS energy: 3.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 15
Temperature: 1.050000
Total energy: -538.180811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.180811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.454913 (E_RNA)
where:
Base-Base interactions energy: -382.845
where: short stacking energy: -151.446
Base-Backbone interact. energy: -0.002
local terms energy: -155.607950
where:
bonds (distance) C4'-P energy: -26.475
bonds (distance) P-C4' energy: -27.902
flat angles C4'-P-C4' energy: -31.761
flat angles P-C4'-P energy: -25.408
tors. eta vs tors. theta energy: -44.062
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 15
Temperature: 1.100000
Total energy: -466.645744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.645744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.733492 (E_RNA)
where:
Base-Base interactions energy: -334.863
where: short stacking energy: -129.064
Base-Backbone interact. energy: -1.635
local terms energy: -134.235597
where:
bonds (distance) C4'-P energy: -26.782
bonds (distance) P-C4' energy: -26.233
flat angles C4'-P-C4' energy: -25.563
flat angles P-C4'-P energy: -19.562
tors. eta vs tors. theta energy: -36.095
Dist. restrs. and SS energy: 4.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 15
Temperature: 1.150000
Total energy: -513.176782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.176782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.937174 (E_RNA)
where:
Base-Base interactions energy: -366.389
where: short stacking energy: -145.235
Base-Backbone interact. energy: 0.153
local terms energy: -147.700646
where:
bonds (distance) C4'-P energy: -21.088
bonds (distance) P-C4' energy: -31.193
flat angles C4'-P-C4' energy: -30.530
flat angles P-C4'-P energy: -18.409
tors. eta vs tors. theta energy: -46.480
Dist. restrs. and SS energy: 0.760 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 15
Temperature: 1.200000
Total energy: -412.572851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.572851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.185516 (E_RNA)
where:
Base-Base interactions energy: -298.714
where: short stacking energy: -110.821
Base-Backbone interact. energy: -0.570
local terms energy: -116.901104
where:
bonds (distance) C4'-P energy: -26.540
bonds (distance) P-C4' energy: -32.894
flat angles C4'-P-C4' energy: -20.209
flat angles P-C4'-P energy: -6.731
tors. eta vs tors. theta energy: -30.528
Dist. restrs. and SS energy: 3.613 (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: 8
=====================================
Write number: 15
Temperature: 1.250000
Total energy: -469.290037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.290037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.515766 (E_RNA)
where:
Base-Base interactions energy: -340.619
where: short stacking energy: -124.267
Base-Backbone interact. energy: -0.278
local terms energy: -131.618701
where:
bonds (distance) C4'-P energy: -21.354
bonds (distance) P-C4' energy: -29.063
flat angles C4'-P-C4' energy: -22.453
flat angles P-C4'-P energy: -19.967
tors. eta vs tors. theta energy: -38.782
Dist. restrs. and SS energy: 3.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 15
Temperature: 1.300000
Total energy: -421.195243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.195243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.336782 (E_RNA)
where:
Base-Base interactions energy: -300.569
where: short stacking energy: -114.756
Base-Backbone interact. energy: -0.598
local terms energy: -128.169314
where:
bonds (distance) C4'-P energy: -21.495
bonds (distance) P-C4' energy: -23.097
flat angles C4'-P-C4' energy: -28.438
flat angles P-C4'-P energy: -21.007
tors. eta vs tors. theta energy: -34.133
Dist. restrs. and SS energy: 8.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 15
Temperature: 1.350000
Total energy: -402.543090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.543090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.547183 (E_RNA)
where:
Base-Base interactions energy: -294.802
where: short stacking energy: -112.261
Base-Backbone interact. energy: -0.079
local terms energy: -114.666652
where:
bonds (distance) C4'-P energy: -21.306
bonds (distance) P-C4' energy: -25.472
flat angles C4'-P-C4' energy: -23.369
flat angles P-C4'-P energy: -12.625
tors. eta vs tors. theta energy: -31.893
Dist. restrs. and SS energy: 7.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 16
Temperature: 0.900000
Total energy: -561.610187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.610187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.764004 (E_RNA)
where:
Base-Base interactions energy: -406.534
where: short stacking energy: -156.622
Base-Backbone interact. energy: -0.010
local terms energy: -155.896413
where:
bonds (distance) C4'-P energy: -28.422
bonds (distance) P-C4' energy: -22.626
flat angles C4'-P-C4' energy: -34.511
flat angles P-C4'-P energy: -22.009
tors. eta vs tors. theta energy: -48.328
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.676 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 16
Temperature: 0.950000
Total energy: -535.747500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.747500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.924958 (E_RNA)
where:
Base-Base interactions energy: -377.907
where: short stacking energy: -149.922
Base-Backbone interact. energy: -0.003
local terms energy: -161.435460
where:
bonds (distance) C4'-P energy: -26.161
bonds (distance) P-C4' energy: -33.476
flat angles C4'-P-C4' energy: -33.811
flat angles P-C4'-P energy: -24.214
tors. eta vs tors. theta energy: -43.773
Dist. restrs. and SS energy: 3.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 16
Temperature: 1.000000
Total energy: -541.199335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.199335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.569286 (E_RNA)
where:
Base-Base interactions energy: -390.804
where: short stacking energy: -153.402
Base-Backbone interact. energy: -0.004
local terms energy: -150.792741
where:
bonds (distance) C4'-P energy: -27.527
bonds (distance) P-C4' energy: -23.404
flat angles C4'-P-C4' energy: -31.507
flat angles P-C4'-P energy: -19.361
tors. eta vs tors. theta energy: -48.994
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 16
Temperature: 1.050000
Total energy: -485.665282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.665282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.038295 (E_RNA)
where:
Base-Base interactions energy: -337.866
where: short stacking energy: -132.506
Base-Backbone interact. energy: -0.320
local terms energy: -151.852323
where:
bonds (distance) C4'-P energy: -31.944
bonds (distance) P-C4' energy: -29.254
flat angles C4'-P-C4' energy: -30.103
flat angles P-C4'-P energy: -21.909
tors. eta vs tors. theta energy: -38.643
Dist. restrs. and SS energy: 4.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 16
Temperature: 1.100000
Total energy: -533.693811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.693811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.144547 (E_RNA)
where:
Base-Base interactions energy: -388.401
where: short stacking energy: -151.131
Base-Backbone interact. energy: -0.170
local terms energy: -145.573564
where:
bonds (distance) C4'-P energy: -25.457
bonds (distance) P-C4' energy: -26.867
flat angles C4'-P-C4' energy: -30.757
flat angles P-C4'-P energy: -18.243
tors. eta vs tors. theta energy: -44.249
Dist. restrs. and SS energy: 0.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 16
Temperature: 1.150000
Total energy: -453.510942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.510942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.555615 (E_RNA)
where:
Base-Base interactions energy: -327.410
where: short stacking energy: -119.060
Base-Backbone interact. energy: -1.494
local terms energy: -126.652001
where:
bonds (distance) C4'-P energy: -25.311
bonds (distance) P-C4' energy: -27.008
flat angles C4'-P-C4' energy: -20.327
flat angles P-C4'-P energy: -22.504
tors. eta vs tors. theta energy: -31.503
Dist. restrs. and SS energy: 2.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 16
Temperature: 1.200000
Total energy: -480.725947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.725947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.462622 (E_RNA)
where:
Base-Base interactions energy: -351.628
where: short stacking energy: -131.065
Base-Backbone interact. energy: -0.420
local terms energy: -133.415117
where:
bonds (distance) C4'-P energy: -20.253
bonds (distance) P-C4' energy: -23.418
flat angles C4'-P-C4' energy: -28.381
flat angles P-C4'-P energy: -25.230
tors. eta vs tors. theta energy: -36.133
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: 8, replica: 3
=====================================
Write number: 16
Temperature: 1.250000
Total energy: -393.848640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.848640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.815900 (E_RNA)
where:
Base-Base interactions energy: -285.180
where: short stacking energy: -99.874
Base-Backbone interact. energy: -0.790
local terms energy: -114.846467
where:
bonds (distance) C4'-P energy: -26.508
bonds (distance) P-C4' energy: -21.515
flat angles C4'-P-C4' energy: -26.856
flat angles P-C4'-P energy: -11.081
tors. eta vs tors. theta energy: -28.886
Dist. restrs. and SS energy: 6.967 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 16
Temperature: 1.300000
Total energy: -418.870400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.870400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.671469 (E_RNA)
where:
Base-Base interactions energy: -305.023
where: short stacking energy: -112.846
Base-Backbone interact. energy: 1.261
local terms energy: -122.910122
where:
bonds (distance) C4'-P energy: -30.759
bonds (distance) P-C4' energy: -22.652
flat angles C4'-P-C4' energy: -18.500
flat angles P-C4'-P energy: -21.015
tors. eta vs tors. theta energy: -29.983
Dist. restrs. and SS energy: 7.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 16
Temperature: 1.350000
Total energy: -386.230755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.230755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.411066 (E_RNA)
where:
Base-Base interactions energy: -281.651
where: short stacking energy: -100.926
Base-Backbone interact. energy: -0.121
local terms energy: -113.638810
where:
bonds (distance) C4'-P energy: -22.276
bonds (distance) P-C4' energy: -23.187
flat angles C4'-P-C4' energy: -25.284
flat angles P-C4'-P energy: -14.299
tors. eta vs tors. theta energy: -28.592
Dist. restrs. and SS energy: 9.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 17
Temperature: 0.900000
Total energy: -569.658846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.658846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.777749 (E_RNA)
where:
Base-Base interactions energy: -407.104
where: short stacking energy: -156.086
Base-Backbone interact. energy: -0.001
local terms energy: -162.672143
where:
bonds (distance) C4'-P energy: -28.399
bonds (distance) P-C4' energy: -28.347
flat angles C4'-P-C4' energy: -33.532
flat angles P-C4'-P energy: -25.709
tors. eta vs tors. theta energy: -46.685
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 17
Temperature: 0.950000
Total energy: -556.820522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.820522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.981685 (E_RNA)
where:
Base-Base interactions energy: -395.030
where: short stacking energy: -153.856
Base-Backbone interact. energy: -0.019
local terms energy: -166.013694
where:
bonds (distance) C4'-P energy: -29.936
bonds (distance) P-C4' energy: -30.015
flat angles C4'-P-C4' energy: -32.563
flat angles P-C4'-P energy: -24.942
tors. eta vs tors. theta energy: -48.559
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.081 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 17
Temperature: 1.000000
Total energy: -525.509132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.509132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.825482 (E_RNA)
where:
Base-Base interactions energy: -376.139
where: short stacking energy: -147.707
Base-Backbone interact. energy: -0.133
local terms energy: -150.589413
where:
bonds (distance) C4'-P energy: -25.782
bonds (distance) P-C4' energy: -28.445
flat angles C4'-P-C4' energy: -28.059
flat angles P-C4'-P energy: -22.450
tors. eta vs tors. theta energy: -45.853
Dist. restrs. and SS energy: 1.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 17
Temperature: 1.050000
Total energy: -527.268977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.268977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.517479 (E_RNA)
where:
Base-Base interactions energy: -385.399
where: short stacking energy: -149.663
Base-Backbone interact. energy: -0.366
local terms energy: -142.719199
where:
bonds (distance) C4'-P energy: -22.495
bonds (distance) P-C4' energy: -23.132
flat angles C4'-P-C4' energy: -26.694
flat angles P-C4'-P energy: -22.771
tors. eta vs tors. theta energy: -47.626
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.966 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 17
Temperature: 1.100000
Total energy: -466.810543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.810543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.674934 (E_RNA)
where:
Base-Base interactions energy: -326.024
where: short stacking energy: -118.999
Base-Backbone interact. energy: -0.456
local terms energy: -143.195260
where:
bonds (distance) C4'-P energy: -26.628
bonds (distance) P-C4' energy: -30.768
flat angles C4'-P-C4' energy: -26.289
flat angles P-C4'-P energy: -20.751
tors. eta vs tors. theta energy: -38.759
Dist. restrs. and SS energy: 2.864 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 17
Temperature: 1.150000
Total energy: -492.134860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.134860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.788210 (E_RNA)
where:
Base-Base interactions energy: -347.268
where: short stacking energy: -140.700
Base-Backbone interact. energy: -0.546
local terms energy: -154.973447
where:
bonds (distance) C4'-P energy: -30.484
bonds (distance) P-C4' energy: -30.343
flat angles C4'-P-C4' energy: -34.390
flat angles P-C4'-P energy: -17.976
tors. eta vs tors. theta energy: -41.781
Dist. restrs. and SS energy: 10.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 17
Temperature: 1.200000
Total energy: -454.553967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.553967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.240181 (E_RNA)
where:
Base-Base interactions energy: -331.138
where: short stacking energy: -121.633
Base-Backbone interact. energy: -0.848
local terms energy: -127.253912
where:
bonds (distance) C4'-P energy: -23.420
bonds (distance) P-C4' energy: -20.315
flat angles C4'-P-C4' energy: -22.273
flat angles P-C4'-P energy: -24.639
tors. eta vs tors. theta energy: -36.606
Dist. restrs. and SS energy: 4.686 (S_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: 17
Temperature: 1.250000
Total energy: -404.168060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.168060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.287705 (E_RNA)
where:
Base-Base interactions energy: -299.796
where: short stacking energy: -120.183
Base-Backbone interact. energy: -0.930
local terms energy: -111.562137
where:
bonds (distance) C4'-P energy: -24.095
bonds (distance) P-C4' energy: -17.495
flat angles C4'-P-C4' energy: -21.517
flat angles P-C4'-P energy: -11.734
tors. eta vs tors. theta energy: -36.721
Dist. restrs. and SS energy: 8.120 (S_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: 17
Temperature: 1.300000
Total energy: -395.539531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.539531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.214403 (E_RNA)
where:
Base-Base interactions energy: -292.492
where: short stacking energy: -104.516
Base-Backbone interact. energy: -0.797
local terms energy: -109.925436
where:
bonds (distance) C4'-P energy: -11.585
bonds (distance) P-C4' energy: -25.448
flat angles C4'-P-C4' energy: -23.829
flat angles P-C4'-P energy: -17.389
tors. eta vs tors. theta energy: -31.675
Dist. restrs. and SS energy: 7.675 (S_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: 17
Temperature: 1.350000
Total energy: -396.260977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.260977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.143040 (E_RNA)
where:
Base-Base interactions energy: -286.930
where: short stacking energy: -104.571
Base-Backbone interact. energy: -1.097
local terms energy: -117.406780
where:
bonds (distance) C4'-P energy: -18.948
bonds (distance) P-C4' energy: -23.291
flat angles C4'-P-C4' energy: -22.914
flat angles P-C4'-P energy: -20.560
tors. eta vs tors. theta energy: -31.694
Dist. restrs. and SS energy: 7.882 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.290 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 18
Temperature: 0.900000
Total energy: -573.079485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.079485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.329120 (E_RNA)
where:
Base-Base interactions energy: -399.224
where: short stacking energy: -162.498
Base-Backbone interact. energy: -0.011
local terms energy: -174.094287
where:
bonds (distance) C4'-P energy: -32.266
bonds (distance) P-C4' energy: -32.069
flat angles C4'-P-C4' energy: -34.250
flat angles P-C4'-P energy: -25.402
tors. eta vs tors. theta energy: -50.107
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 18
Temperature: 0.950000
Total energy: -550.997124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.997124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.139108 (E_RNA)
where:
Base-Base interactions energy: -390.891
where: short stacking energy: -154.310
Base-Backbone interact. energy: -0.003
local terms energy: -160.244425
where:
bonds (distance) C4'-P energy: -26.538
bonds (distance) P-C4' energy: -25.659
flat angles C4'-P-C4' energy: -35.235
flat angles P-C4'-P energy: -27.087
tors. eta vs tors. theta energy: -45.726
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 18
Temperature: 1.000000
Total energy: -542.721774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.721774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.805217 (E_RNA)
where:
Base-Base interactions energy: -385.721
where: short stacking energy: -157.127
Base-Backbone interact. energy: -0.303
local terms energy: -159.507379
where:
bonds (distance) C4'-P energy: -26.258
bonds (distance) P-C4' energy: -29.766
flat angles C4'-P-C4' energy: -33.612
flat angles P-C4'-P energy: -22.229
tors. eta vs tors. theta energy: -47.642
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.726 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 18
Temperature: 1.050000
Total energy: -522.616847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.616847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.732067 (E_RNA)
where:
Base-Base interactions energy: -380.254
where: short stacking energy: -146.503
Base-Backbone interact. energy: -0.011
local terms energy: -144.467211
where:
bonds (distance) C4'-P energy: -22.538
bonds (distance) P-C4' energy: -29.777
flat angles C4'-P-C4' energy: -26.199
flat angles P-C4'-P energy: -22.221
tors. eta vs tors. theta energy: -43.733
Dist. restrs. and SS energy: 2.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 18
Temperature: 1.100000
Total energy: -511.287475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.287475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.008980 (E_RNA)
where:
Base-Base interactions energy: -365.528
where: short stacking energy: -138.497
Base-Backbone interact. energy: -0.040
local terms energy: -146.441072
where:
bonds (distance) C4'-P energy: -27.257
bonds (distance) P-C4' energy: -23.846
flat angles C4'-P-C4' energy: -31.485
flat angles P-C4'-P energy: -20.542
tors. eta vs tors. theta energy: -43.312
Dist. restrs. and SS energy: 0.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 18
Temperature: 1.150000
Total energy: -453.572763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.572763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.686215 (E_RNA)
where:
Base-Base interactions energy: -332.708
where: short stacking energy: -125.629
Base-Backbone interact. energy: -0.090
local terms energy: -122.887542
where:
bonds (distance) C4'-P energy: -18.537
bonds (distance) P-C4' energy: -23.058
flat angles C4'-P-C4' energy: -25.527
flat angles P-C4'-P energy: -19.733
tors. eta vs tors. theta energy: -36.033
Dist. restrs. and SS energy: 2.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 18
Temperature: 1.200000
Total energy: -448.811859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.811859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.942491 (E_RNA)
where:
Base-Base interactions energy: -334.606
where: short stacking energy: -125.998
Base-Backbone interact. energy: -0.663
local terms energy: -115.673510
where:
bonds (distance) C4'-P energy: -17.181
bonds (distance) P-C4' energy: -25.964
flat angles C4'-P-C4' energy: -16.549
flat angles P-C4'-P energy: -17.117
tors. eta vs tors. theta energy: -38.862
Dist. restrs. and SS energy: 2.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 18
Temperature: 1.250000
Total energy: -360.117465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.117465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.959252 (E_RNA)
where:
Base-Base interactions energy: -252.928
where: short stacking energy: -101.561
Base-Backbone interact. energy: -0.090
local terms energy: -115.941806
where:
bonds (distance) C4'-P energy: -15.818
bonds (distance) P-C4' energy: -20.420
flat angles C4'-P-C4' energy: -32.471
flat angles P-C4'-P energy: -21.813
tors. eta vs tors. theta energy: -25.420
Dist. restrs. and SS energy: 8.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 18
Temperature: 1.300000
Total energy: -412.744999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.744999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.306043 (E_RNA)
where:
Base-Base interactions energy: -300.279
where: short stacking energy: -114.054
Base-Backbone interact. energy: -0.991
local terms energy: -121.077588
where:
bonds (distance) C4'-P energy: -28.201
bonds (distance) P-C4' energy: -24.037
flat angles C4'-P-C4' energy: -23.614
flat angles P-C4'-P energy: -16.718
tors. eta vs tors. theta energy: -28.507
Dist. restrs. and SS energy: 8.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.042 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 18
Temperature: 1.350000
Total energy: -395.140194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.140194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.631687 (E_RNA)
where:
Base-Base interactions energy: -287.101
where: short stacking energy: -109.644
Base-Backbone interact. energy: -0.402
local terms energy: -116.127885
where:
bonds (distance) C4'-P energy: -21.419
bonds (distance) P-C4' energy: -17.626
flat angles C4'-P-C4' energy: -28.896
flat angles P-C4'-P energy: -16.278
tors. eta vs tors. theta energy: -31.909
Dist. restrs. and SS energy: 8.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 19
Temperature: 0.900000
Total energy: -571.219547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.219547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.436492 (E_RNA)
where:
Base-Base interactions energy: -403.153
where: short stacking energy: -160.924
Base-Backbone interact. energy: -0.000
local terms energy: -168.282666
where:
bonds (distance) C4'-P energy: -29.025
bonds (distance) P-C4' energy: -31.063
flat angles C4'-P-C4' energy: -33.609
flat angles P-C4'-P energy: -25.020
tors. eta vs tors. theta energy: -49.567
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 19
Temperature: 0.950000
Total energy: -553.020816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.020816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.530720 (E_RNA)
where:
Base-Base interactions energy: -395.035
where: short stacking energy: -156.614
Base-Backbone interact. energy: -0.009
local terms energy: -158.486037
where:
bonds (distance) C4'-P energy: -29.490
bonds (distance) P-C4' energy: -31.448
flat angles C4'-P-C4' energy: -30.910
flat angles P-C4'-P energy: -20.747
tors. eta vs tors. theta energy: -45.891
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: 3, replica: 6
=====================================
Write number: 19
Temperature: 1.000000
Total energy: -557.142833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.142833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.311450 (E_RNA)
where:
Base-Base interactions energy: -392.368
where: short stacking energy: -151.275
Base-Backbone interact. energy: -0.296
local terms energy: -169.322483
where:
bonds (distance) C4'-P energy: -28.035
bonds (distance) P-C4' energy: -32.026
flat angles C4'-P-C4' energy: -35.530
flat angles P-C4'-P energy: -24.031
tors. eta vs tors. theta energy: -49.701
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.674 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 19
Temperature: 1.050000
Total energy: -525.760669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.760669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.895382 (E_RNA)
where:
Base-Base interactions energy: -379.665
where: short stacking energy: -143.469
Base-Backbone interact. energy: -0.307
local terms energy: -145.922917
where:
bonds (distance) C4'-P energy: -20.758
bonds (distance) P-C4' energy: -24.768
flat angles C4'-P-C4' energy: -36.605
flat angles P-C4'-P energy: -18.313
tors. eta vs tors. theta energy: -45.480
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 19
Temperature: 1.100000
Total energy: -509.712525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.712525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.293280 (E_RNA)
where:
Base-Base interactions energy: -370.897
where: short stacking energy: -145.208
Base-Backbone interact. energy: -0.095
local terms energy: -140.927973
where:
bonds (distance) C4'-P energy: -22.181
bonds (distance) P-C4' energy: -25.791
flat angles C4'-P-C4' energy: -26.617
flat angles P-C4'-P energy: -23.940
tors. eta vs tors. theta energy: -42.399
Dist. restrs. and SS energy: 0.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.626 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 19
Temperature: 1.150000
Total energy: -482.785505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.785505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.258626 (E_RNA)
where:
Base-Base interactions energy: -355.077
where: short stacking energy: -137.316
Base-Backbone interact. energy: -0.162
local terms energy: -131.019096
where:
bonds (distance) C4'-P energy: -25.613
bonds (distance) P-C4' energy: -23.260
flat angles C4'-P-C4' energy: -18.981
flat angles P-C4'-P energy: -24.498
tors. eta vs tors. theta energy: -38.667
Dist. restrs. and SS energy: 3.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 19
Temperature: 1.200000
Total energy: -448.158226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.158226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.539909 (E_RNA)
where:
Base-Base interactions energy: -324.224
where: short stacking energy: -123.186
Base-Backbone interact. energy: -0.229
local terms energy: -125.087012
where:
bonds (distance) C4'-P energy: -21.983
bonds (distance) P-C4' energy: -21.879
flat angles C4'-P-C4' energy: -21.386
flat angles P-C4'-P energy: -22.585
tors. eta vs tors. theta energy: -37.253
Dist. restrs. and SS energy: 1.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 19
Temperature: 1.250000
Total energy: -432.938393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.938393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.191682 (E_RNA)
where:
Base-Base interactions energy: -314.613
where: short stacking energy: -113.489
Base-Backbone interact. energy: 2.364
local terms energy: -127.641642
where:
bonds (distance) C4'-P energy: -21.354
bonds (distance) P-C4' energy: -31.869
flat angles C4'-P-C4' energy: -20.383
flat angles P-C4'-P energy: -19.350
tors. eta vs tors. theta energy: -34.686
Dist. restrs. and SS energy: 5.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.699 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 19
Temperature: 1.300000
Total energy: -352.073770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.073770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.090892 (E_RNA)
where:
Base-Base interactions energy: -255.368
where: short stacking energy: -89.989
Base-Backbone interact. energy: 0.059
local terms energy: -99.781389
where:
bonds (distance) C4'-P energy: -12.409
bonds (distance) P-C4' energy: -25.318
flat angles C4'-P-C4' energy: -20.637
flat angles P-C4'-P energy: -13.843
tors. eta vs tors. theta energy: -27.574
Dist. restrs. and SS energy: 3.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 19
Temperature: 1.350000
Total energy: -384.254900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.254900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.564527 (E_RNA)
where:
Base-Base interactions energy: -293.651
where: short stacking energy: -104.157
Base-Backbone interact. energy: -0.709
local terms energy: -95.204339
where:
bonds (distance) C4'-P energy: -19.093
bonds (distance) P-C4' energy: -11.915
flat angles C4'-P-C4' energy: -20.172
flat angles P-C4'-P energy: -14.958
tors. eta vs tors. theta energy: -29.067
Dist. restrs. and SS energy: 5.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 20
Temperature: 0.900000
Total energy: -561.115692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.115692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.292773 (E_RNA)
where:
Base-Base interactions energy: -406.299
where: short stacking energy: -163.349
Base-Backbone interact. energy: -0.067
local terms energy: -154.926775
where:
bonds (distance) C4'-P energy: -27.673
bonds (distance) P-C4' energy: -24.589
flat angles C4'-P-C4' energy: -31.709
flat angles P-C4'-P energy: -25.326
tors. eta vs tors. theta energy: -45.629
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: 20
Temperature: 0.950000
Total energy: -553.460308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.460308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.491029 (E_RNA)
where:
Base-Base interactions energy: -385.169
where: short stacking energy: -148.999
Base-Backbone interact. energy: -0.238
local terms energy: -168.083585
where:
bonds (distance) C4'-P energy: -33.442
bonds (distance) P-C4' energy: -30.467
flat angles C4'-P-C4' energy: -31.270
flat angles P-C4'-P energy: -26.486
tors. eta vs tors. theta energy: -46.418
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: 3, replica: 8
=====================================
Write number: 20
Temperature: 1.000000
Total energy: -548.890626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.890626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.522788 (E_RNA)
where:
Base-Base interactions energy: -387.542
where: short stacking energy: -145.516
Base-Backbone interact. energy: -0.007
local terms energy: -161.973627
where:
bonds (distance) C4'-P energy: -29.200
bonds (distance) P-C4' energy: -29.364
flat angles C4'-P-C4' energy: -33.989
flat angles P-C4'-P energy: -26.168
tors. eta vs tors. theta energy: -43.254
Dist. restrs. and SS energy: 0.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 20
Temperature: 1.050000
Total energy: -542.603749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.603749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.724800 (E_RNA)
where:
Base-Base interactions energy: -385.227
where: short stacking energy: -154.331
Base-Backbone interact. energy: -0.003
local terms energy: -157.933057
where:
bonds (distance) C4'-P energy: -28.802
bonds (distance) P-C4' energy: -25.598
flat angles C4'-P-C4' energy: -31.276
flat angles P-C4'-P energy: -22.217
tors. eta vs tors. theta energy: -50.039
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 20
Temperature: 1.100000
Total energy: -493.301743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.301743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.973315 (E_RNA)
where:
Base-Base interactions energy: -347.476
where: short stacking energy: -132.295
Base-Backbone interact. energy: -0.436
local terms energy: -146.061249
where:
bonds (distance) C4'-P energy: -21.825
bonds (distance) P-C4' energy: -28.698
flat angles C4'-P-C4' energy: -27.607
flat angles P-C4'-P energy: -25.972
tors. eta vs tors. theta energy: -41.959
Dist. restrs. and SS energy: 0.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 20
Temperature: 1.150000
Total energy: -495.900460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.900460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.369254 (E_RNA)
where:
Base-Base interactions energy: -365.842
where: short stacking energy: -142.206
Base-Backbone interact. energy: -0.269
local terms energy: -130.909592
where:
bonds (distance) C4'-P energy: -17.248
bonds (distance) P-C4' energy: -23.526
flat angles C4'-P-C4' energy: -25.804
flat angles P-C4'-P energy: -18.425
tors. eta vs tors. theta energy: -45.907
Dist. restrs. and SS energy: 0.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 20
Temperature: 1.200000
Total energy: -445.902597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.902597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.975584 (E_RNA)
where:
Base-Base interactions energy: -331.035
where: short stacking energy: -117.191
Base-Backbone interact. energy: -0.901
local terms energy: -121.663727
where:
bonds (distance) C4'-P energy: -24.924
bonds (distance) P-C4' energy: -22.672
flat angles C4'-P-C4' energy: -24.703
flat angles P-C4'-P energy: -17.170
tors. eta vs tors. theta energy: -32.195
Dist. restrs. and SS energy: 5.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.624 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 20
Temperature: 1.250000
Total energy: -429.883586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.883586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.785049 (E_RNA)
where:
Base-Base interactions energy: -317.221
where: short stacking energy: -127.271
Base-Backbone interact. energy: -0.539
local terms energy: -119.024952
where:
bonds (distance) C4'-P energy: -18.874
bonds (distance) P-C4' energy: -27.688
flat angles C4'-P-C4' energy: -17.607
flat angles P-C4'-P energy: -17.158
tors. eta vs tors. theta energy: -37.698
Dist. restrs. and SS energy: 6.901 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 20
Temperature: 1.300000
Total energy: -405.056205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.056205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.111833 (E_RNA)
where:
Base-Base interactions energy: -292.518
where: short stacking energy: -106.665
Base-Backbone interact. energy: 4.609
local terms energy: -127.202827
where:
bonds (distance) C4'-P energy: -28.193
bonds (distance) P-C4' energy: -29.210
flat angles C4'-P-C4' energy: -15.818
flat angles P-C4'-P energy: -20.059
tors. eta vs tors. theta energy: -33.923
Dist. restrs. and SS energy: 10.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 20
Temperature: 1.350000
Total energy: -360.381669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.381669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.833002 (E_RNA)
where:
Base-Base interactions energy: -248.133
where: short stacking energy: -98.000
Base-Backbone interact. energy: -0.260
local terms energy: -123.440378
where:
bonds (distance) C4'-P energy: -24.563
bonds (distance) P-C4' energy: -31.233
flat angles C4'-P-C4' energy: -25.228
flat angles P-C4'-P energy: -18.566
tors. eta vs tors. theta energy: -23.850
Dist. restrs. and SS energy: 11.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 21
Temperature: 0.900000
Total energy: -564.395029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.395029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.514380 (E_RNA)
where:
Base-Base interactions energy: -403.803
where: short stacking energy: -164.391
Base-Backbone interact. energy: -0.278
local terms energy: -160.433510
where:
bonds (distance) C4'-P energy: -25.562
bonds (distance) P-C4' energy: -29.132
flat angles C4'-P-C4' energy: -30.363
flat angles P-C4'-P energy: -24.484
tors. eta vs tors. theta energy: -50.893
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 21
Temperature: 0.950000
Total energy: -551.741146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.741146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.131856 (E_RNA)
where:
Base-Base interactions energy: -389.853
where: short stacking energy: -152.486
Base-Backbone interact. energy: -0.043
local terms energy: -162.235768
where:
bonds (distance) C4'-P energy: -26.861
bonds (distance) P-C4' energy: -30.948
flat angles C4'-P-C4' energy: -29.871
flat angles P-C4'-P energy: -27.468
tors. eta vs tors. theta energy: -47.087
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 21
Temperature: 1.000000
Total energy: -551.146110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.146110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.614705 (E_RNA)
where:
Base-Base interactions energy: -398.385
where: short stacking energy: -156.741
Base-Backbone interact. energy: -0.255
local terms energy: -153.207276
where:
bonds (distance) C4'-P energy: -23.919
bonds (distance) P-C4' energy: -25.336
flat angles C4'-P-C4' energy: -33.464
flat angles P-C4'-P energy: -22.917
tors. eta vs tors. theta energy: -47.572
Dist. restrs. and SS energy: 0.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 21
Temperature: 1.050000
Total energy: -538.394079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.394079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.527890 (E_RNA)
where:
Base-Base interactions energy: -385.895
where: short stacking energy: -145.058
Base-Backbone interact. energy: -0.003
local terms energy: -152.629986
where:
bonds (distance) C4'-P energy: -24.640
bonds (distance) P-C4' energy: -27.530
flat angles C4'-P-C4' energy: -29.859
flat angles P-C4'-P energy: -22.883
tors. eta vs tors. theta energy: -47.718
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 21
Temperature: 1.100000
Total energy: -498.449165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.449165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.346291 (E_RNA)
where:
Base-Base interactions energy: -362.120
where: short stacking energy: -143.260
Base-Backbone interact. energy: -0.183
local terms energy: -139.043374
where:
bonds (distance) C4'-P energy: -21.428
bonds (distance) P-C4' energy: -30.812
flat angles C4'-P-C4' energy: -23.925
flat angles P-C4'-P energy: -19.961
tors. eta vs tors. theta energy: -42.918
Dist. restrs. and SS energy: 2.897 (S_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: 21
Temperature: 1.150000
Total energy: -517.166719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.166719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.554616 (E_RNA)
where:
Base-Base interactions energy: -375.798
where: short stacking energy: -137.218
Base-Backbone interact. energy: -0.103
local terms energy: -141.653996
where:
bonds (distance) C4'-P energy: -21.702
bonds (distance) P-C4' energy: -27.885
flat angles C4'-P-C4' energy: -25.865
flat angles P-C4'-P energy: -24.429
tors. eta vs tors. theta energy: -41.773
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 21
Temperature: 1.200000
Total energy: -454.074039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.074039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.277557 (E_RNA)
where:
Base-Base interactions energy: -321.750
where: short stacking energy: -124.600
Base-Backbone interact. energy: -1.029
local terms energy: -136.190983
where:
bonds (distance) C4'-P energy: -29.834
bonds (distance) P-C4' energy: -24.526
flat angles C4'-P-C4' energy: -28.532
flat angles P-C4'-P energy: -18.555
tors. eta vs tors. theta energy: -34.745
Dist. restrs. and SS energy: 4.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 21
Temperature: 1.250000
Total energy: -436.100083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.100083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.848283 (E_RNA)
where:
Base-Base interactions energy: -324.731
where: short stacking energy: -119.734
Base-Backbone interact. energy: -1.020
local terms energy: -116.097543
where:
bonds (distance) C4'-P energy: -18.421
bonds (distance) P-C4' energy: -25.109
flat angles C4'-P-C4' energy: -24.821
flat angles P-C4'-P energy: -17.024
tors. eta vs tors. theta energy: -30.722
Dist. restrs. and SS energy: 5.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 21
Temperature: 1.300000
Total energy: -403.230137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.230137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.194336 (E_RNA)
where:
Base-Base interactions energy: -278.528
where: short stacking energy: -107.788
Base-Backbone interact. energy: -0.415
local terms energy: -132.250759
where:
bonds (distance) C4'-P energy: -26.732
bonds (distance) P-C4' energy: -28.927
flat angles C4'-P-C4' energy: -23.668
flat angles P-C4'-P energy: -16.064
tors. eta vs tors. theta energy: -36.860
Dist. restrs. and SS energy: 7.964 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 21
Temperature: 1.350000
Total energy: -356.621543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.621543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.157470 (E_RNA)
where:
Base-Base interactions energy: -263.232
where: short stacking energy: -93.889
Base-Backbone interact. energy: -0.431
local terms energy: -101.494976
where:
bonds (distance) C4'-P energy: -23.995
bonds (distance) P-C4' energy: -13.220
flat angles C4'-P-C4' energy: -26.798
flat angles P-C4'-P energy: -12.514
tors. eta vs tors. theta energy: -24.968
Dist. restrs. and SS energy: 8.536 (S_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: -566.480371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.480371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.720268 (E_RNA)
where:
Base-Base interactions energy: -406.903
where: short stacking energy: -158.075
Base-Backbone interact. energy: -0.014
local terms energy: -159.804082
where:
bonds (distance) C4'-P energy: -29.827
bonds (distance) P-C4' energy: -30.753
flat angles C4'-P-C4' energy: -30.201
flat angles P-C4'-P energy: -23.609
tors. eta vs tors. theta energy: -45.414
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 22
Temperature: 0.950000
Total energy: -552.420374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.420374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.521881 (E_RNA)
where:
Base-Base interactions energy: -388.287
where: short stacking energy: -150.676
Base-Backbone interact. energy: -0.002
local terms energy: -164.404516
where:
bonds (distance) C4'-P energy: -31.492
bonds (distance) P-C4' energy: -30.741
flat angles C4'-P-C4' energy: -29.103
flat angles P-C4'-P energy: -25.918
tors. eta vs tors. theta energy: -47.152
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 22
Temperature: 1.000000
Total energy: -547.660883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.660883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.743499 (E_RNA)
where:
Base-Base interactions energy: -383.376
where: short stacking energy: -152.965
Base-Backbone interact. energy: -0.004
local terms energy: -164.364182
where:
bonds (distance) C4'-P energy: -26.368
bonds (distance) P-C4' energy: -33.525
flat angles C4'-P-C4' energy: -32.995
flat angles P-C4'-P energy: -25.078
tors. eta vs tors. theta energy: -46.399
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 22
Temperature: 1.050000
Total energy: -548.009530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.009530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.355407 (E_RNA)
where:
Base-Base interactions energy: -384.686
where: short stacking energy: -151.636
Base-Backbone interact. energy: -0.100
local terms energy: -163.569154
where:
bonds (distance) C4'-P energy: -30.076
bonds (distance) P-C4' energy: -31.875
flat angles C4'-P-C4' energy: -30.762
flat angles P-C4'-P energy: -25.327
tors. eta vs tors. theta energy: -45.529
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 22
Temperature: 1.100000
Total energy: -525.494891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.494891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.964722 (E_RNA)
where:
Base-Base interactions energy: -363.161
where: short stacking energy: -142.362
Base-Backbone interact. energy: -0.017
local terms energy: -162.921148
where:
bonds (distance) C4'-P energy: -31.313
bonds (distance) P-C4' energy: -29.364
flat angles C4'-P-C4' energy: -28.565
flat angles P-C4'-P energy: -25.166
tors. eta vs tors. theta energy: -48.514
Dist. restrs. and SS energy: 0.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 22
Temperature: 1.150000
Total energy: -489.794270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.794270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.561527 (E_RNA)
where:
Base-Base interactions energy: -359.111
where: short stacking energy: -137.510
Base-Backbone interact. energy: -0.172
local terms energy: -133.277855
where:
bonds (distance) C4'-P energy: -23.567
bonds (distance) P-C4' energy: -28.600
flat angles C4'-P-C4' energy: -27.237
flat angles P-C4'-P energy: -13.821
tors. eta vs tors. theta energy: -40.052
Dist. restrs. and SS energy: 2.767 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 22
Temperature: 1.200000
Total energy: -441.878249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.878249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.653294 (E_RNA)
where:
Base-Base interactions energy: -323.843
where: short stacking energy: -121.337
Base-Backbone interact. energy: -0.133
local terms energy: -119.896684
where:
bonds (distance) C4'-P energy: -26.600
bonds (distance) P-C4' energy: -21.904
flat angles C4'-P-C4' energy: -17.346
flat angles P-C4'-P energy: -15.634
tors. eta vs tors. theta energy: -38.412
Dist. restrs. and SS energy: 1.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 22
Temperature: 1.250000
Total energy: -449.396378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.396378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.565246 (E_RNA)
where:
Base-Base interactions energy: -334.266
where: short stacking energy: -122.802
Base-Backbone interact. energy: -1.469
local terms energy: -116.923615
where:
bonds (distance) C4'-P energy: -21.888
bonds (distance) P-C4' energy: -30.005
flat angles C4'-P-C4' energy: -14.364
flat angles P-C4'-P energy: -12.292
tors. eta vs tors. theta energy: -38.374
Dist. restrs. and SS energy: 3.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 22
Temperature: 1.300000
Total energy: -401.030406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.030406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.409846 (E_RNA)
where:
Base-Base interactions energy: -299.147
where: short stacking energy: -121.087
Base-Backbone interact. energy: 2.057
local terms energy: -116.319955
where:
bonds (distance) C4'-P energy: -20.376
bonds (distance) P-C4' energy: -30.725
flat angles C4'-P-C4' energy: -13.977
flat angles P-C4'-P energy: -17.216
tors. eta vs tors. theta energy: -34.027
Dist. restrs. and SS energy: 12.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 22
Temperature: 1.350000
Total energy: -397.376306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.376306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.189954 (E_RNA)
where:
Base-Base interactions energy: -279.931
where: short stacking energy: -100.762
Base-Backbone interact. energy: 0.833
local terms energy: -121.092743
where:
bonds (distance) C4'-P energy: -25.677
bonds (distance) P-C4' energy: -23.114
flat angles C4'-P-C4' energy: -25.220
flat angles P-C4'-P energy: -16.676
tors. eta vs tors. theta energy: -30.405
Dist. restrs. and SS energy: 2.814 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 23
Temperature: 0.900000
Total energy: -561.994092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.994092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.500641 (E_RNA)
where:
Base-Base interactions energy: -406.181
where: short stacking energy: -158.085
Base-Backbone interact. energy: -0.350
local terms energy: -155.969497
where:
bonds (distance) C4'-P energy: -23.974
bonds (distance) P-C4' energy: -29.730
flat angles C4'-P-C4' energy: -33.916
flat angles P-C4'-P energy: -23.059
tors. eta vs tors. theta energy: -45.290
Dist. restrs. and SS energy: 0.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 23
Temperature: 0.950000
Total energy: -562.301533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.301533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.502255 (E_RNA)
where:
Base-Base interactions energy: -401.213
where: short stacking energy: -157.214
Base-Backbone interact. energy: -0.608
local terms energy: -161.240405
where:
bonds (distance) C4'-P energy: -25.938
bonds (distance) P-C4' energy: -31.477
flat angles C4'-P-C4' energy: -33.782
flat angles P-C4'-P energy: -22.035
tors. eta vs tors. theta energy: -48.009
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 23
Temperature: 1.000000
Total energy: -539.201282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.201282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.626438 (E_RNA)
where:
Base-Base interactions energy: -386.609
where: short stacking energy: -148.032
Base-Backbone interact. energy: -0.245
local terms energy: -152.771695
where:
bonds (distance) C4'-P energy: -24.525
bonds (distance) P-C4' energy: -30.867
flat angles C4'-P-C4' energy: -28.074
flat angles P-C4'-P energy: -22.504
tors. eta vs tors. theta energy: -46.802
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 23
Temperature: 1.050000
Total energy: -547.265121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.265121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.612002 (E_RNA)
where:
Base-Base interactions energy: -380.318
where: short stacking energy: -146.474
Base-Backbone interact. energy: -0.614
local terms energy: -166.679770
where:
bonds (distance) C4'-P energy: -24.255
bonds (distance) P-C4' energy: -32.095
flat angles C4'-P-C4' energy: -36.262
flat angles P-C4'-P energy: -25.215
tors. eta vs tors. theta energy: -48.854
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 23
Temperature: 1.100000
Total energy: -524.882224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.882224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.050102 (E_RNA)
where:
Base-Base interactions energy: -381.165
where: short stacking energy: -150.029
Base-Backbone interact. energy: -0.215
local terms energy: -143.669711
where:
bonds (distance) C4'-P energy: -23.468
bonds (distance) P-C4' energy: -30.178
flat angles C4'-P-C4' energy: -30.225
flat angles P-C4'-P energy: -13.507
tors. eta vs tors. theta energy: -46.293
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 23
Temperature: 1.150000
Total energy: -500.814107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.814107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.938451 (E_RNA)
where:
Base-Base interactions energy: -365.989
where: short stacking energy: -140.758
Base-Backbone interact. energy: -0.101
local terms energy: -137.848656
where:
bonds (distance) C4'-P energy: -22.819
bonds (distance) P-C4' energy: -23.382
flat angles C4'-P-C4' energy: -26.497
flat angles P-C4'-P energy: -24.085
tors. eta vs tors. theta energy: -41.065
Dist. restrs. and SS energy: 3.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 23
Temperature: 1.200000
Total energy: -423.979555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.979555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.658323 (E_RNA)
where:
Base-Base interactions energy: -316.038
where: short stacking energy: -117.617
Base-Backbone interact. energy: -0.493
local terms energy: -113.452109
where:
bonds (distance) C4'-P energy: -22.641
bonds (distance) P-C4' energy: -19.076
flat angles C4'-P-C4' energy: -18.808
flat angles P-C4'-P energy: -22.122
tors. eta vs tors. theta energy: -30.806
Dist. restrs. and SS energy: 4.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.325 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 23
Temperature: 1.250000
Total energy: -434.018442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.018442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.955894 (E_RNA)
where:
Base-Base interactions energy: -306.303
where: short stacking energy: -122.149
Base-Backbone interact. energy: -0.608
local terms energy: -132.044748
where:
bonds (distance) C4'-P energy: -28.321
bonds (distance) P-C4' energy: -21.930
flat angles C4'-P-C4' energy: -31.390
flat angles P-C4'-P energy: -16.641
tors. eta vs tors. theta energy: -33.763
Dist. restrs. and SS energy: 4.937 (S_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: -421.496233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.496233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.451501 (E_RNA)
where:
Base-Base interactions energy: -319.890
where: short stacking energy: -117.917
Base-Backbone interact. energy: -0.531
local terms energy: -106.029897
where:
bonds (distance) C4'-P energy: -14.729
bonds (distance) P-C4' energy: -14.284
flat angles C4'-P-C4' energy: -21.300
flat angles P-C4'-P energy: -20.741
tors. eta vs tors. theta energy: -34.976
Dist. restrs. and SS energy: 4.955 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 23
Temperature: 1.350000
Total energy: -394.339897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.339897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.220361 (E_RNA)
where:
Base-Base interactions energy: -286.344
where: short stacking energy: -112.227
Base-Backbone interact. energy: -0.242
local terms energy: -112.633981
where:
bonds (distance) C4'-P energy: -16.046
bonds (distance) P-C4' energy: -16.948
flat angles C4'-P-C4' energy: -23.709
flat angles P-C4'-P energy: -17.529
tors. eta vs tors. theta energy: -38.402
Dist. restrs. and SS energy: 4.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 24
Temperature: 0.900000
Total energy: -554.054010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.054010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.673863 (E_RNA)
where:
Base-Base interactions energy: -403.998
where: short stacking energy: -157.021
Base-Backbone interact. energy: -0.157
local terms energy: -150.518749
where:
bonds (distance) C4'-P energy: -24.663
bonds (distance) P-C4' energy: -26.336
flat angles C4'-P-C4' energy: -28.326
flat angles P-C4'-P energy: -27.442
tors. eta vs tors. theta energy: -43.752
Dist. restrs. and SS energy: 0.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 24
Temperature: 0.950000
Total energy: -548.362009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.362009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.647234 (E_RNA)
where:
Base-Base interactions energy: -394.736
where: short stacking energy: -150.374
Base-Backbone interact. energy: -0.070
local terms energy: -155.232500
where:
bonds (distance) C4'-P energy: -25.767
bonds (distance) P-C4' energy: -30.588
flat angles C4'-P-C4' energy: -29.519
flat angles P-C4'-P energy: -25.073
tors. eta vs tors. theta energy: -44.286
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.391 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 24
Temperature: 1.000000
Total energy: -561.036217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.036217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.119411 (E_RNA)
where:
Base-Base interactions energy: -404.335
where: short stacking energy: -161.045
Base-Backbone interact. energy: -0.000
local terms energy: -156.784245
where:
bonds (distance) C4'-P energy: -27.846
bonds (distance) P-C4' energy: -20.062
flat angles C4'-P-C4' energy: -32.000
flat angles P-C4'-P energy: -26.204
tors. eta vs tors. theta energy: -50.672
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 24
Temperature: 1.050000
Total energy: -542.866289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.866289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.065473 (E_RNA)
where:
Base-Base interactions energy: -385.546
where: short stacking energy: -155.439
Base-Backbone interact. energy: -0.028
local terms energy: -157.901925
where:
bonds (distance) C4'-P energy: -23.478
bonds (distance) P-C4' energy: -31.926
flat angles C4'-P-C4' energy: -32.280
flat angles P-C4'-P energy: -21.142
tors. eta vs tors. theta energy: -49.076
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 24
Temperature: 1.100000
Total energy: -504.125839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.125839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.917462 (E_RNA)
where:
Base-Base interactions energy: -372.095
where: short stacking energy: -149.392
Base-Backbone interact. energy: -0.181
local terms energy: -132.705520
where:
bonds (distance) C4'-P energy: -20.765
bonds (distance) P-C4' energy: -23.973
flat angles C4'-P-C4' energy: -23.450
flat angles P-C4'-P energy: -20.076
tors. eta vs tors. theta energy: -44.442
Dist. restrs. and SS energy: 0.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 24
Temperature: 1.150000
Total energy: -500.171833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.171833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.529694 (E_RNA)
where:
Base-Base interactions energy: -360.455
where: short stacking energy: -139.424
Base-Backbone interact. energy: -0.060
local terms energy: -143.014775
where:
bonds (distance) C4'-P energy: -22.870
bonds (distance) P-C4' energy: -23.496
flat angles C4'-P-C4' energy: -31.829
flat angles P-C4'-P energy: -23.045
tors. eta vs tors. theta energy: -41.775
Dist. restrs. and SS energy: 3.358 (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: 9
=====================================
Write number: 24
Temperature: 1.200000
Total energy: -429.876758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.876758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.800045 (E_RNA)
where:
Base-Base interactions energy: -309.615
where: short stacking energy: -122.743
Base-Backbone interact. energy: -1.415
local terms energy: -125.770454
where:
bonds (distance) C4'-P energy: -19.531
bonds (distance) P-C4' energy: -28.210
flat angles C4'-P-C4' energy: -24.020
flat angles P-C4'-P energy: -20.000
tors. eta vs tors. theta energy: -34.009
Dist. restrs. and SS energy: 6.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 24
Temperature: 1.250000
Total energy: -420.693061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.693061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.169304 (E_RNA)
where:
Base-Base interactions energy: -301.964
where: short stacking energy: -119.553
Base-Backbone interact. energy: 1.735
local terms energy: -128.940229
where:
bonds (distance) C4'-P energy: -23.263
bonds (distance) P-C4' energy: -26.255
flat angles C4'-P-C4' energy: -29.238
flat angles P-C4'-P energy: -13.154
tors. eta vs tors. theta energy: -37.030
Dist. restrs. and SS energy: 8.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 24
Temperature: 1.300000
Total energy: -404.964665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.964665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.845403 (E_RNA)
where:
Base-Base interactions energy: -299.013
where: short stacking energy: -113.953
Base-Backbone interact. energy: -0.382
local terms energy: -109.450620
where:
bonds (distance) C4'-P energy: -14.911
bonds (distance) P-C4' energy: -25.180
flat angles C4'-P-C4' energy: -22.585
flat angles P-C4'-P energy: -13.571
tors. eta vs tors. theta energy: -33.204
Dist. restrs. and SS energy: 3.881 (S_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: -427.432841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.432841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.135827 (E_RNA)
where:
Base-Base interactions energy: -317.022
where: short stacking energy: -108.812
Base-Backbone interact. energy: -0.408
local terms energy: -117.706001
where:
bonds (distance) C4'-P energy: -25.467
bonds (distance) P-C4' energy: -24.603
flat angles C4'-P-C4' energy: -18.016
flat angles P-C4'-P energy: -14.721
tors. eta vs tors. theta energy: -34.899
Dist. restrs. and SS energy: 7.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 25
Temperature: 0.900000
Total energy: -559.522072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.522072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.590488 (E_RNA)
where:
Base-Base interactions energy: -401.242
where: short stacking energy: -155.820
Base-Backbone interact. energy: 1.008
local terms energy: -159.356457
where:
bonds (distance) C4'-P energy: -25.352
bonds (distance) P-C4' energy: -32.221
flat angles C4'-P-C4' energy: -32.328
flat angles P-C4'-P energy: -23.726
tors. eta vs tors. theta energy: -45.729
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 25
Temperature: 0.950000
Total energy: -553.768863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.768863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.105320 (E_RNA)
where:
Base-Base interactions energy: -396.645
where: short stacking energy: -161.405
Base-Backbone interact. energy: -0.001
local terms energy: -157.459409
where:
bonds (distance) C4'-P energy: -26.922
bonds (distance) P-C4' energy: -25.019
flat angles C4'-P-C4' energy: -34.491
flat angles P-C4'-P energy: -22.610
tors. eta vs tors. theta energy: -48.418
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 25
Temperature: 1.000000
Total energy: -540.225519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.225519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.610590 (E_RNA)
where:
Base-Base interactions energy: -383.655
where: short stacking energy: -150.733
Base-Backbone interact. energy: -0.000
local terms energy: -156.954778
where:
bonds (distance) C4'-P energy: -26.554
bonds (distance) P-C4' energy: -31.387
flat angles C4'-P-C4' energy: -31.105
flat angles P-C4'-P energy: -20.675
tors. eta vs tors. theta energy: -47.234
Dist. restrs. and SS energy: 0.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 25
Temperature: 1.050000
Total energy: -526.217084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.217084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.458247 (E_RNA)
where:
Base-Base interactions energy: -380.314
where: short stacking energy: -151.250
Base-Backbone interact. energy: -0.003
local terms energy: -146.962836
where:
bonds (distance) C4'-P energy: -24.682
bonds (distance) P-C4' energy: -28.045
flat angles C4'-P-C4' energy: -24.609
flat angles P-C4'-P energy: -21.289
tors. eta vs tors. theta energy: -48.337
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.822 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 25
Temperature: 1.100000
Total energy: -549.990099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.990099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.145936 (E_RNA)
where:
Base-Base interactions energy: -394.648
where: short stacking energy: -157.372
Base-Backbone interact. energy: -0.091
local terms energy: -155.406811
where:
bonds (distance) C4'-P energy: -23.518
bonds (distance) P-C4' energy: -29.920
flat angles C4'-P-C4' energy: -34.241
flat angles P-C4'-P energy: -19.563
tors. eta vs tors. theta energy: -48.165
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 25
Temperature: 1.150000
Total energy: -499.281200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.281200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.524815 (E_RNA)
where:
Base-Base interactions energy: -369.038
where: short stacking energy: -138.785
Base-Backbone interact. energy: -0.242
local terms energy: -130.244776
where:
bonds (distance) C4'-P energy: -27.262
bonds (distance) P-C4' energy: -12.212
flat angles C4'-P-C4' energy: -27.720
flat angles P-C4'-P energy: -21.304
tors. eta vs tors. theta energy: -41.747
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 25
Temperature: 1.200000
Total energy: -441.754023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.754023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.219033 (E_RNA)
where:
Base-Base interactions energy: -333.078
where: short stacking energy: -121.941
Base-Backbone interact. energy: -1.369
local terms energy: -112.772181
where:
bonds (distance) C4'-P energy: -15.149
bonds (distance) P-C4' energy: -17.508
flat angles C4'-P-C4' energy: -22.909
flat angles P-C4'-P energy: -17.350
tors. eta vs tors. theta energy: -39.857
Dist. restrs. and SS energy: 5.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 25
Temperature: 1.250000
Total energy: -450.834676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.834676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.249826 (E_RNA)
where:
Base-Base interactions energy: -343.878
where: short stacking energy: -122.441
Base-Backbone interact. energy: -0.321
local terms energy: -107.050297
where:
bonds (distance) C4'-P energy: -11.094
bonds (distance) P-C4' energy: -22.272
flat angles C4'-P-C4' energy: -22.748
flat angles P-C4'-P energy: -10.521
tors. eta vs tors. theta energy: -40.416
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 25
Temperature: 1.300000
Total energy: -406.422187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.422187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.252308 (E_RNA)
where:
Base-Base interactions energy: -290.990
where: short stacking energy: -105.658
Base-Backbone interact. energy: -0.735
local terms energy: -119.527209
where:
bonds (distance) C4'-P energy: -28.130
bonds (distance) P-C4' energy: -23.608
flat angles C4'-P-C4' energy: -23.529
flat angles P-C4'-P energy: -8.999
tors. eta vs tors. theta energy: -35.261
Dist. restrs. and SS energy: 4.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 25
Temperature: 1.350000
Total energy: -414.279601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.279601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.807528 (E_RNA)
where:
Base-Base interactions energy: -314.568
where: short stacking energy: -114.334
Base-Backbone interact. energy: -0.444
local terms energy: -108.795715
where:
bonds (distance) C4'-P energy: -25.042
bonds (distance) P-C4' energy: -20.884
flat angles C4'-P-C4' energy: -18.852
flat angles P-C4'-P energy: -15.761
tors. eta vs tors. theta energy: -28.257
Dist. restrs. and SS energy: 9.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 26
Temperature: 0.900000
Total energy: -566.373026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.373026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.502910 (E_RNA)
where:
Base-Base interactions energy: -404.368
where: short stacking energy: -160.078
Base-Backbone interact. energy: -0.123
local terms energy: -162.012046
where:
bonds (distance) C4'-P energy: -26.111
bonds (distance) P-C4' energy: -30.231
flat angles C4'-P-C4' energy: -29.742
flat angles P-C4'-P energy: -26.238
tors. eta vs tors. theta energy: -49.691
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 26
Temperature: 0.950000
Total energy: -544.095987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.095987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.339085 (E_RNA)
where:
Base-Base interactions energy: -399.172
where: short stacking energy: -157.935
Base-Backbone interact. energy: 0.345
local terms energy: -145.511966
where:
bonds (distance) C4'-P energy: -19.923
bonds (distance) P-C4' energy: -25.921
flat angles C4'-P-C4' energy: -32.238
flat angles P-C4'-P energy: -24.225
tors. eta vs tors. theta energy: -43.206
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 26
Temperature: 1.000000
Total energy: -538.306083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.306083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.595702 (E_RNA)
where:
Base-Base interactions energy: -377.311
where: short stacking energy: -146.179
Base-Backbone interact. energy: -0.002
local terms energy: -161.282933
where:
bonds (distance) C4'-P energy: -28.731
bonds (distance) P-C4' energy: -29.923
flat angles C4'-P-C4' energy: -31.363
flat angles P-C4'-P energy: -21.366
tors. eta vs tors. theta energy: -49.899
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: 4, replica: 1
=====================================
Write number: 26
Temperature: 1.050000
Total energy: -538.160390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.160390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.277252 (E_RNA)
where:
Base-Base interactions energy: -389.908
where: short stacking energy: -149.979
Base-Backbone interact. energy: -0.042
local terms energy: -148.327142
where:
bonds (distance) C4'-P energy: -24.075
bonds (distance) P-C4' energy: -27.717
flat angles C4'-P-C4' energy: -32.411
flat angles P-C4'-P energy: -20.885
tors. eta vs tors. theta energy: -43.239
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 26
Temperature: 1.100000
Total energy: -503.888084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.888084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.077779 (E_RNA)
where:
Base-Base interactions energy: -362.091
where: short stacking energy: -135.296
Base-Backbone interact. energy: -0.762
local terms energy: -141.225300
where:
bonds (distance) C4'-P energy: -20.547
bonds (distance) P-C4' energy: -27.743
flat angles C4'-P-C4' energy: -31.098
flat angles P-C4'-P energy: -21.724
tors. eta vs tors. theta energy: -40.113
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 26
Temperature: 1.150000
Total energy: -530.855839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.855839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.276911 (E_RNA)
where:
Base-Base interactions energy: -377.184
where: short stacking energy: -146.537
Base-Backbone interact. energy: -0.373
local terms energy: -153.719278
where:
bonds (distance) C4'-P energy: -27.182
bonds (distance) P-C4' energy: -25.620
flat angles C4'-P-C4' energy: -31.370
flat angles P-C4'-P energy: -23.825
tors. eta vs tors. theta energy: -45.723
Dist. restrs. and SS energy: 0.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 26
Temperature: 1.200000
Total energy: -518.907986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.907986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.168500 (E_RNA)
where:
Base-Base interactions energy: -368.834
where: short stacking energy: -132.026
Base-Backbone interact. energy: -0.057
local terms energy: -150.277607
where:
bonds (distance) C4'-P energy: -25.130
bonds (distance) P-C4' energy: -26.323
flat angles C4'-P-C4' energy: -34.528
flat angles P-C4'-P energy: -22.730
tors. eta vs tors. theta energy: -41.568
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 26
Temperature: 1.250000
Total energy: -419.655669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.655669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.495639 (E_RNA)
where:
Base-Base interactions energy: -310.561
where: short stacking energy: -115.648
Base-Backbone interact. energy: 1.283
local terms energy: -114.218091
where:
bonds (distance) C4'-P energy: -15.213
bonds (distance) P-C4' energy: -23.627
flat angles C4'-P-C4' energy: -23.035
flat angles P-C4'-P energy: -16.615
tors. eta vs tors. theta energy: -35.728
Dist. restrs. and SS energy: 3.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 26
Temperature: 1.300000
Total energy: -477.976425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.976425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.924196 (E_RNA)
where:
Base-Base interactions energy: -348.593
where: short stacking energy: -135.762
Base-Backbone interact. energy: 0.192
local terms energy: -130.523226
where:
bonds (distance) C4'-P energy: -19.685
bonds (distance) P-C4' energy: -23.473
flat angles C4'-P-C4' energy: -26.049
flat angles P-C4'-P energy: -21.458
tors. eta vs tors. theta energy: -39.859
Dist. restrs. and SS energy: 0.948 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 26
Temperature: 1.350000
Total energy: -408.504048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.504048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.187756 (E_RNA)
where:
Base-Base interactions energy: -304.381
where: short stacking energy: -117.824
Base-Backbone interact. energy: -0.387
local terms energy: -111.419740
where:
bonds (distance) C4'-P energy: -20.479
bonds (distance) P-C4' energy: -22.436
flat angles C4'-P-C4' energy: -23.437
flat angles P-C4'-P energy: -8.452
tors. eta vs tors. theta energy: -36.615
Dist. restrs. and SS energy: 7.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 27
Temperature: 0.900000
Total energy: -563.452170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.452170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.617176 (E_RNA)
where:
Base-Base interactions energy: -402.228
where: short stacking energy: -162.609
Base-Backbone interact. energy: -0.003
local terms energy: -161.386484
where:
bonds (distance) C4'-P energy: -25.563
bonds (distance) P-C4' energy: -28.573
flat angles C4'-P-C4' energy: -32.360
flat angles P-C4'-P energy: -25.033
tors. eta vs tors. theta energy: -49.857
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 27
Temperature: 0.950000
Total energy: -559.729220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.729220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.855894 (E_RNA)
where:
Base-Base interactions energy: -397.182
where: short stacking energy: -153.918
Base-Backbone interact. energy: -0.001
local terms energy: -162.867009
where:
bonds (distance) C4'-P energy: -29.418
bonds (distance) P-C4' energy: -31.569
flat angles C4'-P-C4' energy: -29.502
flat angles P-C4'-P energy: -23.627
tors. eta vs tors. theta energy: -48.751
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 27
Temperature: 1.000000
Total energy: -523.952020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.952020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.133080 (E_RNA)
where:
Base-Base interactions energy: -380.028
where: short stacking energy: -138.838
Base-Backbone interact. energy: 1.839
local terms energy: -145.944243
where:
bonds (distance) C4'-P energy: -30.598
bonds (distance) P-C4' energy: -32.974
flat angles C4'-P-C4' energy: -25.059
flat angles P-C4'-P energy: -19.148
tors. eta vs tors. theta energy: -38.165
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 27
Temperature: 1.050000
Total energy: -540.268036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.268036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.866409 (E_RNA)
where:
Base-Base interactions energy: -391.706
where: short stacking energy: -150.097
Base-Backbone interact. energy: -0.001
local terms energy: -149.160167
where:
bonds (distance) C4'-P energy: -23.806
bonds (distance) P-C4' energy: -26.432
flat angles C4'-P-C4' energy: -30.035
flat angles P-C4'-P energy: -21.760
tors. eta vs tors. theta energy: -47.127
Dist. restrs. and SS energy: 0.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 27
Temperature: 1.100000
Total energy: -514.427162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.427162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.658275 (E_RNA)
where:
Base-Base interactions energy: -364.026
where: short stacking energy: -142.363
Base-Backbone interact. energy: -1.354
local terms energy: -149.277985
where:
bonds (distance) C4'-P energy: -30.630
bonds (distance) P-C4' energy: -27.328
flat angles C4'-P-C4' energy: -27.363
flat angles P-C4'-P energy: -21.103
tors. eta vs tors. theta energy: -42.854
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 27
Temperature: 1.150000
Total energy: -526.688065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.688065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.871451 (E_RNA)
where:
Base-Base interactions energy: -368.587
where: short stacking energy: -134.677
Base-Backbone interact. energy: -0.116
local terms energy: -158.168252
where:
bonds (distance) C4'-P energy: -25.412
bonds (distance) P-C4' energy: -30.105
flat angles C4'-P-C4' energy: -31.952
flat angles P-C4'-P energy: -24.317
tors. eta vs tors. theta energy: -46.382
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 27
Temperature: 1.200000
Total energy: -504.186118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.186118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.402532 (E_RNA)
where:
Base-Base interactions energy: -367.225
where: short stacking energy: -139.328
Base-Backbone interact. energy: 0.857
local terms energy: -138.034593
where:
bonds (distance) C4'-P energy: -22.626
bonds (distance) P-C4' energy: -22.062
flat angles C4'-P-C4' energy: -29.502
flat angles P-C4'-P energy: -22.356
tors. eta vs tors. theta energy: -41.488
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 27
Temperature: 1.250000
Total energy: -483.025406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.025406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.126252 (E_RNA)
where:
Base-Base interactions energy: -342.356
where: short stacking energy: -137.896
Base-Backbone interact. energy: -0.439
local terms energy: -141.632467
where:
bonds (distance) C4'-P energy: -30.553
bonds (distance) P-C4' energy: -24.198
flat angles C4'-P-C4' energy: -27.673
flat angles P-C4'-P energy: -16.827
tors. eta vs tors. theta energy: -42.381
Dist. restrs. and SS energy: 1.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 27
Temperature: 1.300000
Total energy: -410.415313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.415313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.697458 (E_RNA)
where:
Base-Base interactions energy: -299.330
where: short stacking energy: -114.616
Base-Backbone interact. energy: -0.526
local terms energy: -115.842071
where:
bonds (distance) C4'-P energy: -25.788
bonds (distance) P-C4' energy: -15.585
flat angles C4'-P-C4' energy: -24.667
flat angles P-C4'-P energy: -15.996
tors. eta vs tors. theta energy: -33.805
Dist. restrs. and SS energy: 5.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 27
Temperature: 1.350000
Total energy: -359.628598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.628598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.136765 (E_RNA)
where:
Base-Base interactions energy: -259.203
where: short stacking energy: -100.137
Base-Backbone interact. energy: -0.464
local terms energy: -111.469325
where:
bonds (distance) C4'-P energy: -28.952
bonds (distance) P-C4' energy: -25.047
flat angles C4'-P-C4' energy: -14.739
flat angles P-C4'-P energy: -17.041
tors. eta vs tors. theta energy: -25.690
Dist. restrs. and SS energy: 11.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 28
Temperature: 0.900000
Total energy: -559.980961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.980961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.169103 (E_RNA)
where:
Base-Base interactions energy: -397.118
where: short stacking energy: -157.995
Base-Backbone interact. energy: -0.648
local terms energy: -162.402719
where:
bonds (distance) C4'-P energy: -24.477
bonds (distance) P-C4' energy: -28.236
flat angles C4'-P-C4' energy: -33.786
flat angles P-C4'-P energy: -26.863
tors. eta vs tors. theta energy: -49.040
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 28
Temperature: 0.950000
Total energy: -562.928243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.928243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.277059 (E_RNA)
where:
Base-Base interactions energy: -402.107
where: short stacking energy: -161.582
Base-Backbone interact. energy: -0.001
local terms energy: -161.169411
where:
bonds (distance) C4'-P energy: -24.417
bonds (distance) P-C4' energy: -23.510
flat angles C4'-P-C4' energy: -33.520
flat angles P-C4'-P energy: -28.101
tors. eta vs tors. theta energy: -51.622
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 28
Temperature: 1.000000
Total energy: -548.215232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.215232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.728794 (E_RNA)
where:
Base-Base interactions energy: -394.730
where: short stacking energy: -152.668
Base-Backbone interact. energy: -0.022
local terms energy: -153.977069
where:
bonds (distance) C4'-P energy: -26.570
bonds (distance) P-C4' energy: -25.420
flat angles C4'-P-C4' energy: -33.992
flat angles P-C4'-P energy: -18.063
tors. eta vs tors. theta energy: -49.933
Dist. restrs. and SS energy: 0.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 28
Temperature: 1.050000
Total energy: -525.354785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.354785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.808594 (E_RNA)
where:
Base-Base interactions energy: -380.701
where: short stacking energy: -150.473
Base-Backbone interact. energy: -0.001
local terms energy: -145.106213
where:
bonds (distance) C4'-P energy: -25.589
bonds (distance) P-C4' energy: -27.503
flat angles C4'-P-C4' energy: -23.906
flat angles P-C4'-P energy: -22.966
tors. eta vs tors. theta energy: -45.142
Dist. restrs. and SS energy: 0.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 28
Temperature: 1.100000
Total energy: -536.288866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.288866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.448316 (E_RNA)
where:
Base-Base interactions energy: -389.499
where: short stacking energy: -149.741
Base-Backbone interact. energy: -0.011
local terms energy: -146.938659
where:
bonds (distance) C4'-P energy: -26.877
bonds (distance) P-C4' energy: -25.174
flat angles C4'-P-C4' energy: -27.632
flat angles P-C4'-P energy: -21.256
tors. eta vs tors. theta energy: -46.000
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 28
Temperature: 1.150000
Total energy: -509.871167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.871167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.060888 (E_RNA)
where:
Base-Base interactions energy: -367.048
where: short stacking energy: -137.947
Base-Backbone interact. energy: -0.009
local terms energy: -143.004185
where:
bonds (distance) C4'-P energy: -24.856
bonds (distance) P-C4' energy: -22.097
flat angles C4'-P-C4' energy: -28.345
flat angles P-C4'-P energy: -23.588
tors. eta vs tors. theta energy: -44.118
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 28
Temperature: 1.200000
Total energy: -505.784593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.784593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.989690 (E_RNA)
where:
Base-Base interactions energy: -364.367
where: short stacking energy: -141.629
Base-Backbone interact. energy: -0.170
local terms energy: -141.452157
where:
bonds (distance) C4'-P energy: -23.373
bonds (distance) P-C4' energy: -24.452
flat angles C4'-P-C4' energy: -26.661
flat angles P-C4'-P energy: -23.265
tors. eta vs tors. theta energy: -43.701
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 28
Temperature: 1.250000
Total energy: -459.220603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.220603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.044383 (E_RNA)
where:
Base-Base interactions energy: -335.118
where: short stacking energy: -124.800
Base-Backbone interact. energy: -0.327
local terms energy: -124.599494
where:
bonds (distance) C4'-P energy: -20.202
bonds (distance) P-C4' energy: -23.537
flat angles C4'-P-C4' energy: -21.359
flat angles P-C4'-P energy: -22.290
tors. eta vs tors. theta energy: -37.212
Dist. restrs. and SS energy: 0.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 28
Temperature: 1.300000
Total energy: -383.206684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.206684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.830625 (E_RNA)
where:
Base-Base interactions energy: -276.841
where: short stacking energy: -109.077
Base-Backbone interact. energy: -0.479
local terms energy: -114.510808
where:
bonds (distance) C4'-P energy: -23.652
bonds (distance) P-C4' energy: -23.143
flat angles C4'-P-C4' energy: -22.028
flat angles P-C4'-P energy: -17.340
tors. eta vs tors. theta energy: -28.348
Dist. restrs. and SS energy: 8.624 (S_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: -382.432046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.432046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.742025 (E_RNA)
where:
Base-Base interactions energy: -277.820
where: short stacking energy: -109.977
Base-Backbone interact. energy: 0.071
local terms energy: -112.992752
where:
bonds (distance) C4'-P energy: -23.510
bonds (distance) P-C4' energy: -22.371
flat angles C4'-P-C4' energy: -20.092
flat angles P-C4'-P energy: -20.257
tors. eta vs tors. theta energy: -26.763
Dist. restrs. and SS energy: 8.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 29
Temperature: 0.900000
Total energy: -560.905831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.905831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.126959 (E_RNA)
where:
Base-Base interactions energy: -408.200
where: short stacking energy: -165.644
Base-Backbone interact. energy: -0.007
local terms energy: -152.919419
where:
bonds (distance) C4'-P energy: -26.534
bonds (distance) P-C4' energy: -23.731
flat angles C4'-P-C4' energy: -26.585
flat angles P-C4'-P energy: -25.641
tors. eta vs tors. theta energy: -50.429
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 29
Temperature: 0.950000
Total energy: -556.252570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.252570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.358098 (E_RNA)
where:
Base-Base interactions energy: -402.565
where: short stacking energy: -164.782
Base-Backbone interact. energy: -0.105
local terms energy: -153.687205
where:
bonds (distance) C4'-P energy: -24.057
bonds (distance) P-C4' energy: -27.914
flat angles C4'-P-C4' energy: -29.475
flat angles P-C4'-P energy: -21.230
tors. eta vs tors. theta energy: -51.010
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 29
Temperature: 1.000000
Total energy: -557.729007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.729007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.076238 (E_RNA)
where:
Base-Base interactions energy: -399.013
where: short stacking energy: -160.268
Base-Backbone interact. energy: -0.001
local terms energy: -159.061760
where:
bonds (distance) C4'-P energy: -25.322
bonds (distance) P-C4' energy: -24.630
flat angles C4'-P-C4' energy: -33.488
flat angles P-C4'-P energy: -25.727
tors. eta vs tors. theta energy: -49.895
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 29
Temperature: 1.050000
Total energy: -546.509539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.509539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.226003 (E_RNA)
where:
Base-Base interactions energy: -393.297
where: short stacking energy: -154.088
Base-Backbone interact. energy: -0.200
local terms energy: -153.729032
where:
bonds (distance) C4'-P energy: -23.093
bonds (distance) P-C4' energy: -29.423
flat angles C4'-P-C4' energy: -31.154
flat angles P-C4'-P energy: -23.396
tors. eta vs tors. theta energy: -46.663
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: 5, replica: 8
=====================================
Write number: 29
Temperature: 1.100000
Total energy: -533.918067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.918067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.379420 (E_RNA)
where:
Base-Base interactions energy: -377.186
where: short stacking energy: -145.159
Base-Backbone interact. energy: -0.058
local terms energy: -157.135637
where:
bonds (distance) C4'-P energy: -26.330
bonds (distance) P-C4' energy: -33.408
flat angles C4'-P-C4' energy: -29.244
flat angles P-C4'-P energy: -19.195
tors. eta vs tors. theta energy: -48.959
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 29
Temperature: 1.150000
Total energy: -521.707270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.707270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.025978 (E_RNA)
where:
Base-Base interactions energy: -379.757
where: short stacking energy: -148.181
Base-Backbone interact. energy: -0.006
local terms energy: -142.262730
where:
bonds (distance) C4'-P energy: -23.775
bonds (distance) P-C4' energy: -30.000
flat angles C4'-P-C4' energy: -25.070
flat angles P-C4'-P energy: -17.635
tors. eta vs tors. theta energy: -45.783
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 29
Temperature: 1.200000
Total energy: -483.345772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.345772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.367091 (E_RNA)
where:
Base-Base interactions energy: -369.661
where: short stacking energy: -141.739
Base-Backbone interact. energy: -0.162
local terms energy: -114.543929
where:
bonds (distance) C4'-P energy: -18.034
bonds (distance) P-C4' energy: -14.366
flat angles C4'-P-C4' energy: -22.546
flat angles P-C4'-P energy: -19.493
tors. eta vs tors. theta energy: -40.105
Dist. restrs. and SS energy: 1.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 29
Temperature: 1.250000
Total energy: -471.062047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.062047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.844822 (E_RNA)
where:
Base-Base interactions energy: -351.739
where: short stacking energy: -127.934
Base-Backbone interact. energy: 0.676
local terms energy: -122.786922
where:
bonds (distance) C4'-P energy: -10.884
bonds (distance) P-C4' energy: -19.804
flat angles C4'-P-C4' energy: -32.328
flat angles P-C4'-P energy: -21.065
tors. eta vs tors. theta energy: -38.706
Dist. restrs. and SS energy: 2.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 29
Temperature: 1.300000
Total energy: -353.393732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.393732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.710310 (E_RNA)
where:
Base-Base interactions energy: -260.350
where: short stacking energy: -98.682
Base-Backbone interact. energy: 0.819
local terms energy: -106.178765
where:
bonds (distance) C4'-P energy: -21.246
bonds (distance) P-C4' energy: -24.251
flat angles C4'-P-C4' energy: -23.851
flat angles P-C4'-P energy: -11.269
tors. eta vs tors. theta energy: -25.562
Dist. restrs. and SS energy: 12.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 29
Temperature: 1.350000
Total energy: -413.595582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.595582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.487382 (E_RNA)
where:
Base-Base interactions energy: -299.545
where: short stacking energy: -115.382
Base-Backbone interact. energy: -1.079
local terms energy: -120.330520
where:
bonds (distance) C4'-P energy: -18.859
bonds (distance) P-C4' energy: -26.525
flat angles C4'-P-C4' energy: -23.273
flat angles P-C4'-P energy: -16.902
tors. eta vs tors. theta energy: -34.771
Dist. restrs. and SS energy: 6.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 30
Temperature: 0.900000
Total energy: -560.980515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.980515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.268654 (E_RNA)
where:
Base-Base interactions energy: -395.951
where: short stacking energy: -154.563
Base-Backbone interact. energy: -0.001
local terms energy: -165.316465
where:
bonds (distance) C4'-P energy: -30.295
bonds (distance) P-C4' energy: -32.277
flat angles C4'-P-C4' energy: -29.465
flat angles P-C4'-P energy: -24.528
tors. eta vs tors. theta energy: -48.751
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 30
Temperature: 0.950000
Total energy: -556.345998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.345998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.425476 (E_RNA)
where:
Base-Base interactions energy: -398.564
where: short stacking energy: -157.768
Base-Backbone interact. energy: -0.002
local terms energy: -157.859617
where:
bonds (distance) C4'-P energy: -21.201
bonds (distance) P-C4' energy: -31.149
flat angles C4'-P-C4' energy: -29.112
flat angles P-C4'-P energy: -26.081
tors. eta vs tors. theta energy: -50.316
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 30
Temperature: 1.000000
Total energy: -552.572530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.572530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.859214 (E_RNA)
where:
Base-Base interactions energy: -394.846
where: short stacking energy: -156.896
Base-Backbone interact. energy: -0.002
local terms energy: -158.011065
where:
bonds (distance) C4'-P energy: -29.820
bonds (distance) P-C4' energy: -27.161
flat angles C4'-P-C4' energy: -29.802
flat angles P-C4'-P energy: -23.388
tors. eta vs tors. theta energy: -47.841
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 30
Temperature: 1.050000
Total energy: -555.722252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.722252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.924692 (E_RNA)
where:
Base-Base interactions energy: -397.624
where: short stacking energy: -160.121
Base-Backbone interact. energy: -0.003
local terms energy: -158.297128
where:
bonds (distance) C4'-P energy: -29.649
bonds (distance) P-C4' energy: -24.213
flat angles C4'-P-C4' energy: -29.001
flat angles P-C4'-P energy: -25.141
tors. eta vs tors. theta energy: -50.293
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: 8
=====================================
Write number: 30
Temperature: 1.100000
Total energy: -559.495192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.495192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.926061 (E_RNA)
where:
Base-Base interactions energy: -403.053
where: short stacking energy: -156.552
Base-Backbone interact. energy: -0.002
local terms energy: -156.870700
where:
bonds (distance) C4'-P energy: -24.507
bonds (distance) P-C4' energy: -28.955
flat angles C4'-P-C4' energy: -31.602
flat angles P-C4'-P energy: -22.580
tors. eta vs tors. theta energy: -49.226
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 30
Temperature: 1.150000
Total energy: -527.544486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.544486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.908323 (E_RNA)
where:
Base-Base interactions energy: -384.138
where: short stacking energy: -152.423
Base-Backbone interact. energy: -0.018
local terms energy: -143.752313
where:
bonds (distance) C4'-P energy: -22.621
bonds (distance) P-C4' energy: -28.350
flat angles C4'-P-C4' energy: -31.261
flat angles P-C4'-P energy: -15.961
tors. eta vs tors. theta energy: -45.560
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 30
Temperature: 1.200000
Total energy: -489.231054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.231054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.342672 (E_RNA)
where:
Base-Base interactions energy: -369.484
where: short stacking energy: -141.269
Base-Backbone interact. energy: -0.003
local terms energy: -119.855566
where:
bonds (distance) C4'-P energy: -21.705
bonds (distance) P-C4' energy: -15.492
flat angles C4'-P-C4' energy: -26.926
flat angles P-C4'-P energy: -15.718
tors. eta vs tors. theta energy: -40.014
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: 5
=====================================
Write number: 30
Temperature: 1.250000
Total energy: -467.595717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.595717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.087331 (E_RNA)
where:
Base-Base interactions energy: -348.587
where: short stacking energy: -130.046
Base-Backbone interact. energy: 1.040
local terms energy: -120.540424
where:
bonds (distance) C4'-P energy: -24.025
bonds (distance) P-C4' energy: -26.889
flat angles C4'-P-C4' energy: -24.427
flat angles P-C4'-P energy: -12.974
tors. eta vs tors. theta energy: -32.226
Dist. restrs. and SS energy: 0.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 30
Temperature: 1.300000
Total energy: -415.010387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.010387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.751168 (E_RNA)
where:
Base-Base interactions energy: -292.430
where: short stacking energy: -112.111
Base-Backbone interact. energy: -1.549
local terms energy: -126.772262
where:
bonds (distance) C4'-P energy: -24.206
bonds (distance) P-C4' energy: -25.669
flat angles C4'-P-C4' energy: -24.227
flat angles P-C4'-P energy: -16.508
tors. eta vs tors. theta energy: -36.161
Dist. restrs. and SS energy: 5.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 30
Temperature: 1.350000
Total energy: -348.463671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.463671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.512738 (E_RNA)
where:
Base-Base interactions energy: -257.006
where: short stacking energy: -83.574
Base-Backbone interact. energy: 1.015
local terms energy: -96.522421
where:
bonds (distance) C4'-P energy: -24.699
bonds (distance) P-C4' energy: -22.392
flat angles C4'-P-C4' energy: -8.871
flat angles P-C4'-P energy: -20.672
tors. eta vs tors. theta energy: -19.889
Dist. restrs. and SS energy: 4.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 31
Temperature: 0.900000
Total energy: -568.013849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.013849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.511384 (E_RNA)
where:
Base-Base interactions energy: -406.450
where: short stacking energy: -165.943
Base-Backbone interact. energy: 1.214
local terms energy: -163.275199
where:
bonds (distance) C4'-P energy: -26.613
bonds (distance) P-C4' energy: -31.002
flat angles C4'-P-C4' energy: -34.519
flat angles P-C4'-P energy: -22.392
tors. eta vs tors. theta energy: -48.749
Dist. restrs. and SS energy: 0.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 31
Temperature: 0.950000
Total energy: -553.389456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.389456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.444324 (E_RNA)
where:
Base-Base interactions energy: -390.492
where: short stacking energy: -153.541
Base-Backbone interact. energy: -0.001
local terms energy: -162.951897
where:
bonds (distance) C4'-P energy: -30.096
bonds (distance) P-C4' energy: -26.111
flat angles C4'-P-C4' energy: -29.375
flat angles P-C4'-P energy: -26.551
tors. eta vs tors. theta energy: -50.819
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 31
Temperature: 1.000000
Total energy: -554.676140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.676140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.910689 (E_RNA)
where:
Base-Base interactions energy: -399.194
where: short stacking energy: -159.335
Base-Backbone interact. energy: -0.002
local terms energy: -155.714872
where:
bonds (distance) C4'-P energy: -27.877
bonds (distance) P-C4' energy: -25.639
flat angles C4'-P-C4' energy: -29.290
flat angles P-C4'-P energy: -24.668
tors. eta vs tors. theta energy: -48.241
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 31
Temperature: 1.050000
Total energy: -535.720873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.720873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.093737 (E_RNA)
where:
Base-Base interactions energy: -381.526
where: short stacking energy: -151.267
Base-Backbone interact. energy: -0.389
local terms energy: -154.179202
where:
bonds (distance) C4'-P energy: -28.449
bonds (distance) P-C4' energy: -26.354
flat angles C4'-P-C4' energy: -30.787
flat angles P-C4'-P energy: -21.669
tors. eta vs tors. theta energy: -46.920
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 31
Temperature: 1.100000
Total energy: -540.044857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.044857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.398783 (E_RNA)
where:
Base-Base interactions energy: -389.877
where: short stacking energy: -151.113
Base-Backbone interact. energy: -0.000
local terms energy: -150.521832
where:
bonds (distance) C4'-P energy: -21.689
bonds (distance) P-C4' energy: -29.217
flat angles C4'-P-C4' energy: -27.364
flat angles P-C4'-P energy: -23.558
tors. eta vs tors. theta energy: -48.694
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 31
Temperature: 1.150000
Total energy: -527.136536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.136536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.415626 (E_RNA)
where:
Base-Base interactions energy: -383.281
where: short stacking energy: -145.704
Base-Backbone interact. energy: 0.916
local terms energy: -145.228686
where:
bonds (distance) C4'-P energy: -19.199
bonds (distance) P-C4' energy: -31.344
flat angles C4'-P-C4' energy: -29.817
flat angles P-C4'-P energy: -21.744
tors. eta vs tors. theta energy: -43.126
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 31
Temperature: 1.200000
Total energy: -486.148389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.148389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.675108 (E_RNA)
where:
Base-Base interactions energy: -355.831
where: short stacking energy: -141.294
Base-Backbone interact. energy: -0.009
local terms energy: -130.835635
where:
bonds (distance) C4'-P energy: -24.168
bonds (distance) P-C4' energy: -22.491
flat angles C4'-P-C4' energy: -22.407
flat angles P-C4'-P energy: -18.152
tors. eta vs tors. theta energy: -43.617
Dist. restrs. and SS energy: 0.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 31
Temperature: 1.250000
Total energy: -463.134607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.134607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.019171 (E_RNA)
where:
Base-Base interactions energy: -338.183
where: short stacking energy: -125.009
Base-Backbone interact. energy: -0.792
local terms energy: -125.043964
where:
bonds (distance) C4'-P energy: -27.455
bonds (distance) P-C4' energy: -22.056
flat angles C4'-P-C4' energy: -22.760
flat angles P-C4'-P energy: -13.991
tors. eta vs tors. theta energy: -38.782
Dist. restrs. and SS energy: 0.885 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 31
Temperature: 1.300000
Total energy: -395.321612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.321612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.526373 (E_RNA)
where:
Base-Base interactions energy: -290.493
where: short stacking energy: -109.378
Base-Backbone interact. energy: 0.643
local terms energy: -114.676698
where:
bonds (distance) C4'-P energy: -16.563
bonds (distance) P-C4' energy: -29.394
flat angles C4'-P-C4' energy: -22.170
flat angles P-C4'-P energy: -15.706
tors. eta vs tors. theta energy: -30.844
Dist. restrs. and SS energy: 9.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 31
Temperature: 1.350000
Total energy: -373.542633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.542633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.057751 (E_RNA)
where:
Base-Base interactions energy: -265.088
where: short stacking energy: -96.330
Base-Backbone interact. energy: -1.157
local terms energy: -116.812513
where:
bonds (distance) C4'-P energy: -18.886
bonds (distance) P-C4' energy: -32.476
flat angles C4'-P-C4' energy: -19.278
flat angles P-C4'-P energy: -12.688
tors. eta vs tors. theta energy: -33.485
Dist. restrs. and SS energy: 9.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 32
Temperature: 0.900000
Total energy: -560.705307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.705307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.999538 (E_RNA)
where:
Base-Base interactions energy: -403.938
where: short stacking energy: -157.975
Base-Backbone interact. energy: -0.005
local terms energy: -157.057101
where:
bonds (distance) C4'-P energy: -22.918
bonds (distance) P-C4' energy: -26.739
flat angles C4'-P-C4' energy: -34.047
flat angles P-C4'-P energy: -23.516
tors. eta vs tors. theta energy: -49.836
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 32
Temperature: 0.950000
Total energy: -550.154565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.154565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.268735 (E_RNA)
where:
Base-Base interactions energy: -391.773
where: short stacking energy: -155.511
Base-Backbone interact. energy: -0.012
local terms energy: -158.483634
where:
bonds (distance) C4'-P energy: -29.430
bonds (distance) P-C4' energy: -25.641
flat angles C4'-P-C4' energy: -30.235
flat angles P-C4'-P energy: -27.351
tors. eta vs tors. theta energy: -45.826
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 32
Temperature: 1.000000
Total energy: -558.299897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.299897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.835196 (E_RNA)
where:
Base-Base interactions energy: -399.272
where: short stacking energy: -163.700
Base-Backbone interact. energy: -0.002
local terms energy: -159.561355
where:
bonds (distance) C4'-P energy: -24.223
bonds (distance) P-C4' energy: -32.797
flat angles C4'-P-C4' energy: -28.053
flat angles P-C4'-P energy: -24.739
tors. eta vs tors. theta energy: -49.750
Dist. restrs. and SS energy: 0.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 32
Temperature: 1.050000
Total energy: -542.361449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.361449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.568327 (E_RNA)
where:
Base-Base interactions energy: -392.589
where: short stacking energy: -152.190
Base-Backbone interact. energy: -0.212
local terms energy: -149.767291
where:
bonds (distance) C4'-P energy: -18.481
bonds (distance) P-C4' energy: -25.509
flat angles C4'-P-C4' energy: -31.181
flat angles P-C4'-P energy: -25.617
tors. eta vs tors. theta energy: -48.980
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 32
Temperature: 1.100000
Total energy: -535.860027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.860027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.315769 (E_RNA)
where:
Base-Base interactions energy: -380.665
where: short stacking energy: -149.539
Base-Backbone interact. energy: -0.336
local terms energy: -155.314286
where:
bonds (distance) C4'-P energy: -28.922
bonds (distance) P-C4' energy: -27.497
flat angles C4'-P-C4' energy: -32.377
flat angles P-C4'-P energy: -18.597
tors. eta vs tors. theta energy: -47.922
Dist. restrs. and SS energy: 0.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 32
Temperature: 1.150000
Total energy: -525.756129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.756129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.349136 (E_RNA)
where:
Base-Base interactions energy: -386.108
where: short stacking energy: -147.195
Base-Backbone interact. energy: -0.073
local terms energy: -140.917680
where:
bonds (distance) C4'-P energy: -21.379
bonds (distance) P-C4' energy: -25.446
flat angles C4'-P-C4' energy: -30.569
flat angles P-C4'-P energy: -19.735
tors. eta vs tors. theta energy: -43.788
Dist. restrs. and SS energy: 0.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.750 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 32
Temperature: 1.200000
Total energy: -493.723933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.723933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.444333 (E_RNA)
where:
Base-Base interactions energy: -363.093
where: short stacking energy: -136.246
Base-Backbone interact. energy: -0.003
local terms energy: -131.347955
where:
bonds (distance) C4'-P energy: -17.156
bonds (distance) P-C4' energy: -23.112
flat angles C4'-P-C4' energy: -29.097
flat angles P-C4'-P energy: -23.244
tors. eta vs tors. theta energy: -38.740
Dist. restrs. and SS energy: 0.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 32
Temperature: 1.250000
Total energy: -467.345920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.345920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.840878 (E_RNA)
where:
Base-Base interactions energy: -357.743
where: short stacking energy: -133.697
Base-Backbone interact. energy: -0.206
local terms energy: -109.891131
where:
bonds (distance) C4'-P energy: -16.892
bonds (distance) P-C4' energy: -18.628
flat angles C4'-P-C4' energy: -24.094
flat angles P-C4'-P energy: -12.670
tors. eta vs tors. theta energy: -37.608
Dist. restrs. and SS energy: 0.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 32
Temperature: 1.300000
Total energy: -391.362616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.362616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.625116 (E_RNA)
where:
Base-Base interactions energy: -273.299
where: short stacking energy: -106.957
Base-Backbone interact. energy: -0.789
local terms energy: -123.537376
where:
bonds (distance) C4'-P energy: -25.125
bonds (distance) P-C4' energy: -30.173
flat angles C4'-P-C4' energy: -22.610
flat angles P-C4'-P energy: -13.670
tors. eta vs tors. theta energy: -31.959
Dist. restrs. and SS energy: 6.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 32
Temperature: 1.350000
Total energy: -371.970794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.970794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.737922 (E_RNA)
where:
Base-Base interactions energy: -288.064
where: short stacking energy: -105.727
Base-Backbone interact. energy: -0.387
local terms energy: -88.286183
where:
bonds (distance) C4'-P energy: -19.606
bonds (distance) P-C4' energy: -23.068
flat angles C4'-P-C4' energy: -9.439
flat angles P-C4'-P energy: -9.707
tors. eta vs tors. theta energy: -26.466
Dist. restrs. and SS energy: 4.767 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 33
Temperature: 0.900000
Total energy: -569.823281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.823281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.005436 (E_RNA)
where:
Base-Base interactions energy: -402.835
where: short stacking energy: -159.026
Base-Backbone interact. energy: -0.157
local terms energy: -167.013336
where:
bonds (distance) C4'-P energy: -29.879
bonds (distance) P-C4' energy: -25.700
flat angles C4'-P-C4' energy: -33.621
flat angles P-C4'-P energy: -29.110
tors. eta vs tors. theta energy: -48.704
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 33
Temperature: 0.950000
Total energy: -551.786926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.786926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.971793 (E_RNA)
where:
Base-Base interactions energy: -401.847
where: short stacking energy: -162.033
Base-Backbone interact. energy: -0.165
local terms energy: -149.959733
where:
bonds (distance) C4'-P energy: -21.124
bonds (distance) P-C4' energy: -25.354
flat angles C4'-P-C4' energy: -33.706
flat angles P-C4'-P energy: -21.952
tors. eta vs tors. theta energy: -47.824
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 33
Temperature: 1.000000
Total energy: -542.906550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.906550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.138157 (E_RNA)
where:
Base-Base interactions energy: -394.433
where: short stacking energy: -158.485
Base-Backbone interact. energy: -0.060
local terms energy: -148.645103
where:
bonds (distance) C4'-P energy: -21.849
bonds (distance) P-C4' energy: -28.331
flat angles C4'-P-C4' energy: -25.199
flat angles P-C4'-P energy: -26.395
tors. eta vs tors. theta energy: -46.872
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 33
Temperature: 1.050000
Total energy: -546.570789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.570789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.877526 (E_RNA)
where:
Base-Base interactions energy: -389.164
where: short stacking energy: -155.199
Base-Backbone interact. energy: -0.169
local terms energy: -157.544455
where:
bonds (distance) C4'-P energy: -26.130
bonds (distance) P-C4' energy: -28.903
flat angles C4'-P-C4' energy: -32.789
flat angles P-C4'-P energy: -23.665
tors. eta vs tors. theta energy: -46.058
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 33
Temperature: 1.100000
Total energy: -542.624781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.624781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.862201 (E_RNA)
where:
Base-Base interactions energy: -383.688
where: short stacking energy: -149.844
Base-Backbone interact. energy: -0.059
local terms energy: -159.115913
where:
bonds (distance) C4'-P energy: -25.367
bonds (distance) P-C4' energy: -29.953
flat angles C4'-P-C4' energy: -32.350
flat angles P-C4'-P energy: -24.188
tors. eta vs tors. theta energy: -47.259
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 33
Temperature: 1.150000
Total energy: -528.386179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.386179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.954232 (E_RNA)
where:
Base-Base interactions energy: -376.863
where: short stacking energy: -138.159
Base-Backbone interact. energy: -0.002
local terms energy: -152.387074
where:
bonds (distance) C4'-P energy: -28.130
bonds (distance) P-C4' energy: -25.623
flat angles C4'-P-C4' energy: -30.853
flat angles P-C4'-P energy: -20.999
tors. eta vs tors. theta energy: -46.782
Dist. restrs. and SS energy: 0.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 33
Temperature: 1.200000
Total energy: -483.719219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.719219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.874321 (E_RNA)
where:
Base-Base interactions energy: -357.563
where: short stacking energy: -141.950
Base-Backbone interact. energy: -0.024
local terms energy: -126.287645
where:
bonds (distance) C4'-P energy: -15.178
bonds (distance) P-C4' energy: -24.058
flat angles C4'-P-C4' energy: -25.122
flat angles P-C4'-P energy: -19.566
tors. eta vs tors. theta energy: -42.364
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: 8, replica: 5
=====================================
Write number: 33
Temperature: 1.250000
Total energy: -490.603614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.603614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.214491 (E_RNA)
where:
Base-Base interactions energy: -348.157
where: short stacking energy: -133.898
Base-Backbone interact. energy: -1.031
local terms energy: -142.026696
where:
bonds (distance) C4'-P energy: -19.081
bonds (distance) P-C4' energy: -27.052
flat angles C4'-P-C4' energy: -32.158
flat angles P-C4'-P energy: -16.305
tors. eta vs tors. theta energy: -47.431
Dist. restrs. and SS energy: 0.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 33
Temperature: 1.300000
Total energy: -417.183018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.183018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.524407 (E_RNA)
where:
Base-Base interactions energy: -306.323
where: short stacking energy: -116.446
Base-Backbone interact. energy: -1.439
local terms energy: -115.762214
where:
bonds (distance) C4'-P energy: -23.005
bonds (distance) P-C4' energy: -22.932
flat angles C4'-P-C4' energy: -23.493
flat angles P-C4'-P energy: -11.852
tors. eta vs tors. theta energy: -34.480
Dist. restrs. and SS energy: 6.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 33
Temperature: 1.350000
Total energy: -393.814085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.814085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.630583 (E_RNA)
where:
Base-Base interactions energy: -293.765
where: short stacking energy: -111.290
Base-Backbone interact. energy: -1.265
local terms energy: -110.599876
where:
bonds (distance) C4'-P energy: -21.783
bonds (distance) P-C4' energy: -22.967
flat angles C4'-P-C4' energy: -17.863
flat angles P-C4'-P energy: -20.055
tors. eta vs tors. theta energy: -27.931
Dist. restrs. and SS energy: 11.816 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 34
Temperature: 0.900000
Total energy: -562.709670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.709670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.997499 (E_RNA)
where:
Base-Base interactions energy: -402.998
where: short stacking energy: -159.999
Base-Backbone interact. energy: -0.419
local terms energy: -159.580158
where:
bonds (distance) C4'-P energy: -24.716
bonds (distance) P-C4' energy: -29.339
flat angles C4'-P-C4' energy: -32.536
flat angles P-C4'-P energy: -24.177
tors. eta vs tors. theta energy: -48.813
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 34
Temperature: 0.950000
Total energy: -554.173842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.173842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.234460 (E_RNA)
where:
Base-Base interactions energy: -392.333
where: short stacking energy: -149.911
Base-Backbone interact. energy: -0.043
local terms energy: -161.858193
where:
bonds (distance) C4'-P energy: -25.726
bonds (distance) P-C4' energy: -33.940
flat angles C4'-P-C4' energy: -31.484
flat angles P-C4'-P energy: -22.222
tors. eta vs tors. theta energy: -48.485
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 34
Temperature: 1.000000
Total energy: -552.537065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.537065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.896025 (E_RNA)
where:
Base-Base interactions energy: -389.632
where: short stacking energy: -155.971
Base-Backbone interact. energy: -0.004
local terms energy: -163.260232
where:
bonds (distance) C4'-P energy: -25.678
bonds (distance) P-C4' energy: -29.691
flat angles C4'-P-C4' energy: -35.801
flat angles P-C4'-P energy: -23.317
tors. eta vs tors. theta energy: -48.773
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 34
Temperature: 1.050000
Total energy: -540.971247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.971247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.334254 (E_RNA)
where:
Base-Base interactions energy: -385.728
where: short stacking energy: -150.887
Base-Backbone interact. energy: -0.003
local terms energy: -155.603824
where:
bonds (distance) C4'-P energy: -29.386
bonds (distance) P-C4' energy: -29.427
flat angles C4'-P-C4' energy: -26.371
flat angles P-C4'-P energy: -21.380
tors. eta vs tors. theta energy: -49.040
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 34
Temperature: 1.100000
Total energy: -538.010894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.010894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.097632 (E_RNA)
where:
Base-Base interactions energy: -384.502
where: short stacking energy: -147.458
Base-Backbone interact. energy: -0.602
local terms energy: -154.706216
where:
bonds (distance) C4'-P energy: -28.325
bonds (distance) P-C4' energy: -29.058
flat angles C4'-P-C4' energy: -30.922
flat angles P-C4'-P energy: -20.017
tors. eta vs tors. theta energy: -46.385
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.713 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 34
Temperature: 1.150000
Total energy: -534.597925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.597925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.879594 (E_RNA)
where:
Base-Base interactions energy: -372.399
where: short stacking energy: -145.759
Base-Backbone interact. energy: -0.000
local terms energy: -162.480368
where:
bonds (distance) C4'-P energy: -29.647
bonds (distance) P-C4' energy: -30.419
flat angles C4'-P-C4' energy: -30.202
flat angles P-C4'-P energy: -24.419
tors. eta vs tors. theta energy: -47.794
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 34
Temperature: 1.200000
Total energy: -501.349412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.349412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.877671 (E_RNA)
where:
Base-Base interactions energy: -366.734
where: short stacking energy: -136.061
Base-Backbone interact. energy: -0.030
local terms energy: -135.113323
where:
bonds (distance) C4'-P energy: -21.780
bonds (distance) P-C4' energy: -32.132
flat angles C4'-P-C4' energy: -24.312
flat angles P-C4'-P energy: -17.832
tors. eta vs tors. theta energy: -39.058
Dist. restrs. and SS energy: 0.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 34
Temperature: 1.250000
Total energy: -493.879755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.879755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.084910 (E_RNA)
where:
Base-Base interactions energy: -358.115
where: short stacking energy: -138.947
Base-Backbone interact. energy: -0.586
local terms energy: -136.153261
where:
bonds (distance) C4'-P energy: -19.052
bonds (distance) P-C4' energy: -28.124
flat angles C4'-P-C4' energy: -26.007
flat angles P-C4'-P energy: -18.940
tors. eta vs tors. theta energy: -44.030
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.769 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 34
Temperature: 1.300000
Total energy: -418.730848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.730848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.849820 (E_RNA)
where:
Base-Base interactions energy: -296.522
where: short stacking energy: -110.818
Base-Backbone interact. energy: -1.069
local terms energy: -126.258600
where:
bonds (distance) C4'-P energy: -27.622
bonds (distance) P-C4' energy: -22.607
flat angles C4'-P-C4' energy: -25.682
flat angles P-C4'-P energy: -19.234
tors. eta vs tors. theta energy: -31.113
Dist. restrs. and SS energy: 5.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 34
Temperature: 1.350000
Total energy: -409.451993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.451993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.272912 (E_RNA)
where:
Base-Base interactions energy: -291.849
where: short stacking energy: -109.431
Base-Backbone interact. energy: -2.179
local terms energy: -121.244618
where:
bonds (distance) C4'-P energy: -23.958
bonds (distance) P-C4' energy: -29.111
flat angles C4'-P-C4' energy: -20.559
flat angles P-C4'-P energy: -15.807
tors. eta vs tors. theta energy: -31.810
Dist. restrs. and SS energy: 5.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 35
Temperature: 0.900000
Total energy: -565.705078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.705078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.816969 (E_RNA)
where:
Base-Base interactions energy: -407.116
where: short stacking energy: -163.886
Base-Backbone interact. energy: -0.211
local terms energy: -161.094752
where:
bonds (distance) C4'-P energy: -29.054
bonds (distance) P-C4' energy: -28.393
flat angles C4'-P-C4' energy: -32.683
flat angles P-C4'-P energy: -24.335
tors. eta vs tors. theta energy: -46.630
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.604 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 35
Temperature: 0.950000
Total energy: -555.932311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.932311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.129218 (E_RNA)
where:
Base-Base interactions energy: -395.610
where: short stacking energy: -156.187
Base-Backbone interact. energy: -0.002
local terms energy: -160.517643
where:
bonds (distance) C4'-P energy: -28.250
bonds (distance) P-C4' energy: -28.522
flat angles C4'-P-C4' energy: -28.908
flat angles P-C4'-P energy: -25.984
tors. eta vs tors. theta energy: -48.853
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 35
Temperature: 1.000000
Total energy: -545.854051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.854051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.040404 (E_RNA)
where:
Base-Base interactions energy: -389.028
where: short stacking energy: -151.034
Base-Backbone interact. energy: -0.001
local terms energy: -157.011264
where:
bonds (distance) C4'-P energy: -24.750
bonds (distance) P-C4' energy: -29.014
flat angles C4'-P-C4' energy: -32.701
flat angles P-C4'-P energy: -24.998
tors. eta vs tors. theta energy: -45.549
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: 6
=====================================
Write number: 35
Temperature: 1.050000
Total energy: -547.496670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.496670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.756555 (E_RNA)
where:
Base-Base interactions energy: -392.945
where: short stacking energy: -156.887
Base-Backbone interact. energy: -0.050
local terms energy: -154.761774
where:
bonds (distance) C4'-P energy: -28.107
bonds (distance) P-C4' energy: -28.185
flat angles C4'-P-C4' energy: -30.505
flat angles P-C4'-P energy: -21.969
tors. eta vs tors. theta energy: -45.997
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 35
Temperature: 1.100000
Total energy: -536.906227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.906227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.156919 (E_RNA)
where:
Base-Base interactions energy: -383.761
where: short stacking energy: -147.395
Base-Backbone interact. energy: -0.005
local terms energy: -153.391195
where:
bonds (distance) C4'-P energy: -30.180
bonds (distance) P-C4' energy: -20.133
flat angles C4'-P-C4' energy: -30.537
flat angles P-C4'-P energy: -24.727
tors. eta vs tors. theta energy: -47.815
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 35
Temperature: 1.150000
Total energy: -497.812357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.812357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.035259 (E_RNA)
where:
Base-Base interactions energy: -363.618
where: short stacking energy: -139.777
Base-Backbone interact. energy: -0.178
local terms energy: -134.238879
where:
bonds (distance) C4'-P energy: -18.789
bonds (distance) P-C4' energy: -26.892
flat angles C4'-P-C4' energy: -29.216
flat angles P-C4'-P energy: -18.425
tors. eta vs tors. theta energy: -40.917
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 35
Temperature: 1.200000
Total energy: -520.840326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.840326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.235266 (E_RNA)
where:
Base-Base interactions energy: -376.609
where: short stacking energy: -142.803
Base-Backbone interact. energy: -0.446
local terms energy: -144.180320
where:
bonds (distance) C4'-P energy: -25.681
bonds (distance) P-C4' energy: -25.346
flat angles C4'-P-C4' energy: -25.981
flat angles P-C4'-P energy: -24.695
tors. eta vs tors. theta energy: -42.476
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 35
Temperature: 1.250000
Total energy: -503.719343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.719343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.305988 (E_RNA)
where:
Base-Base interactions energy: -364.895
where: short stacking energy: -142.504
Base-Backbone interact. energy: -0.316
local terms energy: -139.095073
where:
bonds (distance) C4'-P energy: -13.929
bonds (distance) P-C4' energy: -27.865
flat angles C4'-P-C4' energy: -30.360
flat angles P-C4'-P energy: -23.580
tors. eta vs tors. theta energy: -43.361
Dist. restrs. and SS energy: 0.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 35
Temperature: 1.300000
Total energy: -422.167268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.167268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.543505 (E_RNA)
where:
Base-Base interactions energy: -303.213
where: short stacking energy: -121.212
Base-Backbone interact. energy: 0.447
local terms energy: -123.777079
where:
bonds (distance) C4'-P energy: -19.378
bonds (distance) P-C4' energy: -27.645
flat angles C4'-P-C4' energy: -26.086
flat angles P-C4'-P energy: -12.436
tors. eta vs tors. theta energy: -38.232
Dist. restrs. and SS energy: 4.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 35
Temperature: 1.350000
Total energy: -402.844555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.844555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.694415 (E_RNA)
where:
Base-Base interactions energy: -296.444
where: short stacking energy: -108.655
Base-Backbone interact. energy: -1.099
local terms energy: -112.151192
where:
bonds (distance) C4'-P energy: -22.152
bonds (distance) P-C4' energy: -17.419
flat angles C4'-P-C4' energy: -21.581
flat angles P-C4'-P energy: -15.869
tors. eta vs tors. theta energy: -35.129
Dist. restrs. and SS energy: 6.850 (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: 2
=====================================
Write number: 36
Temperature: 0.900000
Total energy: -564.974753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.974753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.616575 (E_RNA)
where:
Base-Base interactions energy: -403.096
where: short stacking energy: -159.752
Base-Backbone interact. energy: -0.001
local terms energy: -162.519843
where:
bonds (distance) C4'-P energy: -26.840
bonds (distance) P-C4' energy: -28.645
flat angles C4'-P-C4' energy: -32.889
flat angles P-C4'-P energy: -25.250
tors. eta vs tors. theta energy: -48.897
Dist. restrs. and SS energy: 0.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 36
Temperature: 0.950000
Total energy: -555.683989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.683989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.953404 (E_RNA)
where:
Base-Base interactions energy: -395.152
where: short stacking energy: -158.731
Base-Backbone interact. energy: -0.008
local terms energy: -160.793330
where:
bonds (distance) C4'-P energy: -30.356
bonds (distance) P-C4' energy: -29.243
flat angles C4'-P-C4' energy: -31.894
flat angles P-C4'-P energy: -20.658
tors. eta vs tors. theta energy: -48.642
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 36
Temperature: 1.000000
Total energy: -541.557397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.557397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.070690 (E_RNA)
where:
Base-Base interactions energy: -378.081
where: short stacking energy: -155.432
Base-Backbone interact. energy: -0.622
local terms energy: -163.367170
where:
bonds (distance) C4'-P energy: -30.965
bonds (distance) P-C4' energy: -32.028
flat angles C4'-P-C4' energy: -31.757
flat angles P-C4'-P energy: -19.841
tors. eta vs tors. theta energy: -48.776
Dist. restrs. and SS energy: 0.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 36
Temperature: 1.050000
Total energy: -546.425040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.425040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.833440 (E_RNA)
where:
Base-Base interactions energy: -398.952
where: short stacking energy: -155.638
Base-Backbone interact. energy: -0.017
local terms energy: -150.761958
where:
bonds (distance) C4'-P energy: -22.943
bonds (distance) P-C4' energy: -25.288
flat angles C4'-P-C4' energy: -32.275
flat angles P-C4'-P energy: -20.579
tors. eta vs tors. theta energy: -49.677
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.898 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 36
Temperature: 1.100000
Total energy: -547.961674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.961674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.384518 (E_RNA)
where:
Base-Base interactions energy: -381.934
where: short stacking energy: -155.042
Base-Backbone interact. energy: -0.609
local terms energy: -165.841481
where:
bonds (distance) C4'-P energy: -29.256
bonds (distance) P-C4' energy: -30.537
flat angles C4'-P-C4' energy: -31.437
flat angles P-C4'-P energy: -25.372
tors. eta vs tors. theta energy: -49.239
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 36
Temperature: 1.150000
Total energy: -491.479811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.479811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.395769 (E_RNA)
where:
Base-Base interactions energy: -365.890
where: short stacking energy: -142.907
Base-Backbone interact. energy: -0.004
local terms energy: -126.727940
where:
bonds (distance) C4'-P energy: -18.225
bonds (distance) P-C4' energy: -28.691
flat angles C4'-P-C4' energy: -23.796
flat angles P-C4'-P energy: -17.285
tors. eta vs tors. theta energy: -38.732
Dist. restrs. and SS energy: 0.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 36
Temperature: 1.200000
Total energy: -502.918221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.918221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.443430 (E_RNA)
where:
Base-Base interactions energy: -359.089
where: short stacking energy: -138.859
Base-Backbone interact. energy: -0.160
local terms energy: -145.308494
where:
bonds (distance) C4'-P energy: -20.450
bonds (distance) P-C4' energy: -28.234
flat angles C4'-P-C4' energy: -24.708
flat angles P-C4'-P energy: -25.954
tors. eta vs tors. theta energy: -45.962
Dist. restrs. and SS energy: 0.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.114 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 36
Temperature: 1.250000
Total energy: -502.363138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.363138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.268476 (E_RNA)
where:
Base-Base interactions energy: -362.966
where: short stacking energy: -138.379
Base-Backbone interact. energy: -0.018
local terms energy: -140.284790
where:
bonds (distance) C4'-P energy: -17.308
bonds (distance) P-C4' energy: -33.276
flat angles C4'-P-C4' energy: -26.553
flat angles P-C4'-P energy: -16.128
tors. eta vs tors. theta energy: -47.020
Dist. restrs. and SS energy: 0.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 36
Temperature: 1.300000
Total energy: -395.778042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.778042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.065623 (E_RNA)
where:
Base-Base interactions energy: -294.422
where: short stacking energy: -107.789
Base-Backbone interact. energy: -1.227
local terms energy: -105.416562
where:
bonds (distance) C4'-P energy: -27.295
bonds (distance) P-C4' energy: -13.920
flat angles C4'-P-C4' energy: -24.944
flat angles P-C4'-P energy: -13.115
tors. eta vs tors. theta energy: -26.142
Dist. restrs. and SS energy: 5.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 36
Temperature: 1.350000
Total energy: -376.358475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.358475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.044188 (E_RNA)
where:
Base-Base interactions energy: -273.737
where: short stacking energy: -105.650
Base-Backbone interact. energy: -1.624
local terms energy: -108.683249
where:
bonds (distance) C4'-P energy: -22.578
bonds (distance) P-C4' energy: -25.072
flat angles C4'-P-C4' energy: -17.826
flat angles P-C4'-P energy: -9.477
tors. eta vs tors. theta energy: -33.730
Dist. restrs. and SS energy: 7.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 37
Temperature: 0.900000
Total energy: -562.294632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.294632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.360469 (E_RNA)
where:
Base-Base interactions energy: -401.485
where: short stacking energy: -159.606
Base-Backbone interact. energy: -0.000
local terms energy: -160.875156
where:
bonds (distance) C4'-P energy: -19.449
bonds (distance) P-C4' energy: -31.766
flat angles C4'-P-C4' energy: -33.494
flat angles P-C4'-P energy: -26.435
tors. eta vs tors. theta energy: -49.731
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: 10
=====================================
Write number: 37
Temperature: 0.950000
Total energy: -554.203129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.203129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.456420 (E_RNA)
where:
Base-Base interactions energy: -394.207
where: short stacking energy: -159.279
Base-Backbone interact. energy: -0.041
local terms energy: -160.208095
where:
bonds (distance) C4'-P energy: -29.707
bonds (distance) P-C4' energy: -27.956
flat angles C4'-P-C4' energy: -30.387
flat angles P-C4'-P energy: -22.179
tors. eta vs tors. theta energy: -49.979
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: 1
=====================================
Write number: 37
Temperature: 1.000000
Total energy: -553.542043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.542043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.694437 (E_RNA)
where:
Base-Base interactions energy: -397.032
where: short stacking energy: -158.573
Base-Backbone interact. energy: -0.011
local terms energy: -157.396629
where:
bonds (distance) C4'-P energy: -25.626
bonds (distance) P-C4' energy: -30.426
flat angles C4'-P-C4' energy: -33.929
flat angles P-C4'-P energy: -20.315
tors. eta vs tors. theta energy: -47.101
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.745 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 37
Temperature: 1.050000
Total energy: -551.604029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.604029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.844627 (E_RNA)
where:
Base-Base interactions energy: -400.101
where: short stacking energy: -160.154
Base-Backbone interact. energy: -0.002
local terms energy: -151.742179
where:
bonds (distance) C4'-P energy: -27.083
bonds (distance) P-C4' energy: -27.985
flat angles C4'-P-C4' energy: -29.150
flat angles P-C4'-P energy: -18.724
tors. eta vs tors. theta energy: -48.800
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 37
Temperature: 1.100000
Total energy: -541.772314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.772314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.107150 (E_RNA)
where:
Base-Base interactions energy: -393.422
where: short stacking energy: -154.436
Base-Backbone interact. energy: -0.239
local terms energy: -148.446195
where:
bonds (distance) C4'-P energy: -21.444
bonds (distance) P-C4' energy: -28.456
flat angles C4'-P-C4' energy: -27.203
flat angles P-C4'-P energy: -24.756
tors. eta vs tors. theta energy: -46.586
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 37
Temperature: 1.150000
Total energy: -527.516527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.516527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.566991 (E_RNA)
where:
Base-Base interactions energy: -382.086
where: short stacking energy: -151.439
Base-Backbone interact. energy: -0.018
local terms energy: -149.030885
where:
bonds (distance) C4'-P energy: -26.317
bonds (distance) P-C4' energy: -26.138
flat angles C4'-P-C4' energy: -30.941
flat angles P-C4'-P energy: -17.055
tors. eta vs tors. theta energy: -48.580
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.568 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 37
Temperature: 1.200000
Total energy: -488.854659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.854659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.095958 (E_RNA)
where:
Base-Base interactions energy: -341.018
where: short stacking energy: -139.524
Base-Backbone interact. energy: -0.016
local terms energy: -149.062453
where:
bonds (distance) C4'-P energy: -27.319
bonds (distance) P-C4' energy: -25.341
flat angles C4'-P-C4' energy: -29.860
flat angles P-C4'-P energy: -21.998
tors. eta vs tors. theta energy: -44.545
Dist. restrs. and SS energy: 1.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 37
Temperature: 1.250000
Total energy: -505.991161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.991161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.480795 (E_RNA)
where:
Base-Base interactions energy: -365.174
where: short stacking energy: -136.235
Base-Backbone interact. energy: -0.002
local terms energy: -141.305023
where:
bonds (distance) C4'-P energy: -19.616
bonds (distance) P-C4' energy: -22.924
flat angles C4'-P-C4' energy: -30.235
flat angles P-C4'-P energy: -22.071
tors. eta vs tors. theta energy: -46.460
Dist. restrs. and SS energy: 0.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 37
Temperature: 1.300000
Total energy: -394.403026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.403026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.336414 (E_RNA)
where:
Base-Base interactions energy: -286.825
where: short stacking energy: -103.213
Base-Backbone interact. energy: 1.636
local terms energy: -113.146743
where:
bonds (distance) C4'-P energy: -15.856
bonds (distance) P-C4' energy: -22.175
flat angles C4'-P-C4' energy: -24.362
flat angles P-C4'-P energy: -19.472
tors. eta vs tors. theta energy: -31.281
Dist. restrs. and SS energy: 3.933 (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: 3
=====================================
Write number: 37
Temperature: 1.350000
Total energy: -394.081599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.081599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.955507 (E_RNA)
where:
Base-Base interactions energy: -281.182
where: short stacking energy: -106.989
Base-Backbone interact. energy: -0.359
local terms energy: -124.414640
where:
bonds (distance) C4'-P energy: -26.370
bonds (distance) P-C4' energy: -29.121
flat angles C4'-P-C4' energy: -27.360
flat angles P-C4'-P energy: -8.225
tors. eta vs tors. theta energy: -33.338
Dist. restrs. and SS energy: 11.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 38
Temperature: 0.900000
Total energy: -556.343749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.343749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.473645 (E_RNA)
where:
Base-Base interactions energy: -388.767
where: short stacking energy: -152.686
Base-Backbone interact. energy: -0.000
local terms energy: -167.706567
where:
bonds (distance) C4'-P energy: -27.639
bonds (distance) P-C4' energy: -28.514
flat angles C4'-P-C4' energy: -34.765
flat angles P-C4'-P energy: -25.938
tors. eta vs tors. theta energy: -50.850
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 38
Temperature: 0.950000
Total energy: -557.253222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.253222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.413118 (E_RNA)
where:
Base-Base interactions energy: -396.735
where: short stacking energy: -157.635
Base-Backbone interact. energy: -0.123
local terms energy: -160.834038
where:
bonds (distance) C4'-P energy: -27.976
bonds (distance) P-C4' energy: -27.833
flat angles C4'-P-C4' energy: -31.235
flat angles P-C4'-P energy: -24.768
tors. eta vs tors. theta energy: -49.023
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 38
Temperature: 1.000000
Total energy: -557.827212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.827212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.038677 (E_RNA)
where:
Base-Base interactions energy: -395.031
where: short stacking energy: -156.992
Base-Backbone interact. energy: -0.003
local terms energy: -163.004072
where:
bonds (distance) C4'-P energy: -28.457
bonds (distance) P-C4' energy: -30.962
flat angles C4'-P-C4' energy: -32.018
flat angles P-C4'-P energy: -22.141
tors. eta vs tors. theta energy: -49.426
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 38
Temperature: 1.050000
Total energy: -534.739548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.739548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.928095 (E_RNA)
where:
Base-Base interactions energy: -376.273
where: short stacking energy: -145.539
Base-Backbone interact. energy: -0.006
local terms energy: -159.721217
where:
bonds (distance) C4'-P energy: -26.708
bonds (distance) P-C4' energy: -27.190
flat angles C4'-P-C4' energy: -32.794
flat angles P-C4'-P energy: -23.943
tors. eta vs tors. theta energy: -49.087
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.072 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 38
Temperature: 1.100000
Total energy: -535.380770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.380770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.248804 (E_RNA)
where:
Base-Base interactions energy: -383.282
where: short stacking energy: -155.587
Base-Backbone interact. energy: -0.002
local terms energy: -152.964471
where:
bonds (distance) C4'-P energy: -26.979
bonds (distance) P-C4' energy: -24.641
flat angles C4'-P-C4' energy: -29.891
flat angles P-C4'-P energy: -24.167
tors. eta vs tors. theta energy: -47.287
Dist. restrs. and SS energy: 0.868 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 38
Temperature: 1.150000
Total energy: -534.617313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.617313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.664963 (E_RNA)
where:
Base-Base interactions energy: -393.887
where: short stacking energy: -154.945
Base-Backbone interact. energy: -0.004
local terms energy: -141.297130
where:
bonds (distance) C4'-P energy: -20.712
bonds (distance) P-C4' energy: -23.467
flat angles C4'-P-C4' energy: -29.040
flat angles P-C4'-P energy: -20.187
tors. eta vs tors. theta energy: -47.892
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 38
Temperature: 1.200000
Total energy: -504.298541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.298541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.419207 (E_RNA)
where:
Base-Base interactions energy: -372.083
where: short stacking energy: -143.971
Base-Backbone interact. energy: -0.091
local terms energy: -132.244913
where:
bonds (distance) C4'-P energy: -23.744
bonds (distance) P-C4' energy: -16.209
flat angles C4'-P-C4' energy: -23.732
flat angles P-C4'-P energy: -24.921
tors. eta vs tors. theta energy: -43.639
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 38
Temperature: 1.250000
Total energy: -485.069745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.069745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.222332 (E_RNA)
where:
Base-Base interactions energy: -344.550
where: short stacking energy: -127.649
Base-Backbone interact. energy: -0.003
local terms energy: -140.669349
where:
bonds (distance) C4'-P energy: -28.126
bonds (distance) P-C4' energy: -23.553
flat angles C4'-P-C4' energy: -27.930
flat angles P-C4'-P energy: -20.174
tors. eta vs tors. theta energy: -40.887
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 38
Temperature: 1.300000
Total energy: -421.725385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.725385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.572646 (E_RNA)
where:
Base-Base interactions energy: -298.485
where: short stacking energy: -114.539
Base-Backbone interact. energy: -0.622
local terms energy: -127.464845
where:
bonds (distance) C4'-P energy: -26.253
bonds (distance) P-C4' energy: -30.914
flat angles C4'-P-C4' energy: -24.182
flat angles P-C4'-P energy: -14.229
tors. eta vs tors. theta energy: -31.887
Dist. restrs. and SS energy: 4.847 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 38
Temperature: 1.350000
Total energy: -410.507624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.507624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.864301 (E_RNA)
where:
Base-Base interactions energy: -288.921
where: short stacking energy: -110.938
Base-Backbone interact. energy: -0.587
local terms energy: -127.356409
where:
bonds (distance) C4'-P energy: -19.124
bonds (distance) P-C4' energy: -23.616
flat angles C4'-P-C4' energy: -30.220
flat angles P-C4'-P energy: -20.191
tors. eta vs tors. theta energy: -34.205
Dist. restrs. and SS energy: 6.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 39
Temperature: 0.900000
Total energy: -559.385780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.385780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.550631 (E_RNA)
where:
Base-Base interactions energy: -392.375
where: short stacking energy: -159.167
Base-Backbone interact. energy: -0.238
local terms energy: -166.937506
where:
bonds (distance) C4'-P energy: -30.123
bonds (distance) P-C4' energy: -28.463
flat angles C4'-P-C4' energy: -35.251
flat angles P-C4'-P energy: -22.704
tors. eta vs tors. theta energy: -50.397
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 39
Temperature: 0.950000
Total energy: -556.369840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.369840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.745185 (E_RNA)
where:
Base-Base interactions energy: -400.303
where: short stacking energy: -158.046
Base-Backbone interact. energy: -0.002
local terms energy: -156.439884
where:
bonds (distance) C4'-P energy: -22.712
bonds (distance) P-C4' energy: -24.466
flat angles C4'-P-C4' energy: -34.130
flat angles P-C4'-P energy: -25.743
tors. eta vs tors. theta energy: -49.390
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 39
Temperature: 1.000000
Total energy: -549.715305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.715305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.112222 (E_RNA)
where:
Base-Base interactions energy: -393.761
where: short stacking energy: -157.294
Base-Backbone interact. energy: -0.000
local terms energy: -156.350400
where:
bonds (distance) C4'-P energy: -26.389
bonds (distance) P-C4' energy: -28.978
flat angles C4'-P-C4' energy: -29.147
flat angles P-C4'-P energy: -23.524
tors. eta vs tors. theta energy: -48.312
Dist. restrs. and SS energy: 0.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 39
Temperature: 1.050000
Total energy: -534.800062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.800062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.073857 (E_RNA)
where:
Base-Base interactions energy: -392.989
where: short stacking energy: -152.675
Base-Backbone interact. energy: -0.003
local terms energy: -142.081393
where:
bonds (distance) C4'-P energy: -16.385
bonds (distance) P-C4' energy: -23.307
flat angles C4'-P-C4' energy: -32.101
flat angles P-C4'-P energy: -23.843
tors. eta vs tors. theta energy: -46.446
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 39
Temperature: 1.100000
Total energy: -535.952466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.952466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.199537 (E_RNA)
where:
Base-Base interactions energy: -395.300
where: short stacking energy: -157.299
Base-Backbone interact. energy: -0.058
local terms energy: -140.840895
where:
bonds (distance) C4'-P energy: -24.014
bonds (distance) P-C4' energy: -31.032
flat angles C4'-P-C4' energy: -20.417
flat angles P-C4'-P energy: -18.294
tors. eta vs tors. theta energy: -47.083
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 39
Temperature: 1.150000
Total energy: -531.013776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.013776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.427746 (E_RNA)
where:
Base-Base interactions energy: -383.274
where: short stacking energy: -153.635
Base-Backbone interact. energy: -0.003
local terms energy: -148.151089
where:
bonds (distance) C4'-P energy: -24.844
bonds (distance) P-C4' energy: -21.614
flat angles C4'-P-C4' energy: -32.074
flat angles P-C4'-P energy: -24.166
tors. eta vs tors. theta energy: -45.453
Dist. restrs. and SS energy: 0.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 39
Temperature: 1.200000
Total energy: -521.906793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.906793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.987598 (E_RNA)
where:
Base-Base interactions energy: -374.397
where: short stacking energy: -143.260
Base-Backbone interact. energy: -0.112
local terms energy: -148.070032
where:
bonds (distance) C4'-P energy: -24.463
bonds (distance) P-C4' energy: -28.343
flat angles C4'-P-C4' energy: -29.112
flat angles P-C4'-P energy: -18.181
tors. eta vs tors. theta energy: -47.971
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 39
Temperature: 1.250000
Total energy: -481.842823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.842823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.358585 (E_RNA)
where:
Base-Base interactions energy: -354.350
where: short stacking energy: -139.671
Base-Backbone interact. energy: 0.115
local terms energy: -128.123459
where:
bonds (distance) C4'-P energy: -21.034
bonds (distance) P-C4' energy: -19.508
flat angles C4'-P-C4' energy: -29.902
flat angles P-C4'-P energy: -19.221
tors. eta vs tors. theta energy: -38.459
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: 3
=====================================
Write number: 39
Temperature: 1.300000
Total energy: -395.030295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.030295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.344820 (E_RNA)
where:
Base-Base interactions energy: -287.492
where: short stacking energy: -111.395
Base-Backbone interact. energy: -0.027
local terms energy: -110.825958
where:
bonds (distance) C4'-P energy: -20.935
bonds (distance) P-C4' energy: -21.531
flat angles C4'-P-C4' energy: -27.024
flat angles P-C4'-P energy: -10.768
tors. eta vs tors. theta energy: -30.568
Dist. restrs. and SS energy: 3.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 39
Temperature: 1.350000
Total energy: -395.896985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.896985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.461966 (E_RNA)
where:
Base-Base interactions energy: -284.051
where: short stacking energy: -109.632
Base-Backbone interact. energy: -0.383
local terms energy: -116.028243
where:
bonds (distance) C4'-P energy: -17.710
bonds (distance) P-C4' energy: -23.180
flat angles C4'-P-C4' energy: -25.596
flat angles P-C4'-P energy: -16.526
tors. eta vs tors. theta energy: -33.017
Dist. restrs. and SS energy: 4.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 40
Temperature: 0.900000
Total energy: -566.334474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.334474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.433155 (E_RNA)
where:
Base-Base interactions energy: -402.916
where: short stacking energy: -162.153
Base-Backbone interact. energy: -0.002
local terms energy: -163.515143
where:
bonds (distance) C4'-P energy: -26.822
bonds (distance) P-C4' energy: -29.394
flat angles C4'-P-C4' energy: -33.349
flat angles P-C4'-P energy: -24.447
tors. eta vs tors. theta energy: -49.503
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 40
Temperature: 0.950000
Total energy: -559.318775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.318775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.489839 (E_RNA)
where:
Base-Base interactions energy: -395.433
where: short stacking energy: -157.009
Base-Backbone interact. energy: -0.077
local terms energy: -163.980014
where:
bonds (distance) C4'-P energy: -27.356
bonds (distance) P-C4' energy: -30.127
flat angles C4'-P-C4' energy: -31.007
flat angles P-C4'-P energy: -25.185
tors. eta vs tors. theta energy: -50.305
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 40
Temperature: 1.000000
Total energy: -566.059874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.059874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.335007 (E_RNA)
where:
Base-Base interactions energy: -396.835
where: short stacking energy: -157.866
Base-Backbone interact. energy: -0.042
local terms energy: -169.458099
where:
bonds (distance) C4'-P energy: -24.760
bonds (distance) P-C4' energy: -31.707
flat angles C4'-P-C4' energy: -34.511
flat angles P-C4'-P energy: -27.290
tors. eta vs tors. theta energy: -51.189
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 40
Temperature: 1.050000
Total energy: -537.056918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.056918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.221795 (E_RNA)
where:
Base-Base interactions energy: -378.609
where: short stacking energy: -151.087
Base-Backbone interact. energy: 0.556
local terms energy: -159.168323
where:
bonds (distance) C4'-P energy: -24.745
bonds (distance) P-C4' energy: -33.369
flat angles C4'-P-C4' energy: -30.857
flat angles P-C4'-P energy: -20.113
tors. eta vs tors. theta energy: -50.084
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 40
Temperature: 1.100000
Total energy: -540.853857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.853857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.194353 (E_RNA)
where:
Base-Base interactions energy: -389.626
where: short stacking energy: -150.504
Base-Backbone interact. energy: -0.158
local terms energy: -151.758166
where:
bonds (distance) C4'-P energy: -25.600
bonds (distance) P-C4' energy: -27.608
flat angles C4'-P-C4' energy: -30.532
flat angles P-C4'-P energy: -23.422
tors. eta vs tors. theta energy: -44.597
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 40
Temperature: 1.150000
Total energy: -524.849843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.849843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.738926 (E_RNA)
where:
Base-Base interactions energy: -374.346
where: short stacking energy: -140.670
Base-Backbone interact. energy: -0.042
local terms energy: -151.350261
where:
bonds (distance) C4'-P energy: -26.325
bonds (distance) P-C4' energy: -24.495
flat angles C4'-P-C4' energy: -29.268
flat angles P-C4'-P energy: -25.899
tors. eta vs tors. theta energy: -45.364
Dist. restrs. and SS energy: 0.889 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 40
Temperature: 1.200000
Total energy: -495.829602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.829602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.293519 (E_RNA)
where:
Base-Base interactions energy: -364.389
where: short stacking energy: -136.457
Base-Backbone interact. energy: -0.196
local terms energy: -131.708096
where:
bonds (distance) C4'-P energy: -25.242
bonds (distance) P-C4' energy: -15.706
flat angles C4'-P-C4' energy: -30.911
flat angles P-C4'-P energy: -12.616
tors. eta vs tors. theta energy: -47.234
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 40
Temperature: 1.250000
Total energy: -479.304372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.304372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.099616 (E_RNA)
where:
Base-Base interactions energy: -350.236
where: short stacking energy: -134.624
Base-Backbone interact. energy: -0.053
local terms energy: -129.810238
where:
bonds (distance) C4'-P energy: -20.323
bonds (distance) P-C4' energy: -20.811
flat angles C4'-P-C4' energy: -30.863
flat angles P-C4'-P energy: -20.092
tors. eta vs tors. theta energy: -37.721
Dist. restrs. and SS energy: 0.795 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 40
Temperature: 1.300000
Total energy: -413.952668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.952668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.289869 (E_RNA)
where:
Base-Base interactions energy: -296.888
where: short stacking energy: -112.159
Base-Backbone interact. energy: -2.161
local terms energy: -121.241464
where:
bonds (distance) C4'-P energy: -23.114
bonds (distance) P-C4' energy: -26.855
flat angles C4'-P-C4' energy: -24.644
flat angles P-C4'-P energy: -13.660
tors. eta vs tors. theta energy: -32.968
Dist. restrs. and SS energy: 6.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 40
Temperature: 1.350000
Total energy: -418.077354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.077354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.920608 (E_RNA)
where:
Base-Base interactions energy: -285.100
where: short stacking energy: -101.951
Base-Backbone interact. energy: -0.751
local terms energy: -139.209766
where:
bonds (distance) C4'-P energy: -28.830
bonds (distance) P-C4' energy: -29.410
flat angles C4'-P-C4' energy: -27.071
flat angles P-C4'-P energy: -19.861
tors. eta vs tors. theta energy: -34.038
Dist. restrs. and SS energy: 6.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 41
Temperature: 0.900000
Total energy: -567.686971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.686971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.856937 (E_RNA)
where:
Base-Base interactions energy: -401.763
where: short stacking energy: -158.950
Base-Backbone interact. energy: -0.002
local terms energy: -166.091891
where:
bonds (distance) C4'-P energy: -28.016
bonds (distance) P-C4' energy: -27.144
flat angles C4'-P-C4' energy: -35.338
flat angles P-C4'-P energy: -25.605
tors. eta vs tors. theta energy: -49.989
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 41
Temperature: 0.950000
Total energy: -553.666764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.666764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.023677 (E_RNA)
where:
Base-Base interactions energy: -397.842
where: short stacking energy: -158.747
Base-Backbone interact. energy: -0.002
local terms energy: -156.179613
where:
bonds (distance) C4'-P energy: -25.821
bonds (distance) P-C4' energy: -21.723
flat angles C4'-P-C4' energy: -33.645
flat angles P-C4'-P energy: -27.547
tors. eta vs tors. theta energy: -47.444
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 41
Temperature: 1.000000
Total energy: -546.063032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.063032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.711317 (E_RNA)
where:
Base-Base interactions energy: -391.489
where: short stacking energy: -156.743
Base-Backbone interact. energy: -0.006
local terms energy: -156.548917
where:
bonds (distance) C4'-P energy: -27.736
bonds (distance) P-C4' energy: -23.252
flat angles C4'-P-C4' energy: -34.553
flat angles P-C4'-P energy: -23.398
tors. eta vs tors. theta energy: -47.610
Dist. restrs. and SS energy: 0.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.333 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 41
Temperature: 1.050000
Total energy: -534.273136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.273136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.327808 (E_RNA)
where:
Base-Base interactions energy: -377.953
where: short stacking energy: -152.488
Base-Backbone interact. energy: -0.056
local terms energy: -157.318293
where:
bonds (distance) C4'-P energy: -26.888
bonds (distance) P-C4' energy: -27.093
flat angles C4'-P-C4' energy: -33.263
flat angles P-C4'-P energy: -24.399
tors. eta vs tors. theta energy: -45.675
Dist. restrs. and SS energy: 1.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 41
Temperature: 1.100000
Total energy: -542.676894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.676894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.803988 (E_RNA)
where:
Base-Base interactions energy: -385.700
where: short stacking energy: -148.021
Base-Backbone interact. energy: -0.369
local terms energy: -156.735199
where:
bonds (distance) C4'-P energy: -25.048
bonds (distance) P-C4' energy: -32.824
flat angles C4'-P-C4' energy: -30.210
flat angles P-C4'-P energy: -22.064
tors. eta vs tors. theta energy: -46.588
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: 6, replica: 1
=====================================
Write number: 41
Temperature: 1.150000
Total energy: -528.923256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.923256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.251215 (E_RNA)
where:
Base-Base interactions energy: -379.165
where: short stacking energy: -151.524
Base-Backbone interact. energy: -0.004
local terms energy: -150.082075
where:
bonds (distance) C4'-P energy: -26.859
bonds (distance) P-C4' energy: -22.773
flat angles C4'-P-C4' energy: -31.779
flat angles P-C4'-P energy: -22.848
tors. eta vs tors. theta energy: -45.823
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 41
Temperature: 1.200000
Total energy: -504.764247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.764247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.945932 (E_RNA)
where:
Base-Base interactions energy: -361.348
where: short stacking energy: -137.840
Base-Backbone interact. energy: -0.054
local terms energy: -143.543800
where:
bonds (distance) C4'-P energy: -23.178
bonds (distance) P-C4' energy: -27.176
flat angles C4'-P-C4' energy: -26.107
flat angles P-C4'-P energy: -23.646
tors. eta vs tors. theta energy: -43.437
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 41
Temperature: 1.250000
Total energy: -464.824276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.824276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.976882 (E_RNA)
where:
Base-Base interactions energy: -345.561
where: short stacking energy: -125.324
Base-Backbone interact. energy: -0.068
local terms energy: -119.347407
where:
bonds (distance) C4'-P energy: -21.365
bonds (distance) P-C4' energy: -12.995
flat angles C4'-P-C4' energy: -29.826
flat angles P-C4'-P energy: -19.304
tors. eta vs tors. theta energy: -35.858
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 41
Temperature: 1.300000
Total energy: -432.259127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.259127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.992637 (E_RNA)
where:
Base-Base interactions energy: -311.826
where: short stacking energy: -116.475
Base-Backbone interact. energy: -0.203
local terms energy: -128.687120
where:
bonds (distance) C4'-P energy: -24.190
bonds (distance) P-C4' energy: -25.992
flat angles C4'-P-C4' energy: -26.962
flat angles P-C4'-P energy: -21.479
tors. eta vs tors. theta energy: -30.064
Dist. restrs. and SS energy: 6.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.723 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 41
Temperature: 1.350000
Total energy: -411.955499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.955499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.101225 (E_RNA)
where:
Base-Base interactions energy: -294.010
where: short stacking energy: -109.123
Base-Backbone interact. energy: -1.075
local terms energy: -127.053139
where:
bonds (distance) C4'-P energy: -18.704
bonds (distance) P-C4' energy: -29.771
flat angles C4'-P-C4' energy: -25.505
flat angles P-C4'-P energy: -20.449
tors. eta vs tors. theta energy: -32.625
Dist. restrs. and SS energy: 9.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.037 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 42
Temperature: 0.900000
Total energy: -567.903875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.903875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.135605 (E_RNA)
where:
Base-Base interactions energy: -401.267
where: short stacking energy: -163.230
Base-Backbone interact. energy: -0.004
local terms energy: -166.864002
where:
bonds (distance) C4'-P energy: -30.292
bonds (distance) P-C4' energy: -29.233
flat angles C4'-P-C4' energy: -32.921
flat angles P-C4'-P energy: -24.861
tors. eta vs tors. theta energy: -49.557
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 42
Temperature: 0.950000
Total energy: -561.266956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.266956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.303197 (E_RNA)
where:
Base-Base interactions energy: -396.226
where: short stacking energy: -158.489
Base-Backbone interact. energy: -0.305
local terms energy: -164.771754
where:
bonds (distance) C4'-P energy: -24.352
bonds (distance) P-C4' energy: -31.522
flat angles C4'-P-C4' energy: -33.359
flat angles P-C4'-P energy: -26.485
tors. eta vs tors. theta energy: -49.054
Dist. restrs. and SS energy: 0.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 42
Temperature: 1.000000
Total energy: -560.382260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.382260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.649401 (E_RNA)
where:
Base-Base interactions energy: -401.215
where: short stacking energy: -161.432
Base-Backbone interact. energy: -0.001
local terms energy: -159.433313
where:
bonds (distance) C4'-P energy: -25.225
bonds (distance) P-C4' energy: -23.173
flat angles C4'-P-C4' energy: -33.015
flat angles P-C4'-P energy: -27.978
tors. eta vs tors. theta energy: -50.043
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 42
Temperature: 1.050000
Total energy: -545.976667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.976667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.461940 (E_RNA)
where:
Base-Base interactions energy: -399.428
where: short stacking energy: -160.140
Base-Backbone interact. energy: -0.013
local terms energy: -148.806826
where:
bonds (distance) C4'-P energy: -22.812
bonds (distance) P-C4' energy: -25.862
flat angles C4'-P-C4' energy: -34.234
flat angles P-C4'-P energy: -16.634
tors. eta vs tors. theta energy: -49.265
Dist. restrs. and SS energy: 0.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.785 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 42
Temperature: 1.100000
Total energy: -536.047039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.047039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.516198 (E_RNA)
where:
Base-Base interactions energy: -384.136
where: short stacking energy: -149.339
Base-Backbone interact. energy: -0.003
local terms energy: -152.377375
where:
bonds (distance) C4'-P energy: -24.554
bonds (distance) P-C4' energy: -27.443
flat angles C4'-P-C4' energy: -33.318
flat angles P-C4'-P energy: -19.462
tors. eta vs tors. theta energy: -47.600
Dist. restrs. and SS energy: 0.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 42
Temperature: 1.150000
Total energy: -521.602698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.602698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.015722 (E_RNA)
where:
Base-Base interactions energy: -386.862
where: short stacking energy: -145.873
Base-Backbone interact. energy: -0.001
local terms energy: -135.152662
where:
bonds (distance) C4'-P energy: -24.655
bonds (distance) P-C4' energy: -17.368
flat angles C4'-P-C4' energy: -29.586
flat angles P-C4'-P energy: -16.694
tors. eta vs tors. theta energy: -46.849
Dist. restrs. and SS energy: 0.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 42
Temperature: 1.200000
Total energy: -506.198695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.198695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.436665 (E_RNA)
where:
Base-Base interactions energy: -365.116
where: short stacking energy: -137.418
Base-Backbone interact. energy: -0.286
local terms energy: -141.035143
where:
bonds (distance) C4'-P energy: -23.349
bonds (distance) P-C4' energy: -24.321
flat angles C4'-P-C4' energy: -30.251
flat angles P-C4'-P energy: -19.220
tors. eta vs tors. theta energy: -43.894
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 42
Temperature: 1.250000
Total energy: -466.417635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.417635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.436913 (E_RNA)
where:
Base-Base interactions energy: -329.483
where: short stacking energy: -119.431
Base-Backbone interact. energy: -0.549
local terms energy: -137.404129
where:
bonds (distance) C4'-P energy: -23.514
bonds (distance) P-C4' energy: -29.919
flat angles C4'-P-C4' energy: -28.228
flat angles P-C4'-P energy: -21.064
tors. eta vs tors. theta energy: -34.679
Dist. restrs. and SS energy: 1.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 42
Temperature: 1.300000
Total energy: -423.451587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.451587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.226368 (E_RNA)
where:
Base-Base interactions energy: -304.510
where: short stacking energy: -112.679
Base-Backbone interact. energy: -0.529
local terms energy: -126.186962
where:
bonds (distance) C4'-P energy: -26.714
bonds (distance) P-C4' energy: -31.722
flat angles C4'-P-C4' energy: -23.877
flat angles P-C4'-P energy: -16.019
tors. eta vs tors. theta energy: -27.856
Dist. restrs. and SS energy: 7.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 42
Temperature: 1.350000
Total energy: -421.116612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.116612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.835345 (E_RNA)
where:
Base-Base interactions energy: -304.242
where: short stacking energy: -113.519
Base-Backbone interact. energy: -0.546
local terms energy: -122.388869
where:
bonds (distance) C4'-P energy: -19.330
bonds (distance) P-C4' energy: -27.521
flat angles C4'-P-C4' energy: -22.647
flat angles P-C4'-P energy: -20.558
tors. eta vs tors. theta energy: -32.333
Dist. restrs. and SS energy: 5.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 43
Temperature: 0.900000
Total energy: -565.204129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.204129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.249401 (E_RNA)
where:
Base-Base interactions energy: -401.456
where: short stacking energy: -156.107
Base-Backbone interact. energy: -0.001
local terms energy: -163.792202
where:
bonds (distance) C4'-P energy: -27.006
bonds (distance) P-C4' energy: -30.365
flat angles C4'-P-C4' energy: -33.772
flat angles P-C4'-P energy: -22.066
tors. eta vs tors. theta energy: -50.583
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 43
Temperature: 0.950000
Total energy: -563.303297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.303297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.768288 (E_RNA)
where:
Base-Base interactions energy: -396.916
where: short stacking energy: -157.277
Base-Backbone interact. energy: -0.000
local terms energy: -166.852014
where:
bonds (distance) C4'-P energy: -26.732
bonds (distance) P-C4' energy: -29.740
flat angles C4'-P-C4' energy: -33.410
flat angles P-C4'-P energy: -25.874
tors. eta vs tors. theta energy: -51.095
Dist. restrs. and SS energy: 0.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 43
Temperature: 1.000000
Total energy: -548.055271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.055271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.584501 (E_RNA)
where:
Base-Base interactions energy: -392.165
where: short stacking energy: -153.552
Base-Backbone interact. energy: -0.065
local terms energy: -156.354695
where:
bonds (distance) C4'-P energy: -25.881
bonds (distance) P-C4' energy: -30.247
flat angles C4'-P-C4' energy: -29.410
flat angles P-C4'-P energy: -24.532
tors. eta vs tors. theta energy: -46.285
Dist. restrs. and SS energy: 0.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 43
Temperature: 1.050000
Total energy: -543.348824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.348824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.453041 (E_RNA)
where:
Base-Base interactions energy: -387.319
where: short stacking energy: -148.904
Base-Backbone interact. energy: -0.009
local terms energy: -156.124156
where:
bonds (distance) C4'-P energy: -27.998
bonds (distance) P-C4' energy: -24.696
flat angles C4'-P-C4' energy: -30.899
flat angles P-C4'-P energy: -23.979
tors. eta vs tors. theta energy: -48.552
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 43
Temperature: 1.100000
Total energy: -528.676024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.676024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.076789 (E_RNA)
where:
Base-Base interactions energy: -386.338
where: short stacking energy: -146.003
Base-Backbone interact. energy: -0.063
local terms energy: -143.926055
where:
bonds (distance) C4'-P energy: -19.991
bonds (distance) P-C4' energy: -20.484
flat angles C4'-P-C4' energy: -30.223
flat angles P-C4'-P energy: -21.791
tors. eta vs tors. theta energy: -51.436
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.250 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 43
Temperature: 1.150000
Total energy: -513.989771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.989771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.195854 (E_RNA)
where:
Base-Base interactions energy: -377.596
where: short stacking energy: -144.391
Base-Backbone interact. energy: -0.047
local terms energy: -137.601515
where:
bonds (distance) C4'-P energy: -24.531
bonds (distance) P-C4' energy: -20.189
flat angles C4'-P-C4' energy: -26.635
flat angles P-C4'-P energy: -18.821
tors. eta vs tors. theta energy: -47.426
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.048 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 43
Temperature: 1.200000
Total energy: -529.771224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.771224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.964110 (E_RNA)
where:
Base-Base interactions energy: -381.663
where: short stacking energy: -150.596
Base-Backbone interact. energy: -0.001
local terms energy: -148.300076
where:
bonds (distance) C4'-P energy: -20.405
bonds (distance) P-C4' energy: -25.106
flat angles C4'-P-C4' energy: -32.447
flat angles P-C4'-P energy: -24.141
tors. eta vs tors. theta energy: -46.200
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 43
Temperature: 1.250000
Total energy: -466.136641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.136641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.698572 (E_RNA)
where:
Base-Base interactions energy: -352.475
where: short stacking energy: -137.142
Base-Backbone interact. energy: -0.368
local terms energy: -113.855640
where:
bonds (distance) C4'-P energy: -13.091
bonds (distance) P-C4' energy: -26.670
flat angles C4'-P-C4' energy: -24.766
flat angles P-C4'-P energy: -12.819
tors. eta vs tors. theta energy: -36.509
Dist. restrs. and SS energy: 0.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 43
Temperature: 1.300000
Total energy: -432.385593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.385593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.181385 (E_RNA)
where:
Base-Base interactions energy: -311.410
where: short stacking energy: -116.352
Base-Backbone interact. energy: -0.885
local terms energy: -127.278170
where:
bonds (distance) C4'-P energy: -26.897
bonds (distance) P-C4' energy: -24.998
flat angles C4'-P-C4' energy: -23.940
flat angles P-C4'-P energy: -15.389
tors. eta vs tors. theta energy: -36.054
Dist. restrs. and SS energy: 6.796 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 43
Temperature: 1.350000
Total energy: -448.405939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.405939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.055412 (E_RNA)
where:
Base-Base interactions energy: -328.433
where: short stacking energy: -119.432
Base-Backbone interact. energy: -0.468
local terms energy: -125.153816
where:
bonds (distance) C4'-P energy: -24.748
bonds (distance) P-C4' energy: -28.604
flat angles C4'-P-C4' energy: -30.605
flat angles P-C4'-P energy: -8.041
tors. eta vs tors. theta energy: -33.156
Dist. restrs. and SS energy: 5.649 (S_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: 44
Temperature: 0.900000
Total energy: -562.898476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.898476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.973545 (E_RNA)
where:
Base-Base interactions energy: -391.333
where: short stacking energy: -152.821
Base-Backbone interact. energy: -0.000
local terms energy: -171.709993
where:
bonds (distance) C4'-P energy: -31.112
bonds (distance) P-C4' energy: -32.348
flat angles C4'-P-C4' energy: -32.767
flat angles P-C4'-P energy: -25.887
tors. eta vs tors. theta energy: -49.595
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 44
Temperature: 0.950000
Total energy: -561.237423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.237423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.332278 (E_RNA)
where:
Base-Base interactions energy: -404.958
where: short stacking energy: -160.021
Base-Backbone interact. energy: -0.123
local terms energy: -156.250750
where:
bonds (distance) C4'-P energy: -26.266
bonds (distance) P-C4' energy: -26.474
flat angles C4'-P-C4' energy: -32.178
flat angles P-C4'-P energy: -22.427
tors. eta vs tors. theta energy: -48.906
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 44
Temperature: 1.000000
Total energy: -548.765459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.765459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.076606 (E_RNA)
where:
Base-Base interactions energy: -382.793
where: short stacking energy: -150.349
Base-Backbone interact. energy: -0.012
local terms energy: -166.271167
where:
bonds (distance) C4'-P energy: -25.978
bonds (distance) P-C4' energy: -33.756
flat angles C4'-P-C4' energy: -32.635
flat angles P-C4'-P energy: -24.743
tors. eta vs tors. theta energy: -49.159
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 44
Temperature: 1.050000
Total energy: -542.652552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.652552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.061130 (E_RNA)
where:
Base-Base interactions energy: -390.467
where: short stacking energy: -154.703
Base-Backbone interact. energy: -0.033
local terms energy: -152.561286
where:
bonds (distance) C4'-P energy: -23.941
bonds (distance) P-C4' energy: -30.702
flat angles C4'-P-C4' energy: -27.483
flat angles P-C4'-P energy: -22.329
tors. eta vs tors. theta energy: -48.106
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 44
Temperature: 1.100000
Total energy: -516.676917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.676917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.085377 (E_RNA)
where:
Base-Base interactions energy: -381.428
where: short stacking energy: -147.275
Base-Backbone interact. energy: -0.003
local terms energy: -136.613434
where:
bonds (distance) C4'-P energy: -21.461
bonds (distance) P-C4' energy: -21.998
flat angles C4'-P-C4' energy: -28.527
flat angles P-C4'-P energy: -20.413
tors. eta vs tors. theta energy: -44.214
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.959 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 44
Temperature: 1.150000
Total energy: -524.092094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.092094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.860628 (E_RNA)
where:
Base-Base interactions energy: -379.198
where: short stacking energy: -144.379
Base-Backbone interact. energy: -0.014
local terms energy: -145.648846
where:
bonds (distance) C4'-P energy: -22.555
bonds (distance) P-C4' energy: -29.489
flat angles C4'-P-C4' energy: -25.840
flat angles P-C4'-P energy: -21.503
tors. eta vs tors. theta energy: -46.262
Dist. restrs. and SS energy: 0.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 44
Temperature: 1.200000
Total energy: -522.238533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.238533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.374101 (E_RNA)
where:
Base-Base interactions energy: -387.704
where: short stacking energy: -148.459
Base-Backbone interact. energy: -0.221
local terms energy: -134.448894
where:
bonds (distance) C4'-P energy: -16.998
bonds (distance) P-C4' energy: -18.742
flat angles C4'-P-C4' energy: -28.907
flat angles P-C4'-P energy: -20.153
tors. eta vs tors. theta energy: -49.649
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 44
Temperature: 1.250000
Total energy: -476.412699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.412699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.402652 (E_RNA)
where:
Base-Base interactions energy: -330.328
where: short stacking energy: -120.565
Base-Backbone interact. energy: -0.317
local terms energy: -146.757613
where:
bonds (distance) C4'-P energy: -30.623
bonds (distance) P-C4' energy: -28.452
flat angles C4'-P-C4' energy: -26.512
flat angles P-C4'-P energy: -20.060
tors. eta vs tors. theta energy: -41.111
Dist. restrs. and SS energy: 0.990 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 44
Temperature: 1.300000
Total energy: -454.830795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.830795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.466806 (E_RNA)
where:
Base-Base interactions energy: -325.196
where: short stacking energy: -129.651
Base-Backbone interact. energy: -0.383
local terms energy: -136.888561
where:
bonds (distance) C4'-P energy: -22.494
bonds (distance) P-C4' energy: -27.517
flat angles C4'-P-C4' energy: -31.896
flat angles P-C4'-P energy: -19.286
tors. eta vs tors. theta energy: -35.696
Dist. restrs. and SS energy: 7.636 (S_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: -411.549667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.549667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.050370 (E_RNA)
where:
Base-Base interactions energy: -288.901
where: short stacking energy: -107.865
Base-Backbone interact. energy: -0.657
local terms energy: -125.492244
where:
bonds (distance) C4'-P energy: -22.914
bonds (distance) P-C4' energy: -26.274
flat angles C4'-P-C4' energy: -23.114
flat angles P-C4'-P energy: -20.713
tors. eta vs tors. theta energy: -32.477
Dist. restrs. and SS energy: 3.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 45
Temperature: 0.900000
Total energy: -562.666113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.666113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.933192 (E_RNA)
where:
Base-Base interactions energy: -396.639
where: short stacking energy: -155.017
Base-Backbone interact. energy: -0.001
local terms energy: -166.686491
where:
bonds (distance) C4'-P energy: -27.067
bonds (distance) P-C4' energy: -32.098
flat angles C4'-P-C4' energy: -33.680
flat angles P-C4'-P energy: -26.227
tors. eta vs tors. theta energy: -47.614
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 45
Temperature: 0.950000
Total energy: -555.663675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.663675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.886800 (E_RNA)
where:
Base-Base interactions energy: -392.758
where: short stacking energy: -152.121
Base-Backbone interact. energy: -0.102
local terms energy: -163.026611
where:
bonds (distance) C4'-P energy: -28.945
bonds (distance) P-C4' energy: -28.294
flat angles C4'-P-C4' energy: -33.313
flat angles P-C4'-P energy: -25.453
tors. eta vs tors. theta energy: -47.021
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 45
Temperature: 1.000000
Total energy: -546.231716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.231716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.478937 (E_RNA)
where:
Base-Base interactions energy: -388.070
where: short stacking energy: -153.720
Base-Backbone interact. energy: -0.001
local terms energy: -158.408136
where:
bonds (distance) C4'-P energy: -29.484
bonds (distance) P-C4' energy: -24.336
flat angles C4'-P-C4' energy: -32.975
flat angles P-C4'-P energy: -24.490
tors. eta vs tors. theta energy: -47.123
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 45
Temperature: 1.050000
Total energy: -540.465385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.465385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.583575 (E_RNA)
where:
Base-Base interactions energy: -376.366
where: short stacking energy: -143.438
Base-Backbone interact. energy: -0.239
local terms energy: -163.979134
where:
bonds (distance) C4'-P energy: -30.560
bonds (distance) P-C4' energy: -27.117
flat angles C4'-P-C4' energy: -31.279
flat angles P-C4'-P energy: -28.284
tors. eta vs tors. theta energy: -46.739
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 45
Temperature: 1.100000
Total energy: -517.226093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.226093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.808527 (E_RNA)
where:
Base-Base interactions energy: -371.664
where: short stacking energy: -145.728
Base-Backbone interact. energy: -0.146
local terms energy: -148.240774
where:
bonds (distance) C4'-P energy: -22.931
bonds (distance) P-C4' energy: -29.189
flat angles C4'-P-C4' energy: -28.517
flat angles P-C4'-P energy: -24.427
tors. eta vs tors. theta energy: -43.177
Dist. restrs. and SS energy: 0.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.242 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 45
Temperature: 1.150000
Total energy: -530.324613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.324613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.840653 (E_RNA)
where:
Base-Base interactions energy: -380.781
where: short stacking energy: -150.527
Base-Backbone interact. energy: -0.003
local terms energy: -150.055919
where:
bonds (distance) C4'-P energy: -27.355
bonds (distance) P-C4' energy: -26.121
flat angles C4'-P-C4' energy: -27.922
flat angles P-C4'-P energy: -21.756
tors. eta vs tors. theta energy: -46.902
Dist. restrs. and SS energy: 0.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 45
Temperature: 1.200000
Total energy: -511.437291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.437291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.736437 (E_RNA)
where:
Base-Base interactions energy: -369.047
where: short stacking energy: -143.247
Base-Backbone interact. energy: -0.003
local terms energy: -142.715222
where:
bonds (distance) C4'-P energy: -22.938
bonds (distance) P-C4' energy: -21.978
flat angles C4'-P-C4' energy: -30.559
flat angles P-C4'-P energy: -23.110
tors. eta vs tors. theta energy: -44.129
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 45
Temperature: 1.250000
Total energy: -457.437523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.437523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.442337 (E_RNA)
where:
Base-Base interactions energy: -337.436
where: short stacking energy: -125.401
Base-Backbone interact. energy: -1.035
local terms energy: -120.972013
where:
bonds (distance) C4'-P energy: -18.687
bonds (distance) P-C4' energy: -30.067
flat angles C4'-P-C4' energy: -19.216
flat angles P-C4'-P energy: -15.958
tors. eta vs tors. theta energy: -37.044
Dist. restrs. and SS energy: 2.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 45
Temperature: 1.300000
Total energy: -462.518083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.518083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.401956 (E_RNA)
where:
Base-Base interactions energy: -332.475
where: short stacking energy: -122.874
Base-Backbone interact. energy: -0.346
local terms energy: -130.580672
where:
bonds (distance) C4'-P energy: -26.099
bonds (distance) P-C4' energy: -20.264
flat angles C4'-P-C4' energy: -26.010
flat angles P-C4'-P energy: -20.830
tors. eta vs tors. theta energy: -37.377
Dist. restrs. and SS energy: 0.884 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 45
Temperature: 1.350000
Total energy: -384.817508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.817508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.217368 (E_RNA)
where:
Base-Base interactions energy: -293.684
where: short stacking energy: -108.314
Base-Backbone interact. energy: -0.975
local terms energy: -94.558241
where:
bonds (distance) C4'-P energy: -9.609
bonds (distance) P-C4' energy: -19.822
flat angles C4'-P-C4' energy: -25.659
flat angles P-C4'-P energy: -10.976
tors. eta vs tors. theta energy: -28.492
Dist. restrs. and SS energy: 4.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 46
Temperature: 0.900000
Total energy: -570.718910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.718910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.249616 (E_RNA)
where:
Base-Base interactions energy: -408.289
where: short stacking energy: -162.114
Base-Backbone interact. energy: -0.011
local terms energy: -162.949124
where:
bonds (distance) C4'-P energy: -24.597
bonds (distance) P-C4' energy: -30.937
flat angles C4'-P-C4' energy: -32.126
flat angles P-C4'-P energy: -26.920
tors. eta vs tors. theta energy: -48.370
Dist. restrs. and SS energy: 0.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 46
Temperature: 0.950000
Total energy: -561.631058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.631058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.701537 (E_RNA)
where:
Base-Base interactions energy: -394.901
where: short stacking energy: -156.464
Base-Backbone interact. energy: -0.002
local terms energy: -166.799143
where:
bonds (distance) C4'-P energy: -25.883
bonds (distance) P-C4' energy: -31.383
flat angles C4'-P-C4' energy: -35.318
flat angles P-C4'-P energy: -24.168
tors. eta vs tors. theta energy: -50.047
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: 3, replica: 8
=====================================
Write number: 46
Temperature: 1.000000
Total energy: -549.668194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.668194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.926182 (E_RNA)
where:
Base-Base interactions energy: -390.174
where: short stacking energy: -153.741
Base-Backbone interact. energy: -0.009
local terms energy: -159.744018
where:
bonds (distance) C4'-P energy: -29.113
bonds (distance) P-C4' energy: -31.478
flat angles C4'-P-C4' energy: -28.063
flat angles P-C4'-P energy: -21.572
tors. eta vs tors. theta energy: -49.518
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 46
Temperature: 1.050000
Total energy: -550.831116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.831116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.986411 (E_RNA)
where:
Base-Base interactions energy: -389.160
where: short stacking energy: -151.354
Base-Backbone interact. energy: -0.038
local terms energy: -161.788401
where:
bonds (distance) C4'-P energy: -28.306
bonds (distance) P-C4' energy: -31.083
flat angles C4'-P-C4' energy: -33.181
flat angles P-C4'-P energy: -21.220
tors. eta vs tors. theta energy: -47.999
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 46
Temperature: 1.100000
Total energy: -537.184359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.184359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.346607 (E_RNA)
where:
Base-Base interactions energy: -378.155
where: short stacking energy: -149.209
Base-Backbone interact. energy: -0.001
local terms energy: -159.190915
where:
bonds (distance) C4'-P energy: -28.736
bonds (distance) P-C4' energy: -27.874
flat angles C4'-P-C4' energy: -32.095
flat angles P-C4'-P energy: -22.323
tors. eta vs tors. theta energy: -48.163
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 46
Temperature: 1.150000
Total energy: -519.362125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.362125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.897048 (E_RNA)
where:
Base-Base interactions energy: -368.314
where: short stacking energy: -143.894
Base-Backbone interact. energy: -0.019
local terms energy: -151.622864
where:
bonds (distance) C4'-P energy: -27.469
bonds (distance) P-C4' energy: -28.699
flat angles C4'-P-C4' energy: -35.060
flat angles P-C4'-P energy: -13.442
tors. eta vs tors. theta energy: -46.953
Dist. restrs. and SS energy: 0.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 46
Temperature: 1.200000
Total energy: -507.622919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.622919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.996006 (E_RNA)
where:
Base-Base interactions energy: -373.826
where: short stacking energy: -139.107
Base-Backbone interact. energy: -0.175
local terms energy: -133.994188
where:
bonds (distance) C4'-P energy: -22.050
bonds (distance) P-C4' energy: -24.057
flat angles C4'-P-C4' energy: -25.476
flat angles P-C4'-P energy: -21.219
tors. eta vs tors. theta energy: -41.193
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 46
Temperature: 1.250000
Total energy: -468.957702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.957702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.869002 (E_RNA)
where:
Base-Base interactions energy: -345.703
where: short stacking energy: -130.890
Base-Backbone interact. energy: -0.888
local terms energy: -123.277888
where:
bonds (distance) C4'-P energy: -22.181
bonds (distance) P-C4' energy: -18.169
flat angles C4'-P-C4' energy: -26.623
flat angles P-C4'-P energy: -17.957
tors. eta vs tors. theta energy: -38.349
Dist. restrs. and SS energy: 0.911 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 46
Temperature: 1.300000
Total energy: -439.995598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.995598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.639160 (E_RNA)
where:
Base-Base interactions energy: -310.487
where: short stacking energy: -115.837
Base-Backbone interact. energy: 0.086
local terms energy: -131.238343
where:
bonds (distance) C4'-P energy: -23.036
bonds (distance) P-C4' energy: -26.735
flat angles C4'-P-C4' energy: -28.108
flat angles P-C4'-P energy: -19.561
tors. eta vs tors. theta energy: -33.799
Dist. restrs. and SS energy: 1.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 46
Temperature: 1.350000
Total energy: -403.859640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.859640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.055010 (E_RNA)
where:
Base-Base interactions energy: -303.197
where: short stacking energy: -115.154
Base-Backbone interact. energy: -1.284
local terms energy: -102.503205
where:
bonds (distance) C4'-P energy: -14.930
bonds (distance) P-C4' energy: -23.899
flat angles C4'-P-C4' energy: -21.648
flat angles P-C4'-P energy: -10.668
tors. eta vs tors. theta energy: -31.358
Dist. restrs. and SS energy: 2.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.929 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 47
Temperature: 0.900000
Total energy: -568.078030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.078030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.193369 (E_RNA)
where:
Base-Base interactions energy: -403.353
where: short stacking energy: -158.947
Base-Backbone interact. energy: -0.016
local terms energy: -164.824226
where:
bonds (distance) C4'-P energy: -28.102
bonds (distance) P-C4' energy: -30.920
flat angles C4'-P-C4' energy: -32.135
flat angles P-C4'-P energy: -24.220
tors. eta vs tors. theta energy: -49.448
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 47
Temperature: 0.950000
Total energy: -553.363148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.363148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.504796 (E_RNA)
where:
Base-Base interactions energy: -396.708
where: short stacking energy: -159.476
Base-Backbone interact. energy: -0.065
local terms energy: -156.731564
where:
bonds (distance) C4'-P energy: -31.793
bonds (distance) P-C4' energy: -22.335
flat angles C4'-P-C4' energy: -32.709
flat angles P-C4'-P energy: -21.725
tors. eta vs tors. theta energy: -48.169
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 47
Temperature: 1.000000
Total energy: -541.816913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.816913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.905917 (E_RNA)
where:
Base-Base interactions energy: -392.551
where: short stacking energy: -154.704
Base-Backbone interact. energy: -0.054
local terms energy: -152.297350
where:
bonds (distance) C4'-P energy: -26.058
bonds (distance) P-C4' energy: -27.260
flat angles C4'-P-C4' energy: -28.509
flat angles P-C4'-P energy: -23.637
tors. eta vs tors. theta energy: -46.833
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.996 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 47
Temperature: 1.050000
Total energy: -545.759356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.759356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.881414 (E_RNA)
where:
Base-Base interactions energy: -392.172
where: short stacking energy: -146.777
Base-Backbone interact. energy: -0.074
local terms energy: -153.635287
where:
bonds (distance) C4'-P energy: -27.692
bonds (distance) P-C4' energy: -23.350
flat angles C4'-P-C4' energy: -33.320
flat angles P-C4'-P energy: -22.589
tors. eta vs tors. theta energy: -46.684
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 47
Temperature: 1.100000
Total energy: -536.484030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.484030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.971436 (E_RNA)
where:
Base-Base interactions energy: -393.016
where: short stacking energy: -153.103
Base-Backbone interact. energy: -0.029
local terms energy: -143.926425
where:
bonds (distance) C4'-P energy: -23.374
bonds (distance) P-C4' energy: -19.716
flat angles C4'-P-C4' energy: -33.140
flat angles P-C4'-P energy: -18.929
tors. eta vs tors. theta energy: -48.768
Dist. restrs. and SS energy: 0.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 47
Temperature: 1.150000
Total energy: -509.171878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.171878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.461586 (E_RNA)
where:
Base-Base interactions energy: -375.201
where: short stacking energy: -139.268
Base-Backbone interact. energy: -0.007
local terms energy: -134.915187
where:
bonds (distance) C4'-P energy: -20.150
bonds (distance) P-C4' energy: -24.397
flat angles C4'-P-C4' energy: -26.513
flat angles P-C4'-P energy: -20.168
tors. eta vs tors. theta energy: -43.687
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 47
Temperature: 1.200000
Total energy: -515.104112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.104112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.457823 (E_RNA)
where:
Base-Base interactions energy: -376.761
where: short stacking energy: -143.142
Base-Backbone interact. energy: -0.021
local terms energy: -138.675408
where:
bonds (distance) C4'-P energy: -18.095
bonds (distance) P-C4' energy: -26.104
flat angles C4'-P-C4' energy: -31.400
flat angles P-C4'-P energy: -17.589
tors. eta vs tors. theta energy: -45.488
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 47
Temperature: 1.250000
Total energy: -460.000245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.000245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.373554 (E_RNA)
where:
Base-Base interactions energy: -328.445
where: short stacking energy: -115.878
Base-Backbone interact. energy: -1.038
local terms energy: -131.890033
where:
bonds (distance) C4'-P energy: -19.087
bonds (distance) P-C4' energy: -21.037
flat angles C4'-P-C4' energy: -28.545
flat angles P-C4'-P energy: -22.022
tors. eta vs tors. theta energy: -41.199
Dist. restrs. and SS energy: 1.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 47
Temperature: 1.300000
Total energy: -461.998868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.998868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.108730 (E_RNA)
where:
Base-Base interactions energy: -339.982
where: short stacking energy: -128.684
Base-Backbone interact. energy: -0.697
local terms energy: -122.429648
where:
bonds (distance) C4'-P energy: -22.298
bonds (distance) P-C4' energy: -16.731
flat angles C4'-P-C4' energy: -26.296
flat angles P-C4'-P energy: -20.647
tors. eta vs tors. theta energy: -36.459
Dist. restrs. and SS energy: 1.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 47
Temperature: 1.350000
Total energy: -397.450046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.450046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.464609 (E_RNA)
where:
Base-Base interactions energy: -283.772
where: short stacking energy: -102.342
Base-Backbone interact. energy: -1.021
local terms energy: -121.671199
where:
bonds (distance) C4'-P energy: -25.294
bonds (distance) P-C4' energy: -32.126
flat angles C4'-P-C4' energy: -21.425
flat angles P-C4'-P energy: -14.477
tors. eta vs tors. theta energy: -28.350
Dist. restrs. and SS energy: 9.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 48
Temperature: 0.900000
Total energy: -563.965281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.965281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.025444 (E_RNA)
where:
Base-Base interactions energy: -403.756
where: short stacking energy: -157.972
Base-Backbone interact. energy: -0.001
local terms energy: -160.268387
where:
bonds (distance) C4'-P energy: -26.007
bonds (distance) P-C4' energy: -26.096
flat angles C4'-P-C4' energy: -33.746
flat angles P-C4'-P energy: -24.003
tors. eta vs tors. theta energy: -50.417
Dist. restrs. and SS energy: 0.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 48
Temperature: 0.950000
Total energy: -551.258275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.258275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.460503 (E_RNA)
where:
Base-Base interactions energy: -391.598
where: short stacking energy: -157.589
Base-Backbone interact. energy: -0.146
local terms energy: -159.716345
where:
bonds (distance) C4'-P energy: -29.777
bonds (distance) P-C4' energy: -28.823
flat angles C4'-P-C4' energy: -28.862
flat angles P-C4'-P energy: -24.801
tors. eta vs tors. theta energy: -47.453
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 48
Temperature: 1.000000
Total energy: -561.925439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.925439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.093414 (E_RNA)
where:
Base-Base interactions energy: -405.029
where: short stacking energy: -161.586
Base-Backbone interact. energy: -0.001
local terms energy: -157.063639
where:
bonds (distance) C4'-P energy: -28.485
bonds (distance) P-C4' energy: -26.119
flat angles C4'-P-C4' energy: -32.621
flat angles P-C4'-P energy: -22.543
tors. eta vs tors. theta energy: -47.296
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 48
Temperature: 1.050000
Total energy: -549.707532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.707532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.764847 (E_RNA)
where:
Base-Base interactions energy: -392.447
where: short stacking energy: -159.967
Base-Backbone interact. energy: -0.318
local terms energy: -156.999797
where:
bonds (distance) C4'-P energy: -25.175
bonds (distance) P-C4' energy: -31.181
flat angles C4'-P-C4' energy: -29.699
flat angles P-C4'-P energy: -23.063
tors. eta vs tors. theta energy: -47.882
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 48
Temperature: 1.100000
Total energy: -533.822832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.822832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.881756 (E_RNA)
where:
Base-Base interactions energy: -379.234
where: short stacking energy: -149.680
Base-Backbone interact. energy: -0.011
local terms energy: -154.849654
where:
bonds (distance) C4'-P energy: -25.949
bonds (distance) P-C4' energy: -28.514
flat angles C4'-P-C4' energy: -32.608
flat angles P-C4'-P energy: -20.352
tors. eta vs tors. theta energy: -47.426
Dist. restrs. and SS energy: 0.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 48
Temperature: 1.150000
Total energy: -541.965636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.965636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.099070 (E_RNA)
where:
Base-Base interactions energy: -392.672
where: short stacking energy: -151.830
Base-Backbone interact. energy: -0.001
local terms energy: -149.426725
where:
bonds (distance) C4'-P energy: -27.488
bonds (distance) P-C4' energy: -24.157
flat angles C4'-P-C4' energy: -29.878
flat angles P-C4'-P energy: -23.428
tors. eta vs tors. theta energy: -44.476
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 48
Temperature: 1.200000
Total energy: -521.731151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.731151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.986126 (E_RNA)
where:
Base-Base interactions energy: -377.325
where: short stacking energy: -144.270
Base-Backbone interact. energy: -0.001
local terms energy: -144.821882
where:
bonds (distance) C4'-P energy: -22.059
bonds (distance) P-C4' energy: -26.228
flat angles C4'-P-C4' energy: -30.025
flat angles P-C4'-P energy: -18.987
tors. eta vs tors. theta energy: -47.522
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 48
Temperature: 1.250000
Total energy: -442.607332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.607332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.458445 (E_RNA)
where:
Base-Base interactions energy: -318.077
where: short stacking energy: -119.292
Base-Backbone interact. energy: -0.475
local terms energy: -124.906068
where:
bonds (distance) C4'-P energy: -19.014
bonds (distance) P-C4' energy: -25.850
flat angles C4'-P-C4' energy: -26.796
flat angles P-C4'-P energy: -16.927
tors. eta vs tors. theta energy: -36.319
Dist. restrs. and SS energy: 0.851 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 48
Temperature: 1.300000
Total energy: -457.670043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.670043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.760415 (E_RNA)
where:
Base-Base interactions energy: -336.387
where: short stacking energy: -119.724
Base-Backbone interact. energy: -1.247
local terms energy: -121.126237
where:
bonds (distance) C4'-P energy: -21.412
bonds (distance) P-C4' energy: -23.580
flat angles C4'-P-C4' energy: -21.235
flat angles P-C4'-P energy: -20.792
tors. eta vs tors. theta energy: -34.108
Dist. restrs. and SS energy: 1.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 48
Temperature: 1.350000
Total energy: -410.810352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.810352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.502575 (E_RNA)
where:
Base-Base interactions energy: -324.365
where: short stacking energy: -115.567
Base-Backbone interact. energy: -0.193
local terms energy: -87.641887
where:
bonds (distance) C4'-P energy: -19.457
bonds (distance) P-C4' energy: -20.922
flat angles C4'-P-C4' energy: -11.377
flat angles P-C4'-P energy: -5.586
tors. eta vs tors. theta energy: -30.299
Dist. restrs. and SS energy: 0.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 49
Temperature: 0.900000
Total energy: -563.213259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.213259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.699588 (E_RNA)
where:
Base-Base interactions energy: -406.577
where: short stacking energy: -165.399
Base-Backbone interact. energy: -0.003
local terms energy: -157.119837
where:
bonds (distance) C4'-P energy: -24.310
bonds (distance) P-C4' energy: -24.587
flat angles C4'-P-C4' energy: -34.573
flat angles P-C4'-P energy: -24.115
tors. eta vs tors. theta energy: -49.534
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: 1
=====================================
Write number: 49
Temperature: 0.950000
Total energy: -560.878243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.878243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.123008 (E_RNA)
where:
Base-Base interactions energy: -404.040
where: short stacking energy: -162.746
Base-Backbone interact. energy: -0.004
local terms energy: -157.079260
where:
bonds (distance) C4'-P energy: -20.654
bonds (distance) P-C4' energy: -28.888
flat angles C4'-P-C4' energy: -32.969
flat angles P-C4'-P energy: -24.860
tors. eta vs tors. theta energy: -49.709
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 49
Temperature: 1.000000
Total energy: -548.951841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.951841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.098843 (E_RNA)
where:
Base-Base interactions energy: -395.982
where: short stacking energy: -158.741
Base-Backbone interact. energy: -0.005
local terms energy: -153.111267
where:
bonds (distance) C4'-P energy: -25.396
bonds (distance) P-C4' energy: -26.668
flat angles C4'-P-C4' energy: -31.340
flat angles P-C4'-P energy: -22.190
tors. eta vs tors. theta energy: -47.517
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 49
Temperature: 1.050000
Total energy: -550.242842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.242842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.621337 (E_RNA)
where:
Base-Base interactions energy: -396.926
where: short stacking energy: -153.944
Base-Backbone interact. energy: -0.016
local terms energy: -154.167641
where:
bonds (distance) C4'-P energy: -24.739
bonds (distance) P-C4' energy: -29.123
flat angles C4'-P-C4' energy: -31.352
flat angles P-C4'-P energy: -22.995
tors. eta vs tors. theta energy: -45.959
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 49
Temperature: 1.100000
Total energy: -536.420950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.420950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.565520 (E_RNA)
where:
Base-Base interactions energy: -381.628
where: short stacking energy: -149.268
Base-Backbone interact. energy: -0.002
local terms energy: -154.934678
where:
bonds (distance) C4'-P energy: -25.585
bonds (distance) P-C4' energy: -28.672
flat angles C4'-P-C4' energy: -31.836
flat angles P-C4'-P energy: -20.027
tors. eta vs tors. theta energy: -48.815
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 49
Temperature: 1.150000
Total energy: -523.772886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.772886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.113044 (E_RNA)
where:
Base-Base interactions energy: -376.570
where: short stacking energy: -154.557
Base-Backbone interact. energy: -0.002
local terms energy: -147.540701
where:
bonds (distance) C4'-P energy: -21.543
bonds (distance) P-C4' energy: -23.752
flat angles C4'-P-C4' energy: -33.719
flat angles P-C4'-P energy: -20.428
tors. eta vs tors. theta energy: -48.098
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 49
Temperature: 1.200000
Total energy: -516.380919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.380919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.099717 (E_RNA)
where:
Base-Base interactions energy: -374.694
where: short stacking energy: -145.034
Base-Backbone interact. energy: -0.002
local terms energy: -142.404657
where:
bonds (distance) C4'-P energy: -27.003
bonds (distance) P-C4' energy: -24.296
flat angles C4'-P-C4' energy: -25.801
flat angles P-C4'-P energy: -20.174
tors. eta vs tors. theta energy: -45.131
Dist. restrs. and SS energy: 0.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 49
Temperature: 1.250000
Total energy: -461.765269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.765269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.071979 (E_RNA)
where:
Base-Base interactions energy: -320.765
where: short stacking energy: -128.262
Base-Backbone interact. energy: -0.248
local terms energy: -143.059146
where:
bonds (distance) C4'-P energy: -26.083
bonds (distance) P-C4' energy: -30.298
flat angles C4'-P-C4' energy: -27.990
flat angles P-C4'-P energy: -20.268
tors. eta vs tors. theta energy: -38.420
Dist. restrs. and SS energy: 2.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 49
Temperature: 1.300000
Total energy: -484.470472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.470472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.307925 (E_RNA)
where:
Base-Base interactions energy: -347.682
where: short stacking energy: -130.555
Base-Backbone interact. energy: -0.754
local terms energy: -136.872305
where:
bonds (distance) C4'-P energy: -23.655
bonds (distance) P-C4' energy: -23.869
flat angles C4'-P-C4' energy: -30.294
flat angles P-C4'-P energy: -16.212
tors. eta vs tors. theta energy: -42.842
Dist. restrs. and SS energy: 0.837 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 49
Temperature: 1.350000
Total energy: -436.097398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.097398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.813134 (E_RNA)
where:
Base-Base interactions energy: -324.703
where: short stacking energy: -127.026
Base-Backbone interact. energy: -0.619
local terms energy: -113.490846
where:
bonds (distance) C4'-P energy: -14.811
bonds (distance) P-C4' energy: -19.786
flat angles C4'-P-C4' energy: -21.914
flat angles P-C4'-P energy: -20.792
tors. eta vs tors. theta energy: -36.189
Dist. restrs. and SS energy: 2.716 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 50
Temperature: 0.900000
Total energy: -563.656495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.656495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.725463 (E_RNA)
where:
Base-Base interactions energy: -403.163
where: short stacking energy: -156.340
Base-Backbone interact. energy: -0.000
local terms energy: -160.562175
where:
bonds (distance) C4'-P energy: -27.430
bonds (distance) P-C4' energy: -28.167
flat angles C4'-P-C4' energy: -34.207
flat angles P-C4'-P energy: -26.692
tors. eta vs tors. theta energy: -44.066
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 50
Temperature: 0.950000
Total energy: -549.171399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.171399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.321966 (E_RNA)
where:
Base-Base interactions energy: -388.073
where: short stacking energy: -147.485
Base-Backbone interact. energy: -0.001
local terms energy: -161.247706
where:
bonds (distance) C4'-P energy: -27.935
bonds (distance) P-C4' energy: -23.659
flat angles C4'-P-C4' energy: -31.935
flat angles P-C4'-P energy: -28.658
tors. eta vs tors. theta energy: -49.060
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: 4
=====================================
Write number: 50
Temperature: 1.000000
Total energy: -550.894405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.894405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.221863 (E_RNA)
where:
Base-Base interactions energy: -403.342
where: short stacking energy: -162.964
Base-Backbone interact. energy: -0.001
local terms energy: -147.878836
where:
bonds (distance) C4'-P energy: -16.149
bonds (distance) P-C4' energy: -28.147
flat angles C4'-P-C4' energy: -30.157
flat angles P-C4'-P energy: -26.249
tors. eta vs tors. theta energy: -47.177
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 50
Temperature: 1.050000
Total energy: -536.855489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.855489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.140737 (E_RNA)
where:
Base-Base interactions energy: -385.291
where: short stacking energy: -150.612
Base-Backbone interact. energy: -0.004
local terms energy: -154.950233
where:
bonds (distance) C4'-P energy: -23.746
bonds (distance) P-C4' energy: -27.573
flat angles C4'-P-C4' energy: -32.155
flat angles P-C4'-P energy: -26.265
tors. eta vs tors. theta energy: -45.211
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.105 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 50
Temperature: 1.100000
Total energy: -535.674930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.674930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.758836 (E_RNA)
where:
Base-Base interactions energy: -392.438
where: short stacking energy: -150.014
Base-Backbone interact. energy: -0.423
local terms energy: -142.897956
where:
bonds (distance) C4'-P energy: -26.057
bonds (distance) P-C4' energy: -24.796
flat angles C4'-P-C4' energy: -25.692
flat angles P-C4'-P energy: -21.944
tors. eta vs tors. theta energy: -44.408
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 50
Temperature: 1.150000
Total energy: -511.635585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.635585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.159981 (E_RNA)
where:
Base-Base interactions energy: -365.583
where: short stacking energy: -147.920
Base-Backbone interact. energy: -0.010
local terms energy: -146.567297
where:
bonds (distance) C4'-P energy: -27.277
bonds (distance) P-C4' energy: -22.540
flat angles C4'-P-C4' energy: -29.255
flat angles P-C4'-P energy: -22.191
tors. eta vs tors. theta energy: -45.305
Dist. restrs. and SS energy: 0.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 50
Temperature: 1.200000
Total energy: -522.218121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.218121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.696136 (E_RNA)
where:
Base-Base interactions energy: -386.707
where: short stacking energy: -155.972
Base-Backbone interact. energy: -0.004
local terms energy: -135.985043
where:
bonds (distance) C4'-P energy: -21.075
bonds (distance) P-C4' energy: -18.868
flat angles C4'-P-C4' energy: -27.234
flat angles P-C4'-P energy: -20.211
tors. eta vs tors. theta energy: -48.597
Dist. restrs. and SS energy: 0.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 50
Temperature: 1.250000
Total energy: -454.688996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.688996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.583592 (E_RNA)
where:
Base-Base interactions energy: -324.423
where: short stacking energy: -126.858
Base-Backbone interact. energy: -0.334
local terms energy: -131.826592
where:
bonds (distance) C4'-P energy: -24.445
bonds (distance) P-C4' energy: -22.168
flat angles C4'-P-C4' energy: -31.568
flat angles P-C4'-P energy: -19.347
tors. eta vs tors. theta energy: -34.298
Dist. restrs. and SS energy: 1.895 (S_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: 50
Temperature: 1.300000
Total energy: -483.604788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.604788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.766139 (E_RNA)
where:
Base-Base interactions energy: -363.287
where: short stacking energy: -140.805
Base-Backbone interact. energy: -0.821
local terms energy: -120.508840
where:
bonds (distance) C4'-P energy: -17.848
bonds (distance) P-C4' energy: -15.444
flat angles C4'-P-C4' energy: -19.738
flat angles P-C4'-P energy: -21.672
tors. eta vs tors. theta energy: -45.807
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.851 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 50
Temperature: 1.350000
Total energy: -404.282861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.282861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.258974 (E_RNA)
where:
Base-Base interactions energy: -295.657
where: short stacking energy: -106.786
Base-Backbone interact. energy: -0.447
local terms energy: -114.547159
where:
bonds (distance) C4'-P energy: -26.072
bonds (distance) P-C4' energy: -23.858
flat angles C4'-P-C4' energy: -21.858
flat angles P-C4'-P energy: -12.329
tors. eta vs tors. theta energy: -30.429
Dist. restrs. and SS energy: 4.976 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.392 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 51
Temperature: 0.900000
Total energy: -561.611963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.611963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.924428 (E_RNA)
where:
Base-Base interactions energy: -395.281
where: short stacking energy: -159.431
Base-Backbone interact. energy: -0.004
local terms energy: -166.639883
where:
bonds (distance) C4'-P energy: -29.820
bonds (distance) P-C4' energy: -28.758
flat angles C4'-P-C4' energy: -32.699
flat angles P-C4'-P energy: -24.997
tors. eta vs tors. theta energy: -50.366
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 51
Temperature: 0.950000
Total energy: -561.590273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.590273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.719942 (E_RNA)
where:
Base-Base interactions energy: -401.420
where: short stacking energy: -160.194
Base-Backbone interact. energy: -0.124
local terms energy: -160.175948
where:
bonds (distance) C4'-P energy: -26.054
bonds (distance) P-C4' energy: -29.997
flat angles C4'-P-C4' energy: -32.333
flat angles P-C4'-P energy: -22.605
tors. eta vs tors. theta energy: -49.186
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 51
Temperature: 1.000000
Total energy: -560.527142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.527142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.555348 (E_RNA)
where:
Base-Base interactions energy: -402.716
where: short stacking energy: -159.483
Base-Backbone interact. energy: -0.044
local terms energy: -157.795010
where:
bonds (distance) C4'-P energy: -24.025
bonds (distance) P-C4' energy: -30.866
flat angles C4'-P-C4' energy: -32.138
flat angles P-C4'-P energy: -22.363
tors. eta vs tors. theta energy: -48.402
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: 2
=====================================
Write number: 51
Temperature: 1.050000
Total energy: -541.302964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.302964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.282440 (E_RNA)
where:
Base-Base interactions energy: -387.814
where: short stacking energy: -150.578
Base-Backbone interact. energy: -0.001
local terms energy: -154.466945
where:
bonds (distance) C4'-P energy: -24.169
bonds (distance) P-C4' energy: -29.289
flat angles C4'-P-C4' energy: -28.905
flat angles P-C4'-P energy: -23.368
tors. eta vs tors. theta energy: -48.735
Dist. restrs. and SS energy: 0.979 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 51
Temperature: 1.100000
Total energy: -537.670291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.670291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.089209 (E_RNA)
where:
Base-Base interactions energy: -386.851
where: short stacking energy: -146.882
Base-Backbone interact. energy: -0.006
local terms energy: -151.231832
where:
bonds (distance) C4'-P energy: -26.445
bonds (distance) P-C4' energy: -24.458
flat angles C4'-P-C4' energy: -28.302
flat angles P-C4'-P energy: -25.969
tors. eta vs tors. theta energy: -46.057
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 51
Temperature: 1.150000
Total energy: -537.702713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.702713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.284705 (E_RNA)
where:
Base-Base interactions energy: -383.670
where: short stacking energy: -150.048
Base-Backbone interact. energy: -0.011
local terms energy: -154.603664
where:
bonds (distance) C4'-P energy: -25.489
bonds (distance) P-C4' energy: -23.901
flat angles C4'-P-C4' energy: -31.422
flat angles P-C4'-P energy: -27.053
tors. eta vs tors. theta energy: -46.739
Dist. restrs. and SS energy: 0.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 51
Temperature: 1.200000
Total energy: -515.781414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.781414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.119794 (E_RNA)
where:
Base-Base interactions energy: -368.389
where: short stacking energy: -148.986
Base-Backbone interact. energy: -0.027
local terms energy: -147.703844
where:
bonds (distance) C4'-P energy: -26.160
bonds (distance) P-C4' energy: -22.926
flat angles C4'-P-C4' energy: -28.563
flat angles P-C4'-P energy: -21.437
tors. eta vs tors. theta energy: -48.618
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 51
Temperature: 1.250000
Total energy: -472.114217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.114217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.560974 (E_RNA)
where:
Base-Base interactions energy: -347.778
where: short stacking energy: -131.446
Base-Backbone interact. energy: -0.621
local terms energy: -124.161755
where:
bonds (distance) C4'-P energy: -24.073
bonds (distance) P-C4' energy: -23.157
flat angles C4'-P-C4' energy: -24.065
flat angles P-C4'-P energy: -11.134
tors. eta vs tors. theta energy: -41.732
Dist. restrs. and SS energy: 0.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 51
Temperature: 1.300000
Total energy: -458.513490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.513490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.603190 (E_RNA)
where:
Base-Base interactions energy: -333.887
where: short stacking energy: -125.749
Base-Backbone interact. energy: -0.254
local terms energy: -126.462783
where:
bonds (distance) C4'-P energy: -22.674
bonds (distance) P-C4' energy: -22.111
flat angles C4'-P-C4' energy: -26.890
flat angles P-C4'-P energy: -17.448
tors. eta vs tors. theta energy: -37.339
Dist. restrs. and SS energy: 2.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 51
Temperature: 1.350000
Total energy: -420.540585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.540585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.832494 (E_RNA)
where:
Base-Base interactions energy: -312.279
where: short stacking energy: -113.709
Base-Backbone interact. energy: -1.082
local terms energy: -118.092192
where:
bonds (distance) C4'-P energy: -16.535
bonds (distance) P-C4' energy: -25.408
flat angles C4'-P-C4' energy: -28.505
flat angles P-C4'-P energy: -13.457
tors. eta vs tors. theta energy: -34.187
Dist. restrs. and SS energy: 9.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.621 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 52
Temperature: 0.900000
Total energy: -562.311488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.311488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.860787 (E_RNA)
where:
Base-Base interactions energy: -402.998
where: short stacking energy: -159.739
Base-Backbone interact. energy: -0.001
local terms energy: -159.940146
where:
bonds (distance) C4'-P energy: -24.307
bonds (distance) P-C4' energy: -28.836
flat angles C4'-P-C4' energy: -32.336
flat angles P-C4'-P energy: -25.393
tors. eta vs tors. theta energy: -49.068
Dist. restrs. and SS energy: 0.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 52
Temperature: 0.950000
Total energy: -557.141068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.141068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.327966 (E_RNA)
where:
Base-Base interactions energy: -392.524
where: short stacking energy: -157.925
Base-Backbone interact. energy: -0.014
local terms energy: -164.961579
where:
bonds (distance) C4'-P energy: -27.364
bonds (distance) P-C4' energy: -33.399
flat angles C4'-P-C4' energy: -31.858
flat angles P-C4'-P energy: -24.943
tors. eta vs tors. theta energy: -47.399
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 52
Temperature: 1.000000
Total energy: -551.568487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.568487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.042835 (E_RNA)
where:
Base-Base interactions energy: -390.891
where: short stacking energy: -154.167
Base-Backbone interact. energy: -0.041
local terms energy: -161.111077
where:
bonds (distance) C4'-P energy: -25.724
bonds (distance) P-C4' energy: -32.919
flat angles C4'-P-C4' energy: -33.119
flat angles P-C4'-P energy: -22.026
tors. eta vs tors. theta energy: -47.324
Dist. restrs. and SS energy: 0.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 52
Temperature: 1.050000
Total energy: -539.080533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.080533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.186037 (E_RNA)
where:
Base-Base interactions energy: -393.318
where: short stacking energy: -147.852
Base-Backbone interact. energy: -0.005
local terms energy: -146.853381
where:
bonds (distance) C4'-P energy: -25.518
bonds (distance) P-C4' energy: -22.506
flat angles C4'-P-C4' energy: -27.481
flat angles P-C4'-P energy: -25.178
tors. eta vs tors. theta energy: -46.171
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.990 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 52
Temperature: 1.100000
Total energy: -527.602924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.602924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.862394 (E_RNA)
where:
Base-Base interactions energy: -379.464
where: short stacking energy: -148.532
Base-Backbone interact. energy: -0.011
local terms energy: -148.387303
where:
bonds (distance) C4'-P energy: -28.197
bonds (distance) P-C4' energy: -27.620
flat angles C4'-P-C4' energy: -26.548
flat angles P-C4'-P energy: -19.894
tors. eta vs tors. theta energy: -46.128
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 52
Temperature: 1.150000
Total energy: -528.601253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.601253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.648083 (E_RNA)
where:
Base-Base interactions energy: -387.851
where: short stacking energy: -156.652
Base-Backbone interact. energy: -0.046
local terms energy: -140.751505
where:
bonds (distance) C4'-P energy: -24.915
bonds (distance) P-C4' energy: -24.642
flat angles C4'-P-C4' energy: -26.371
flat angles P-C4'-P energy: -17.028
tors. eta vs tors. theta energy: -47.797
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: 7, replica: 8
=====================================
Write number: 52
Temperature: 1.200000
Total energy: -516.185222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.185222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.659809 (E_RNA)
where:
Base-Base interactions energy: -370.086
where: short stacking energy: -140.417
Base-Backbone interact. energy: -0.010
local terms energy: -146.563473
where:
bonds (distance) C4'-P energy: -21.669
bonds (distance) P-C4' energy: -21.188
flat angles C4'-P-C4' energy: -33.701
flat angles P-C4'-P energy: -22.821
tors. eta vs tors. theta energy: -47.184
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: 8, replica: 3
=====================================
Write number: 52
Temperature: 1.250000
Total energy: -475.710401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.710401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.976077 (E_RNA)
where:
Base-Base interactions energy: -357.194
where: short stacking energy: -126.594
Base-Backbone interact. energy: -0.614
local terms energy: -118.167859
where:
bonds (distance) C4'-P energy: -17.098
bonds (distance) P-C4' energy: -21.451
flat angles C4'-P-C4' energy: -27.860
flat angles P-C4'-P energy: -12.651
tors. eta vs tors. theta energy: -39.107
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 52
Temperature: 1.300000
Total energy: -435.987442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.987442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.266759 (E_RNA)
where:
Base-Base interactions energy: -313.000
where: short stacking energy: -120.453
Base-Backbone interact. energy: -0.641
local terms energy: -123.625603
where:
bonds (distance) C4'-P energy: -22.940
bonds (distance) P-C4' energy: -20.811
flat angles C4'-P-C4' energy: -28.418
flat angles P-C4'-P energy: -12.158
tors. eta vs tors. theta energy: -39.298
Dist. restrs. and SS energy: 1.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 52
Temperature: 1.350000
Total energy: -418.575268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.575268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.395430 (E_RNA)
where:
Base-Base interactions energy: -294.958
where: short stacking energy: -113.291
Base-Backbone interact. energy: -0.595
local terms energy: -125.100411
where:
bonds (distance) C4'-P energy: -23.505
bonds (distance) P-C4' energy: -24.782
flat angles C4'-P-C4' energy: -21.239
flat angles P-C4'-P energy: -20.680
tors. eta vs tors. theta energy: -34.895
Dist. restrs. and SS energy: 1.820 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 53
Temperature: 0.900000
Total energy: -564.588159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.588159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.141283 (E_RNA)
where:
Base-Base interactions energy: -394.920
where: short stacking energy: -157.826
Base-Backbone interact. energy: -0.354
local terms energy: -169.867590
where:
bonds (distance) C4'-P energy: -31.990
bonds (distance) P-C4' energy: -32.442
flat angles C4'-P-C4' energy: -34.837
flat angles P-C4'-P energy: -23.719
tors. eta vs tors. theta energy: -46.880
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: 2, replica: 4
=====================================
Write number: 53
Temperature: 0.950000
Total energy: -554.446683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.446683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.621274 (E_RNA)
where:
Base-Base interactions energy: -392.747
where: short stacking energy: -155.186
Base-Backbone interact. energy: -0.001
local terms energy: -161.873713
where:
bonds (distance) C4'-P energy: -27.209
bonds (distance) P-C4' energy: -23.546
flat angles C4'-P-C4' energy: -36.177
flat angles P-C4'-P energy: -25.333
tors. eta vs tors. theta energy: -49.610
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 53
Temperature: 1.000000
Total energy: -543.452599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.452599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.289381 (E_RNA)
where:
Base-Base interactions energy: -393.990
where: short stacking energy: -154.986
Base-Backbone interact. energy: -0.154
local terms energy: -150.145731
where:
bonds (distance) C4'-P energy: -21.902
bonds (distance) P-C4' energy: -25.397
flat angles C4'-P-C4' energy: -31.478
flat angles P-C4'-P energy: -22.406
tors. eta vs tors. theta energy: -48.963
Dist. restrs. and SS energy: 0.837 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 53
Temperature: 1.050000
Total energy: -538.474202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.474202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.669550 (E_RNA)
where:
Base-Base interactions energy: -375.165
where: short stacking energy: -152.563
Base-Backbone interact. energy: -0.513
local terms energy: -163.293283
where:
bonds (distance) C4'-P energy: -28.900
bonds (distance) P-C4' energy: -32.873
flat angles C4'-P-C4' energy: -30.209
flat angles P-C4'-P energy: -23.769
tors. eta vs tors. theta energy: -47.543
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 53
Temperature: 1.100000
Total energy: -528.620869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.620869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.513035 (E_RNA)
where:
Base-Base interactions energy: -385.388
where: short stacking energy: -158.857
Base-Backbone interact. energy: 0.412
local terms energy: -146.879044
where:
bonds (distance) C4'-P energy: -25.742
bonds (distance) P-C4' energy: -27.385
flat angles C4'-P-C4' energy: -27.956
flat angles P-C4'-P energy: -17.299
tors. eta vs tors. theta energy: -48.498
Dist. restrs. and SS energy: 2.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 53
Temperature: 1.150000
Total energy: -514.032493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.032493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.539202 (E_RNA)
where:
Base-Base interactions energy: -366.300
where: short stacking energy: -140.658
Base-Backbone interact. energy: -0.003
local terms energy: -148.236276
where:
bonds (distance) C4'-P energy: -28.227
bonds (distance) P-C4' energy: -33.117
flat angles C4'-P-C4' energy: -28.192
flat angles P-C4'-P energy: -17.935
tors. eta vs tors. theta energy: -40.766
Dist. restrs. and SS energy: 0.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 53
Temperature: 1.200000
Total energy: -522.165951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.165951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.347782 (E_RNA)
where:
Base-Base interactions energy: -368.842
where: short stacking energy: -149.610
Base-Backbone interact. energy: -0.006
local terms energy: -153.499735
where:
bonds (distance) C4'-P energy: -21.845
bonds (distance) P-C4' energy: -24.509
flat angles C4'-P-C4' energy: -35.704
flat angles P-C4'-P energy: -23.487
tors. eta vs tors. theta energy: -47.955
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 53
Temperature: 1.250000
Total energy: -471.631752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.631752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.150065 (E_RNA)
where:
Base-Base interactions energy: -347.278
where: short stacking energy: -131.309
Base-Backbone interact. energy: -0.395
local terms energy: -124.476526
where:
bonds (distance) C4'-P energy: -11.099
bonds (distance) P-C4' energy: -28.641
flat angles C4'-P-C4' energy: -24.351
flat angles P-C4'-P energy: -22.934
tors. eta vs tors. theta energy: -37.452
Dist. restrs. and SS energy: 0.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 53
Temperature: 1.300000
Total energy: -466.017775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.017775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.541623 (E_RNA)
where:
Base-Base interactions energy: -341.553
where: short stacking energy: -138.478
Base-Backbone interact. energy: -0.178
local terms energy: -125.811242
where:
bonds (distance) C4'-P energy: -20.573
bonds (distance) P-C4' energy: -20.553
flat angles C4'-P-C4' energy: -25.354
flat angles P-C4'-P energy: -20.932
tors. eta vs tors. theta energy: -38.399
Dist. restrs. and SS energy: 1.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 53
Temperature: 1.350000
Total energy: -475.205949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.205949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.789793 (E_RNA)
where:
Base-Base interactions energy: -347.246
where: short stacking energy: -128.453
Base-Backbone interact. energy: -0.825
local terms energy: -127.718594
where:
bonds (distance) C4'-P energy: -22.012
bonds (distance) P-C4' energy: -26.540
flat angles C4'-P-C4' energy: -21.036
flat angles P-C4'-P energy: -21.511
tors. eta vs tors. theta energy: -36.619
Dist. restrs. and SS energy: 0.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 54
Temperature: 0.900000
Total energy: -559.753958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.753958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.920911 (E_RNA)
where:
Base-Base interactions energy: -401.740
where: short stacking energy: -161.482
Base-Backbone interact. energy: -0.251
local terms energy: -158.530396
where:
bonds (distance) C4'-P energy: -29.462
bonds (distance) P-C4' energy: -25.649
flat angles C4'-P-C4' energy: -28.551
flat angles P-C4'-P energy: -25.022
tors. eta vs tors. theta energy: -49.847
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 54
Temperature: 0.950000
Total energy: -556.059989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.059989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.262778 (E_RNA)
where:
Base-Base interactions energy: -398.218
where: short stacking energy: -158.404
Base-Backbone interact. energy: -0.139
local terms energy: -157.905691
where:
bonds (distance) C4'-P energy: -28.112
bonds (distance) P-C4' energy: -28.674
flat angles C4'-P-C4' energy: -34.477
flat angles P-C4'-P energy: -18.840
tors. eta vs tors. theta energy: -47.802
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 54
Temperature: 1.000000
Total energy: -555.522204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.522204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.664574 (E_RNA)
where:
Base-Base interactions energy: -401.406
where: short stacking energy: -162.262
Base-Backbone interact. energy: -0.184
local terms energy: -154.663387
where:
bonds (distance) C4'-P energy: -26.726
bonds (distance) P-C4' energy: -26.815
flat angles C4'-P-C4' energy: -31.869
flat angles P-C4'-P energy: -20.143
tors. eta vs tors. theta energy: -49.110
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 54
Temperature: 1.050000
Total energy: -541.752867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.752867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.797166 (E_RNA)
where:
Base-Base interactions energy: -386.330
where: short stacking energy: -148.083
Base-Backbone interact. energy: -0.071
local terms energy: -155.395690
where:
bonds (distance) C4'-P energy: -16.691
bonds (distance) P-C4' energy: -27.893
flat angles C4'-P-C4' energy: -34.305
flat angles P-C4'-P energy: -29.212
tors. eta vs tors. theta energy: -47.294
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: 5, replica: 8
=====================================
Write number: 54
Temperature: 1.100000
Total energy: -527.943089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.943089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.027216 (E_RNA)
where:
Base-Base interactions energy: -386.858
where: short stacking energy: -150.223
Base-Backbone interact. energy: -0.115
local terms energy: -141.053928
where:
bonds (distance) C4'-P energy: -16.251
bonds (distance) P-C4' energy: -25.309
flat angles C4'-P-C4' energy: -30.627
flat angles P-C4'-P energy: -20.170
tors. eta vs tors. theta energy: -48.697
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 54
Temperature: 1.150000
Total energy: -525.029645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.029645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.511231 (E_RNA)
where:
Base-Base interactions energy: -389.699
where: short stacking energy: -153.868
Base-Backbone interact. energy: -0.089
local terms energy: -137.201890
where:
bonds (distance) C4'-P energy: -22.986
bonds (distance) P-C4' energy: -23.657
flat angles C4'-P-C4' energy: -25.727
flat angles P-C4'-P energy: -19.753
tors. eta vs tors. theta energy: -45.079
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.479 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 54
Temperature: 1.200000
Total energy: -515.942398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.942398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.928255 (E_RNA)
where:
Base-Base interactions energy: -369.629
where: short stacking energy: -147.570
Base-Backbone interact. energy: -0.007
local terms energy: -147.292393
where:
bonds (distance) C4'-P energy: -25.049
bonds (distance) P-C4' energy: -27.743
flat angles C4'-P-C4' energy: -32.424
flat angles P-C4'-P energy: -18.069
tors. eta vs tors. theta energy: -44.008
Dist. restrs. and SS energy: 0.986 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 54
Temperature: 1.250000
Total energy: -480.688393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.688393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.076291 (E_RNA)
where:
Base-Base interactions energy: -355.246
where: short stacking energy: -133.006
Base-Backbone interact. energy: -0.418
local terms energy: -125.412219
where:
bonds (distance) C4'-P energy: -17.493
bonds (distance) P-C4' energy: -23.744
flat angles C4'-P-C4' energy: -30.510
flat angles P-C4'-P energy: -15.892
tors. eta vs tors. theta energy: -37.774
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 54
Temperature: 1.300000
Total energy: -476.827156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.827156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.028845 (E_RNA)
where:
Base-Base interactions energy: -351.810
where: short stacking energy: -126.847
Base-Backbone interact. energy: -0.744
local terms energy: -124.475639
where:
bonds (distance) C4'-P energy: -21.022
bonds (distance) P-C4' energy: -26.322
flat angles C4'-P-C4' energy: -22.398
flat angles P-C4'-P energy: -19.745
tors. eta vs tors. theta energy: -34.988
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 54
Temperature: 1.350000
Total energy: -438.610950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.610950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.982363 (E_RNA)
where:
Base-Base interactions energy: -314.201
where: short stacking energy: -111.534
Base-Backbone interact. energy: 1.986
local terms energy: -126.768203
where:
bonds (distance) C4'-P energy: -18.721
bonds (distance) P-C4' energy: -28.025
flat angles C4'-P-C4' energy: -31.608
flat angles P-C4'-P energy: -14.522
tors. eta vs tors. theta energy: -33.892
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 55
Temperature: 0.900000
Total energy: -562.402756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.402756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.505505 (E_RNA)
where:
Base-Base interactions energy: -408.260
where: short stacking energy: -161.024
Base-Backbone interact. energy: -0.000
local terms energy: -154.244912
where:
bonds (distance) C4'-P energy: -26.584
bonds (distance) P-C4' energy: -25.440
flat angles C4'-P-C4' energy: -33.272
flat angles P-C4'-P energy: -20.206
tors. eta vs tors. theta energy: -48.743
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 55
Temperature: 0.950000
Total energy: -559.027506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.027506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.494100 (E_RNA)
where:
Base-Base interactions energy: -399.379
where: short stacking energy: -151.306
Base-Backbone interact. energy: -0.003
local terms energy: -160.112068
where:
bonds (distance) C4'-P energy: -27.116
bonds (distance) P-C4' energy: -29.443
flat angles C4'-P-C4' energy: -30.860
flat angles P-C4'-P energy: -24.850
tors. eta vs tors. theta energy: -47.844
Dist. restrs. and SS energy: 0.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 55
Temperature: 1.000000
Total energy: -547.967903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.967903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.024096 (E_RNA)
where:
Base-Base interactions energy: -399.710
where: short stacking energy: -157.041
Base-Backbone interact. energy: -0.001
local terms energy: -148.313778
where:
bonds (distance) C4'-P energy: -18.726
bonds (distance) P-C4' energy: -25.575
flat angles C4'-P-C4' energy: -31.976
flat angles P-C4'-P energy: -25.125
tors. eta vs tors. theta energy: -46.912
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 55
Temperature: 1.050000
Total energy: -528.471116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.471116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.614907 (E_RNA)
where:
Base-Base interactions energy: -383.049
where: short stacking energy: -153.937
Base-Backbone interact. energy: -0.027
local terms energy: -145.539140
where:
bonds (distance) C4'-P energy: -22.807
bonds (distance) P-C4' energy: -25.292
flat angles C4'-P-C4' energy: -28.038
flat angles P-C4'-P energy: -21.691
tors. eta vs tors. theta energy: -47.711
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 55
Temperature: 1.100000
Total energy: -524.480731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.480731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.959419 (E_RNA)
where:
Base-Base interactions energy: -383.653
where: short stacking energy: -151.430
Base-Backbone interact. energy: -0.012
local terms energy: -141.294771
where:
bonds (distance) C4'-P energy: -23.121
bonds (distance) P-C4' energy: -23.043
flat angles C4'-P-C4' energy: -33.161
flat angles P-C4'-P energy: -17.727
tors. eta vs tors. theta energy: -44.243
Dist. restrs. and SS energy: 0.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 55
Temperature: 1.150000
Total energy: -538.183153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.183153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.259043 (E_RNA)
where:
Base-Base interactions energy: -387.521
where: short stacking energy: -148.834
Base-Backbone interact. energy: -0.017
local terms energy: -151.720277
where:
bonds (distance) C4'-P energy: -20.636
bonds (distance) P-C4' energy: -27.538
flat angles C4'-P-C4' energy: -30.035
flat angles P-C4'-P energy: -23.614
tors. eta vs tors. theta energy: -49.898
Dist. restrs. and SS energy: 1.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 55
Temperature: 1.200000
Total energy: -523.687558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.687558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.070935 (E_RNA)
where:
Base-Base interactions energy: -390.986
where: short stacking energy: -152.161
Base-Backbone interact. energy: -0.004
local terms energy: -133.960633
where:
bonds (distance) C4'-P energy: -18.823
bonds (distance) P-C4' energy: -25.514
flat angles C4'-P-C4' energy: -24.250
flat angles P-C4'-P energy: -17.671
tors. eta vs tors. theta energy: -47.703
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.880 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 55
Temperature: 1.250000
Total energy: -489.350361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.350361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.000748 (E_RNA)
where:
Base-Base interactions energy: -346.361
where: short stacking energy: -133.621
Base-Backbone interact. energy: -0.956
local terms energy: -142.683726
where:
bonds (distance) C4'-P energy: -28.809
bonds (distance) P-C4' energy: -22.166
flat angles C4'-P-C4' energy: -28.804
flat angles P-C4'-P energy: -22.547
tors. eta vs tors. theta energy: -40.358
Dist. restrs. and SS energy: 0.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 55
Temperature: 1.300000
Total energy: -483.464628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.464628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.010035 (E_RNA)
where:
Base-Base interactions energy: -344.929
where: short stacking energy: -129.441
Base-Backbone interact. energy: -0.091
local terms energy: -140.678164
where:
bonds (distance) C4'-P energy: -25.614
bonds (distance) P-C4' energy: -28.795
flat angles C4'-P-C4' energy: -28.960
flat angles P-C4'-P energy: -19.501
tors. eta vs tors. theta energy: -37.808
Dist. restrs. and SS energy: 0.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.688 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 55
Temperature: 1.350000
Total energy: -418.722280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.722280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.752798 (E_RNA)
where:
Base-Base interactions energy: -309.337
where: short stacking energy: -121.079
Base-Backbone interact. energy: 1.253
local terms energy: -114.668689
where:
bonds (distance) C4'-P energy: -23.056
bonds (distance) P-C4' energy: -18.058
flat angles C4'-P-C4' energy: -22.582
flat angles P-C4'-P energy: -17.583
tors. eta vs tors. theta energy: -33.389
Dist. restrs. and SS energy: 4.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 56
Temperature: 0.900000
Total energy: -571.497037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.497037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.877742 (E_RNA)
where:
Base-Base interactions energy: -403.850
where: short stacking energy: -161.044
Base-Backbone interact. energy: -0.127
local terms energy: -167.900855
where:
bonds (distance) C4'-P energy: -31.973
bonds (distance) P-C4' energy: -25.669
flat angles C4'-P-C4' energy: -31.321
flat angles P-C4'-P energy: -30.194
tors. eta vs tors. theta energy: -48.743
Dist. restrs. and SS energy: 0.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 56
Temperature: 0.950000
Total energy: -554.907340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.907340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.338419 (E_RNA)
where:
Base-Base interactions energy: -400.655
where: short stacking energy: -161.129
Base-Backbone interact. energy: -0.017
local terms energy: -154.666727
where:
bonds (distance) C4'-P energy: -21.717
bonds (distance) P-C4' energy: -31.121
flat angles C4'-P-C4' energy: -32.956
flat angles P-C4'-P energy: -18.483
tors. eta vs tors. theta energy: -50.389
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: 8
=====================================
Write number: 56
Temperature: 1.000000
Total energy: -552.032782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.032782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.342058 (E_RNA)
where:
Base-Base interactions energy: -392.764
where: short stacking energy: -156.766
Base-Backbone interact. energy: -0.500
local terms energy: -159.077345
where:
bonds (distance) C4'-P energy: -28.155
bonds (distance) P-C4' energy: -32.533
flat angles C4'-P-C4' energy: -29.713
flat angles P-C4'-P energy: -24.227
tors. eta vs tors. theta energy: -44.450
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 56
Temperature: 1.050000
Total energy: -537.276081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.276081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.477507 (E_RNA)
where:
Base-Base interactions energy: -389.898
where: short stacking energy: -152.741
Base-Backbone interact. energy: -0.165
local terms energy: -147.414037
where:
bonds (distance) C4'-P energy: -16.950
bonds (distance) P-C4' energy: -27.702
flat angles C4'-P-C4' energy: -34.027
flat angles P-C4'-P energy: -20.571
tors. eta vs tors. theta energy: -48.163
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 56
Temperature: 1.100000
Total energy: -534.837523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.837523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.245180 (E_RNA)
where:
Base-Base interactions energy: -389.561
where: short stacking energy: -142.567
Base-Backbone interact. energy: -0.041
local terms energy: -146.464956
where:
bonds (distance) C4'-P energy: -26.557
bonds (distance) P-C4' energy: -22.835
flat angles C4'-P-C4' energy: -30.962
flat angles P-C4'-P energy: -20.172
tors. eta vs tors. theta energy: -45.939
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.821 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 56
Temperature: 1.150000
Total energy: -525.119275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.119275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.297041 (E_RNA)
where:
Base-Base interactions energy: -380.038
where: short stacking energy: -152.630
Base-Backbone interact. energy: -0.427
local terms energy: -145.131645
where:
bonds (distance) C4'-P energy: -24.895
bonds (distance) P-C4' energy: -29.503
flat angles C4'-P-C4' energy: -28.449
flat angles P-C4'-P energy: -15.656
tors. eta vs tors. theta energy: -46.630
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 56
Temperature: 1.200000
Total energy: -497.717761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.717761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.831125 (E_RNA)
where:
Base-Base interactions energy: -366.809
where: short stacking energy: -136.629
Base-Backbone interact. energy: -1.699
local terms energy: -129.322636
where:
bonds (distance) C4'-P energy: -18.194
bonds (distance) P-C4' energy: -25.508
flat angles C4'-P-C4' energy: -25.278
flat angles P-C4'-P energy: -19.290
tors. eta vs tors. theta energy: -41.053
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 56
Temperature: 1.250000
Total energy: -517.414718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.414718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.139455 (E_RNA)
where:
Base-Base interactions energy: -372.554
where: short stacking energy: -143.218
Base-Backbone interact. energy: -0.046
local terms energy: -145.539412
where:
bonds (distance) C4'-P energy: -23.179
bonds (distance) P-C4' energy: -29.578
flat angles C4'-P-C4' energy: -26.758
flat angles P-C4'-P energy: -23.725
tors. eta vs tors. theta energy: -42.300
Dist. restrs. and SS energy: 0.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 56
Temperature: 1.300000
Total energy: -468.011061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.011061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.527565 (E_RNA)
where:
Base-Base interactions energy: -337.680
where: short stacking energy: -129.313
Base-Backbone interact. energy: -0.843
local terms energy: -130.005102
where:
bonds (distance) C4'-P energy: -16.431
bonds (distance) P-C4' energy: -25.217
flat angles C4'-P-C4' energy: -24.736
flat angles P-C4'-P energy: -19.425
tors. eta vs tors. theta energy: -44.196
Dist. restrs. and SS energy: 0.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 56
Temperature: 1.350000
Total energy: -420.063153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.063153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.504994 (E_RNA)
where:
Base-Base interactions energy: -312.756
where: short stacking energy: -118.536
Base-Backbone interact. energy: -1.035
local terms energy: -110.713839
where:
bonds (distance) C4'-P energy: -20.496
bonds (distance) P-C4' energy: -23.588
flat angles C4'-P-C4' energy: -18.483
flat angles P-C4'-P energy: -14.680
tors. eta vs tors. theta energy: -33.468
Dist. restrs. and SS energy: 4.442 (S_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: 57
Temperature: 0.900000
Total energy: -571.874687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.874687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.892845 (E_RNA)
where:
Base-Base interactions energy: -398.785
where: short stacking energy: -158.083
Base-Backbone interact. energy: -0.002
local terms energy: -173.105851
where:
bonds (distance) C4'-P energy: -29.294
bonds (distance) P-C4' energy: -31.741
flat angles C4'-P-C4' energy: -35.633
flat angles P-C4'-P energy: -26.754
tors. eta vs tors. theta energy: -49.684
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 57
Temperature: 0.950000
Total energy: -560.587952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.587952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.689346 (E_RNA)
where:
Base-Base interactions energy: -394.631
where: short stacking energy: -158.582
Base-Backbone interact. energy: -0.003
local terms energy: -166.056015
where:
bonds (distance) C4'-P energy: -27.829
bonds (distance) P-C4' energy: -30.597
flat angles C4'-P-C4' energy: -32.748
flat angles P-C4'-P energy: -22.623
tors. eta vs tors. theta energy: -52.259
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 57
Temperature: 1.000000
Total energy: -558.048239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.048239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.137201 (E_RNA)
where:
Base-Base interactions energy: -401.928
where: short stacking energy: -161.220
Base-Backbone interact. energy: -0.001
local terms energy: -156.207639
where:
bonds (distance) C4'-P energy: -27.993
bonds (distance) P-C4' energy: -25.525
flat angles C4'-P-C4' energy: -31.388
flat angles P-C4'-P energy: -24.994
tors. eta vs tors. theta energy: -46.307
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 57
Temperature: 1.050000
Total energy: -549.856721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.856721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.968694 (E_RNA)
where:
Base-Base interactions energy: -399.362
where: short stacking energy: -155.839
Base-Backbone interact. energy: -0.202
local terms energy: -150.405245
where:
bonds (distance) C4'-P energy: -19.851
bonds (distance) P-C4' energy: -27.825
flat angles C4'-P-C4' energy: -31.231
flat angles P-C4'-P energy: -23.272
tors. eta vs tors. theta energy: -48.226
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: 10
=====================================
Write number: 57
Temperature: 1.100000
Total energy: -534.553694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.553694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.694250 (E_RNA)
where:
Base-Base interactions energy: -383.981
where: short stacking energy: -148.216
Base-Backbone interact. energy: -0.574
local terms energy: -150.138777
where:
bonds (distance) C4'-P energy: -25.619
bonds (distance) P-C4' energy: -26.759
flat angles C4'-P-C4' energy: -32.510
flat angles P-C4'-P energy: -19.846
tors. eta vs tors. theta energy: -45.405
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 57
Temperature: 1.150000
Total energy: -524.724181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.724181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.632644 (E_RNA)
where:
Base-Base interactions energy: -377.822
where: short stacking energy: -145.303
Base-Backbone interact. energy: -0.001
local terms energy: -147.809844
where:
bonds (distance) C4'-P energy: -21.723
bonds (distance) P-C4' energy: -19.694
flat angles C4'-P-C4' energy: -32.222
flat angles P-C4'-P energy: -25.646
tors. eta vs tors. theta energy: -48.525
Dist. restrs. and SS energy: 0.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 57
Temperature: 1.200000
Total energy: -480.654237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.654237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.020550 (E_RNA)
where:
Base-Base interactions energy: -347.279
where: short stacking energy: -127.057
Base-Backbone interact. energy: -0.615
local terms energy: -133.126415
where:
bonds (distance) C4'-P energy: -28.847
bonds (distance) P-C4' energy: -30.119
flat angles C4'-P-C4' energy: -20.740
flat angles P-C4'-P energy: -18.664
tors. eta vs tors. theta energy: -34.756
Dist. restrs. and SS energy: 0.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 57
Temperature: 1.250000
Total energy: -508.396851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.396851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.924341 (E_RNA)
where:
Base-Base interactions energy: -366.624
where: short stacking energy: -148.179
Base-Backbone interact. energy: -0.255
local terms energy: -142.044801
where:
bonds (distance) C4'-P energy: -25.900
bonds (distance) P-C4' energy: -23.125
flat angles C4'-P-C4' energy: -27.860
flat angles P-C4'-P energy: -18.521
tors. eta vs tors. theta energy: -46.638
Dist. restrs. and SS energy: 0.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 57
Temperature: 1.300000
Total energy: -470.913829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.913829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.340084 (E_RNA)
where:
Base-Base interactions energy: -334.314
where: short stacking energy: -125.979
Base-Backbone interact. energy: -1.040
local terms energy: -135.986039
where:
bonds (distance) C4'-P energy: -21.869
bonds (distance) P-C4' energy: -23.730
flat angles C4'-P-C4' energy: -28.232
flat angles P-C4'-P energy: -16.672
tors. eta vs tors. theta energy: -45.484
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: 5
=====================================
Write number: 57
Temperature: 1.350000
Total energy: -422.548043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.548043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.579358 (E_RNA)
where:
Base-Base interactions energy: -311.333
where: short stacking energy: -114.026
Base-Backbone interact. energy: -0.070
local terms energy: -112.176284
where:
bonds (distance) C4'-P energy: -23.370
bonds (distance) P-C4' energy: -18.677
flat angles C4'-P-C4' energy: -22.648
flat angles P-C4'-P energy: -14.644
tors. eta vs tors. theta energy: -32.836
Dist. restrs. and SS energy: 1.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 58
Temperature: 0.900000
Total energy: -565.851991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.851991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.990160 (E_RNA)
where:
Base-Base interactions energy: -402.825
where: short stacking energy: -159.501
Base-Backbone interact. energy: -0.003
local terms energy: -163.162096
where:
bonds (distance) C4'-P energy: -25.596
bonds (distance) P-C4' energy: -31.478
flat angles C4'-P-C4' energy: -32.921
flat angles P-C4'-P energy: -24.650
tors. eta vs tors. theta energy: -48.518
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 58
Temperature: 0.950000
Total energy: -558.236257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.236257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.383322 (E_RNA)
where:
Base-Base interactions energy: -401.445
where: short stacking energy: -157.633
Base-Backbone interact. energy: -0.002
local terms energy: -156.936667
where:
bonds (distance) C4'-P energy: -22.568
bonds (distance) P-C4' energy: -32.887
flat angles C4'-P-C4' energy: -33.566
flat angles P-C4'-P energy: -21.376
tors. eta vs tors. theta energy: -46.540
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: 8
=====================================
Write number: 58
Temperature: 1.000000
Total energy: -555.894993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.894993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.379328 (E_RNA)
where:
Base-Base interactions energy: -396.715
where: short stacking energy: -159.949
Base-Backbone interact. energy: -0.000
local terms energy: -159.663717
where:
bonds (distance) C4'-P energy: -27.125
bonds (distance) P-C4' energy: -29.070
flat angles C4'-P-C4' energy: -33.798
flat angles P-C4'-P energy: -21.004
tors. eta vs tors. theta energy: -48.668
Dist. restrs. and SS energy: 0.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 58
Temperature: 1.050000
Total energy: -546.165008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.165008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.360730 (E_RNA)
where:
Base-Base interactions energy: -393.954
where: short stacking energy: -156.053
Base-Backbone interact. energy: -0.005
local terms energy: -153.327625
where:
bonds (distance) C4'-P energy: -26.505
bonds (distance) P-C4' energy: -23.095
flat angles C4'-P-C4' energy: -32.374
flat angles P-C4'-P energy: -22.773
tors. eta vs tors. theta energy: -48.581
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.925 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 58
Temperature: 1.100000
Total energy: -537.198934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.198934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.374378 (E_RNA)
where:
Base-Base interactions energy: -393.761
where: short stacking energy: -152.471
Base-Backbone interact. energy: -0.008
local terms energy: -143.605432
where:
bonds (distance) C4'-P energy: -18.078
bonds (distance) P-C4' energy: -26.248
flat angles C4'-P-C4' energy: -28.842
flat angles P-C4'-P energy: -23.607
tors. eta vs tors. theta energy: -46.831
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 58
Temperature: 1.150000
Total energy: -531.254695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.254695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.687508 (E_RNA)
where:
Base-Base interactions energy: -386.250
where: short stacking energy: -154.351
Base-Backbone interact. energy: -0.012
local terms energy: -145.424756
where:
bonds (distance) C4'-P energy: -21.184
bonds (distance) P-C4' energy: -20.923
flat angles C4'-P-C4' energy: -31.558
flat angles P-C4'-P energy: -24.704
tors. eta vs tors. theta energy: -47.057
Dist. restrs. and SS energy: 0.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 58
Temperature: 1.200000
Total energy: -515.948633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.948633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.202722 (E_RNA)
where:
Base-Base interactions energy: -378.674
where: short stacking energy: -152.913
Base-Backbone interact. energy: -0.004
local terms energy: -138.950345
where:
bonds (distance) C4'-P energy: -19.926
bonds (distance) P-C4' energy: -23.843
flat angles C4'-P-C4' energy: -27.481
flat angles P-C4'-P energy: -20.446
tors. eta vs tors. theta energy: -47.253
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.426 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 58
Temperature: 1.250000
Total energy: -478.364094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.364094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.930591 (E_RNA)
where:
Base-Base interactions energy: -342.021
where: short stacking energy: -123.982
Base-Backbone interact. energy: -0.644
local terms energy: -136.265959
where:
bonds (distance) C4'-P energy: -20.012
bonds (distance) P-C4' energy: -34.277
flat angles C4'-P-C4' energy: -20.681
flat angles P-C4'-P energy: -21.813
tors. eta vs tors. theta energy: -39.483
Dist. restrs. and SS energy: 0.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 58
Temperature: 1.300000
Total energy: -477.258129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.258129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.689493 (E_RNA)
where:
Base-Base interactions energy: -338.023
where: short stacking energy: -123.552
Base-Backbone interact. energy: -0.180
local terms energy: -139.644925
where:
bonds (distance) C4'-P energy: -23.197
bonds (distance) P-C4' energy: -26.024
flat angles C4'-P-C4' energy: -30.328
flat angles P-C4'-P energy: -16.521
tors. eta vs tors. theta energy: -43.575
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 58
Temperature: 1.350000
Total energy: -429.732457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.732457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.463852 (E_RNA)
where:
Base-Base interactions energy: -307.312
where: short stacking energy: -118.938
Base-Backbone interact. energy: -0.463
local terms energy: -124.689255
where:
bonds (distance) C4'-P energy: -24.428
bonds (distance) P-C4' energy: -17.089
flat angles C4'-P-C4' energy: -28.013
flat angles P-C4'-P energy: -18.706
tors. eta vs tors. theta energy: -36.454
Dist. restrs. and SS energy: 2.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 59
Temperature: 0.900000
Total energy: -565.662846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.662846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.863063 (E_RNA)
where:
Base-Base interactions energy: -403.762
where: short stacking energy: -156.014
Base-Backbone interact. energy: -0.001
local terms energy: -162.100511
where:
bonds (distance) C4'-P energy: -27.859
bonds (distance) P-C4' energy: -30.345
flat angles C4'-P-C4' energy: -31.241
flat angles P-C4'-P energy: -25.147
tors. eta vs tors. theta energy: -47.509
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 59
Temperature: 0.950000
Total energy: -554.799317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.799317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.912091 (E_RNA)
where:
Base-Base interactions energy: -397.577
where: short stacking energy: -151.795
Base-Backbone interact. energy: -0.006
local terms energy: -157.328432
where:
bonds (distance) C4'-P energy: -23.811
bonds (distance) P-C4' energy: -29.266
flat angles C4'-P-C4' energy: -32.558
flat angles P-C4'-P energy: -24.421
tors. eta vs tors. theta energy: -47.272
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 59
Temperature: 1.000000
Total energy: -552.433680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.433680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.689979 (E_RNA)
where:
Base-Base interactions energy: -395.646
where: short stacking energy: -157.182
Base-Backbone interact. energy: -0.005
local terms energy: -157.038706
where:
bonds (distance) C4'-P energy: -18.803
bonds (distance) P-C4' energy: -32.686
flat angles C4'-P-C4' energy: -31.702
flat angles P-C4'-P energy: -23.872
tors. eta vs tors. theta energy: -49.976
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 59
Temperature: 1.050000
Total energy: -532.390127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.390127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.766101 (E_RNA)
where:
Base-Base interactions energy: -388.145
where: short stacking energy: -153.926
Base-Backbone interact. energy: -0.652
local terms energy: -143.968387
where:
bonds (distance) C4'-P energy: -19.395
bonds (distance) P-C4' energy: -27.286
flat angles C4'-P-C4' energy: -30.311
flat angles P-C4'-P energy: -21.689
tors. eta vs tors. theta energy: -45.287
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: 6
=====================================
Write number: 59
Temperature: 1.100000
Total energy: -539.333536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.333536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.863697 (E_RNA)
where:
Base-Base interactions energy: -388.283
where: short stacking energy: -149.110
Base-Backbone interact. energy: -0.088
local terms energy: -151.493495
where:
bonds (distance) C4'-P energy: -26.999
bonds (distance) P-C4' energy: -29.125
flat angles C4'-P-C4' energy: -29.989
flat angles P-C4'-P energy: -18.579
tors. eta vs tors. theta energy: -46.801
Dist. restrs. and SS energy: 0.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 59
Temperature: 1.150000
Total energy: -531.833858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.833858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.081864 (E_RNA)
where:
Base-Base interactions energy: -382.596
where: short stacking energy: -148.508
Base-Backbone interact. energy: -0.012
local terms energy: -149.473342
where:
bonds (distance) C4'-P energy: -26.070
bonds (distance) P-C4' energy: -19.843
flat angles C4'-P-C4' energy: -33.099
flat angles P-C4'-P energy: -23.604
tors. eta vs tors. theta energy: -46.857
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 59
Temperature: 1.200000
Total energy: -507.176662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.176662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.448274 (E_RNA)
where:
Base-Base interactions energy: -367.205
where: short stacking energy: -144.199
Base-Backbone interact. energy: -0.614
local terms energy: -139.628533
where:
bonds (distance) C4'-P energy: -26.315
bonds (distance) P-C4' energy: -23.365
flat angles C4'-P-C4' energy: -27.739
flat angles P-C4'-P energy: -18.335
tors. eta vs tors. theta energy: -43.875
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 59
Temperature: 1.250000
Total energy: -488.263535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.263535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.796399 (E_RNA)
where:
Base-Base interactions energy: -356.940
where: short stacking energy: -137.520
Base-Backbone interact. energy: -0.180
local terms energy: -132.375538
where:
bonds (distance) C4'-P energy: -22.165
bonds (distance) P-C4' energy: -22.466
flat angles C4'-P-C4' energy: -24.990
flat angles P-C4'-P energy: -21.446
tors. eta vs tors. theta energy: -41.309
Dist. restrs. and SS energy: 0.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.699 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 59
Temperature: 1.300000
Total energy: -470.019996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.019996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.523153 (E_RNA)
where:
Base-Base interactions energy: -342.571
where: short stacking energy: -134.205
Base-Backbone interact. energy: -0.547
local terms energy: -127.405097
where:
bonds (distance) C4'-P energy: -21.759
bonds (distance) P-C4' energy: -20.714
flat angles C4'-P-C4' energy: -26.894
flat angles P-C4'-P energy: -16.772
tors. eta vs tors. theta energy: -41.265
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: 10, replica: 5
=====================================
Write number: 59
Temperature: 1.350000
Total energy: -440.662278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.662278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.342128 (E_RNA)
where:
Base-Base interactions energy: -320.963
where: short stacking energy: -115.147
Base-Backbone interact. energy: -0.143
local terms energy: -120.236637
where:
bonds (distance) C4'-P energy: -21.888
bonds (distance) P-C4' energy: -22.871
flat angles C4'-P-C4' energy: -27.823
flat angles P-C4'-P energy: -19.454
tors. eta vs tors. theta energy: -28.200
Dist. restrs. and SS energy: 0.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 60
Temperature: 0.900000
Total energy: -570.276398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.276398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.506835 (E_RNA)
where:
Base-Base interactions energy: -400.986
where: short stacking energy: -163.973
Base-Backbone interact. energy: -0.002
local terms energy: -169.519192
where:
bonds (distance) C4'-P energy: -26.432
bonds (distance) P-C4' energy: -30.669
flat angles C4'-P-C4' energy: -35.316
flat angles P-C4'-P energy: -25.396
tors. eta vs tors. theta energy: -51.706
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 60
Temperature: 0.950000
Total energy: -558.394067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.394067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.532362 (E_RNA)
where:
Base-Base interactions energy: -406.629
where: short stacking energy: -158.438
Base-Backbone interact. energy: -0.064
local terms energy: -151.839939
where:
bonds (distance) C4'-P energy: -19.909
bonds (distance) P-C4' energy: -31.034
flat angles C4'-P-C4' energy: -33.045
flat angles P-C4'-P energy: -17.384
tors. eta vs tors. theta energy: -50.467
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 60
Temperature: 1.000000
Total energy: -551.983402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.983402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.488780 (E_RNA)
where:
Base-Base interactions energy: -389.903
where: short stacking energy: -154.151
Base-Backbone interact. energy: -0.001
local terms energy: -163.822400
where:
bonds (distance) C4'-P energy: -29.132
bonds (distance) P-C4' energy: -29.225
flat angles C4'-P-C4' energy: -32.932
flat angles P-C4'-P energy: -21.911
tors. eta vs tors. theta energy: -50.622
Dist. restrs. and SS energy: 0.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.237 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 60
Temperature: 1.050000
Total energy: -546.313408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.313408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.534051 (E_RNA)
where:
Base-Base interactions energy: -389.280
where: short stacking energy: -154.221
Base-Backbone interact. energy: -0.004
local terms energy: -157.249686
where:
bonds (distance) C4'-P energy: -26.535
bonds (distance) P-C4' energy: -24.417
flat angles C4'-P-C4' energy: -32.448
flat angles P-C4'-P energy: -25.167
tors. eta vs tors. theta energy: -48.683
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 60
Temperature: 1.100000
Total energy: -537.736390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.736390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.996990 (E_RNA)
where:
Base-Base interactions energy: -388.663
where: short stacking energy: -151.119
Base-Backbone interact. energy: -0.007
local terms energy: -149.326852
where:
bonds (distance) C4'-P energy: -30.751
bonds (distance) P-C4' energy: -18.878
flat angles C4'-P-C4' energy: -31.345
flat angles P-C4'-P energy: -18.389
tors. eta vs tors. theta energy: -49.964
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 60
Temperature: 1.150000
Total energy: -524.050655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.050655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.365653 (E_RNA)
where:
Base-Base interactions energy: -372.831
where: short stacking energy: -149.898
Base-Backbone interact. energy: -0.015
local terms energy: -151.519498
where:
bonds (distance) C4'-P energy: -24.448
bonds (distance) P-C4' energy: -27.823
flat angles C4'-P-C4' energy: -28.808
flat angles P-C4'-P energy: -25.020
tors. eta vs tors. theta energy: -45.421
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 60
Temperature: 1.200000
Total energy: -495.006476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.006476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.415897 (E_RNA)
where:
Base-Base interactions energy: -354.834
where: short stacking energy: -137.660
Base-Backbone interact. energy: -0.135
local terms energy: -141.178214
where:
bonds (distance) C4'-P energy: -22.453
bonds (distance) P-C4' energy: -30.485
flat angles C4'-P-C4' energy: -28.077
flat angles P-C4'-P energy: -16.347
tors. eta vs tors. theta energy: -43.816
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.731 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 60
Temperature: 1.250000
Total energy: -506.745150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.745150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.987618 (E_RNA)
where:
Base-Base interactions energy: -358.505
where: short stacking energy: -139.128
Base-Backbone interact. energy: -0.014
local terms energy: -149.468703
where:
bonds (distance) C4'-P energy: -26.078
bonds (distance) P-C4' energy: -31.486
flat angles C4'-P-C4' energy: -24.941
flat angles P-C4'-P energy: -21.967
tors. eta vs tors. theta energy: -44.996
Dist. restrs. and SS energy: 1.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 60
Temperature: 1.300000
Total energy: -469.614905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.614905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.786503 (E_RNA)
where:
Base-Base interactions energy: -351.464
where: short stacking energy: -123.917
Base-Backbone interact. energy: -1.190
local terms energy: -117.279683
where:
bonds (distance) C4'-P energy: -15.669
bonds (distance) P-C4' energy: -20.129
flat angles C4'-P-C4' energy: -29.125
flat angles P-C4'-P energy: -13.126
tors. eta vs tors. theta energy: -39.230
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 60
Temperature: 1.350000
Total energy: -424.670986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.670986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.204841 (E_RNA)
where:
Base-Base interactions energy: -314.711
where: short stacking energy: -115.451
Base-Backbone interact. energy: 6.071
local terms energy: -117.565509
where:
bonds (distance) C4'-P energy: -16.162
bonds (distance) P-C4' energy: -24.993
flat angles C4'-P-C4' energy: -28.029
flat angles P-C4'-P energy: -15.316
tors. eta vs tors. theta energy: -33.066
Dist. restrs. and SS energy: 1.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 61
Temperature: 0.900000
Total energy: -568.043957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.043957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.408133 (E_RNA)
where:
Base-Base interactions energy: -401.561
where: short stacking energy: -163.054
Base-Backbone interact. energy: -0.520
local terms energy: -166.326690
where:
bonds (distance) C4'-P energy: -30.092
bonds (distance) P-C4' energy: -29.337
flat angles C4'-P-C4' energy: -30.207
flat angles P-C4'-P energy: -26.936
tors. eta vs tors. theta energy: -49.755
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 61
Temperature: 0.950000
Total energy: -549.483229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.483229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.627682 (E_RNA)
where:
Base-Base interactions energy: -393.732
where: short stacking energy: -155.433
Base-Backbone interact. energy: -0.002
local terms energy: -156.024536
where:
bonds (distance) C4'-P energy: -25.067
bonds (distance) P-C4' energy: -30.569
flat angles C4'-P-C4' energy: -28.509
flat angles P-C4'-P energy: -27.032
tors. eta vs tors. theta energy: -44.847
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 61
Temperature: 1.000000
Total energy: -553.366670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.366670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.953290 (E_RNA)
where:
Base-Base interactions energy: -402.311
where: short stacking energy: -160.802
Base-Backbone interact. energy: -0.123
local terms energy: -151.519810
where:
bonds (distance) C4'-P energy: -22.088
bonds (distance) P-C4' energy: -26.215
flat angles C4'-P-C4' energy: -28.649
flat angles P-C4'-P energy: -24.206
tors. eta vs tors. theta energy: -50.362
Dist. restrs. and SS energy: 0.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 61
Temperature: 1.050000
Total energy: -544.182466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.182466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.714068 (E_RNA)
where:
Base-Base interactions energy: -379.018
where: short stacking energy: -151.117
Base-Backbone interact. energy: -0.053
local terms energy: -165.643715
where:
bonds (distance) C4'-P energy: -28.018
bonds (distance) P-C4' energy: -30.816
flat angles C4'-P-C4' energy: -34.074
flat angles P-C4'-P energy: -24.310
tors. eta vs tors. theta energy: -48.426
Dist. restrs. and SS energy: 0.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 61
Temperature: 1.100000
Total energy: -534.206535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.206535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.074281 (E_RNA)
where:
Base-Base interactions energy: -378.865
where: short stacking energy: -155.331
Base-Backbone interact. energy: -0.003
local terms energy: -156.995916
where:
bonds (distance) C4'-P energy: -16.857
bonds (distance) P-C4' energy: -31.858
flat angles C4'-P-C4' energy: -34.078
flat angles P-C4'-P energy: -24.242
tors. eta vs tors. theta energy: -49.962
Dist. restrs. and SS energy: 0.868 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.790 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 61
Temperature: 1.150000
Total energy: -513.161436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.161436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.540151 (E_RNA)
where:
Base-Base interactions energy: -366.916
where: short stacking energy: -134.200
Base-Backbone interact. energy: -0.011
local terms energy: -146.613881
where:
bonds (distance) C4'-P energy: -24.900
bonds (distance) P-C4' energy: -25.399
flat angles C4'-P-C4' energy: -30.186
flat angles P-C4'-P energy: -19.724
tors. eta vs tors. theta energy: -46.405
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 61
Temperature: 1.200000
Total energy: -504.078071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.078071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.446182 (E_RNA)
where:
Base-Base interactions energy: -361.787
where: short stacking energy: -133.504
Base-Backbone interact. energy: -0.069
local terms energy: -145.892703
where:
bonds (distance) C4'-P energy: -24.549
bonds (distance) P-C4' energy: -27.194
flat angles C4'-P-C4' energy: -26.796
flat angles P-C4'-P energy: -23.493
tors. eta vs tors. theta energy: -43.861
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.303 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 61
Temperature: 1.250000
Total energy: -518.214880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.214880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.587308 (E_RNA)
where:
Base-Base interactions energy: -376.280
where: short stacking energy: -147.233
Base-Backbone interact. energy: -0.043
local terms energy: -142.264673
where:
bonds (distance) C4'-P energy: -23.780
bonds (distance) P-C4' energy: -30.397
flat angles C4'-P-C4' energy: -27.695
flat angles P-C4'-P energy: -14.362
tors. eta vs tors. theta energy: -46.031
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 61
Temperature: 1.300000
Total energy: -478.221706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.221706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.992181 (E_RNA)
where:
Base-Base interactions energy: -342.532
where: short stacking energy: -130.802
Base-Backbone interact. energy: -0.215
local terms energy: -136.739021
where:
bonds (distance) C4'-P energy: -22.961
bonds (distance) P-C4' energy: -25.269
flat angles C4'-P-C4' energy: -24.698
flat angles P-C4'-P energy: -20.187
tors. eta vs tors. theta energy: -43.625
Dist. restrs. and SS energy: 0.770 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 61
Temperature: 1.350000
Total energy: -425.769527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.769527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.453271 (E_RNA)
where:
Base-Base interactions energy: -307.975
where: short stacking energy: -107.219
Base-Backbone interact. energy: 0.775
local terms energy: -119.254040
where:
bonds (distance) C4'-P energy: -14.924
bonds (distance) P-C4' energy: -31.668
flat angles C4'-P-C4' energy: -26.809
flat angles P-C4'-P energy: -17.840
tors. eta vs tors. theta energy: -28.014
Dist. restrs. and SS energy: 0.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 62
Temperature: 0.900000
Total energy: -562.006316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.006316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.185931 (E_RNA)
where:
Base-Base interactions energy: -401.246
where: short stacking energy: -164.857
Base-Backbone interact. energy: -0.292
local terms energy: -161.209109
where:
bonds (distance) C4'-P energy: -28.839
bonds (distance) P-C4' energy: -30.074
flat angles C4'-P-C4' energy: -29.824
flat angles P-C4'-P energy: -23.806
tors. eta vs tors. theta energy: -48.666
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 62
Temperature: 0.950000
Total energy: -547.074901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.074901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.215032 (E_RNA)
where:
Base-Base interactions energy: -383.295
where: short stacking energy: -154.840
Base-Backbone interact. energy: -0.001
local terms energy: -163.919000
where:
bonds (distance) C4'-P energy: -28.852
bonds (distance) P-C4' energy: -26.694
flat angles C4'-P-C4' energy: -34.222
flat angles P-C4'-P energy: -27.295
tors. eta vs tors. theta energy: -46.856
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 62
Temperature: 1.000000
Total energy: -552.135061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.135061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.173787 (E_RNA)
where:
Base-Base interactions energy: -393.069
where: short stacking energy: -152.578
Base-Backbone interact. energy: -0.029
local terms energy: -159.076635
where:
bonds (distance) C4'-P energy: -31.544
bonds (distance) P-C4' energy: -22.254
flat angles C4'-P-C4' energy: -33.785
flat angles P-C4'-P energy: -24.256
tors. eta vs tors. theta energy: -47.237
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: 4, replica: 2
=====================================
Write number: 62
Temperature: 1.050000
Total energy: -553.934533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.934533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.198022 (E_RNA)
where:
Base-Base interactions energy: -401.032
where: short stacking energy: -153.336
Base-Backbone interact. energy: -0.076
local terms energy: -153.089575
where:
bonds (distance) C4'-P energy: -20.932
bonds (distance) P-C4' energy: -26.496
flat angles C4'-P-C4' energy: -32.182
flat angles P-C4'-P energy: -26.455
tors. eta vs tors. theta energy: -47.025
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 62
Temperature: 1.100000
Total energy: -536.364432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.364432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.547840 (E_RNA)
where:
Base-Base interactions energy: -380.056
where: short stacking energy: -144.643
Base-Backbone interact. energy: -0.558
local terms energy: -155.933397
where:
bonds (distance) C4'-P energy: -25.668
bonds (distance) P-C4' energy: -29.569
flat angles C4'-P-C4' energy: -34.272
flat angles P-C4'-P energy: -20.990
tors. eta vs tors. theta energy: -45.435
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 62
Temperature: 1.150000
Total energy: -518.565742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.565742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.699858 (E_RNA)
where:
Base-Base interactions energy: -372.146
where: short stacking energy: -141.077
Base-Backbone interact. energy: -0.084
local terms energy: -146.924923
where:
bonds (distance) C4'-P energy: -22.357
bonds (distance) P-C4' energy: -27.899
flat angles C4'-P-C4' energy: -29.392
flat angles P-C4'-P energy: -21.799
tors. eta vs tors. theta energy: -45.477
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 62
Temperature: 1.200000
Total energy: -516.149373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.149373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.028769 (E_RNA)
where:
Base-Base interactions energy: -362.875
where: short stacking energy: -143.174
Base-Backbone interact. energy: -0.096
local terms energy: -154.057384
where:
bonds (distance) C4'-P energy: -24.297
bonds (distance) P-C4' energy: -28.629
flat angles C4'-P-C4' energy: -32.185
flat angles P-C4'-P energy: -24.984
tors. eta vs tors. theta energy: -43.962
Dist. restrs. and SS energy: 0.879 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 62
Temperature: 1.250000
Total energy: -491.844906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.844906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.966844 (E_RNA)
where:
Base-Base interactions energy: -364.217
where: short stacking energy: -144.592
Base-Backbone interact. energy: -0.126
local terms energy: -128.258289
where:
bonds (distance) C4'-P energy: -27.490
bonds (distance) P-C4' energy: -16.620
flat angles C4'-P-C4' energy: -26.904
flat angles P-C4'-P energy: -13.788
tors. eta vs tors. theta energy: -43.457
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 62
Temperature: 1.300000
Total energy: -456.661668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.661668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.092906 (E_RNA)
where:
Base-Base interactions energy: -349.517
where: short stacking energy: -130.134
Base-Backbone interact. energy: 3.734
local terms energy: -114.025568
where:
bonds (distance) C4'-P energy: -16.921
bonds (distance) P-C4' energy: -19.500
flat angles C4'-P-C4' energy: -24.535
flat angles P-C4'-P energy: -14.000
tors. eta vs tors. theta energy: -39.071
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.716 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 62
Temperature: 1.350000
Total energy: -418.356327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.356327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.846768 (E_RNA)
where:
Base-Base interactions energy: -300.715
where: short stacking energy: -110.943
Base-Backbone interact. energy: -1.394
local terms energy: -120.738330
where:
bonds (distance) C4'-P energy: -19.122
bonds (distance) P-C4' energy: -19.481
flat angles C4'-P-C4' energy: -30.151
flat angles P-C4'-P energy: -16.625
tors. eta vs tors. theta energy: -35.359
Dist. restrs. and SS energy: 4.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 63
Temperature: 0.900000
Total energy: -566.779212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.779212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.873149 (E_RNA)
where:
Base-Base interactions energy: -401.382
where: short stacking energy: -159.695
Base-Backbone interact. energy: -0.008
local terms energy: -165.930142
where:
bonds (distance) C4'-P energy: -28.072
bonds (distance) P-C4' energy: -30.354
flat angles C4'-P-C4' energy: -33.074
flat angles P-C4'-P energy: -23.478
tors. eta vs tors. theta energy: -50.952
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 63
Temperature: 0.950000
Total energy: -559.328515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.328515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.715407 (E_RNA)
where:
Base-Base interactions energy: -394.853
where: short stacking energy: -154.952
Base-Backbone interact. energy: -0.020
local terms energy: -164.842346
where:
bonds (distance) C4'-P energy: -24.545
bonds (distance) P-C4' energy: -30.668
flat angles C4'-P-C4' energy: -33.930
flat angles P-C4'-P energy: -27.095
tors. eta vs tors. theta energy: -48.604
Dist. restrs. and SS energy: 0.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 63
Temperature: 1.000000
Total energy: -551.136848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.136848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.667439 (E_RNA)
where:
Base-Base interactions energy: -401.172
where: short stacking energy: -153.577
Base-Backbone interact. energy: -0.001
local terms energy: -150.495001
where:
bonds (distance) C4'-P energy: -29.074
bonds (distance) P-C4' energy: -21.529
flat angles C4'-P-C4' energy: -27.557
flat angles P-C4'-P energy: -22.788
tors. eta vs tors. theta energy: -49.547
Dist. restrs. and SS energy: 0.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 63
Temperature: 1.050000
Total energy: -543.492516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.492516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.715169 (E_RNA)
where:
Base-Base interactions energy: -394.221
where: short stacking energy: -157.769
Base-Backbone interact. energy: -0.001
local terms energy: -149.493728
where:
bonds (distance) C4'-P energy: -26.232
bonds (distance) P-C4' energy: -26.996
flat angles C4'-P-C4' energy: -26.077
flat angles P-C4'-P energy: -20.210
tors. eta vs tors. theta energy: -49.979
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: 7
=====================================
Write number: 63
Temperature: 1.100000
Total energy: -538.882550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.882550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.130734 (E_RNA)
where:
Base-Base interactions energy: -385.102
where: short stacking energy: -152.484
Base-Backbone interact. energy: -0.161
local terms energy: -153.867755
where:
bonds (distance) C4'-P energy: -24.090
bonds (distance) P-C4' energy: -25.773
flat angles C4'-P-C4' energy: -32.563
flat angles P-C4'-P energy: -21.468
tors. eta vs tors. theta energy: -49.974
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 63
Temperature: 1.150000
Total energy: -527.041114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.041114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.226051 (E_RNA)
where:
Base-Base interactions energy: -383.785
where: short stacking energy: -146.771
Base-Backbone interact. energy: 0.737
local terms energy: -144.177544
where:
bonds (distance) C4'-P energy: -19.481
bonds (distance) P-C4' energy: -30.052
flat angles C4'-P-C4' energy: -28.951
flat angles P-C4'-P energy: -21.260
tors. eta vs tors. theta energy: -44.434
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: 63
Temperature: 1.200000
Total energy: -528.900334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.900334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.901633 (E_RNA)
where:
Base-Base interactions energy: -375.517
where: short stacking energy: -153.255
Base-Backbone interact. energy: -0.011
local terms energy: -158.281189
where:
bonds (distance) C4'-P energy: -29.887
bonds (distance) P-C4' energy: -29.119
flat angles C4'-P-C4' energy: -30.053
flat angles P-C4'-P energy: -21.785
tors. eta vs tors. theta energy: -47.437
Dist. restrs. and SS energy: 1.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.908 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 63
Temperature: 1.250000
Total energy: -476.724606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.724606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.797615 (E_RNA)
where:
Base-Base interactions energy: -339.647
where: short stacking energy: -125.821
Base-Backbone interact. energy: -0.066
local terms energy: -138.084008
where:
bonds (distance) C4'-P energy: -27.515
bonds (distance) P-C4' energy: -23.222
flat angles C4'-P-C4' energy: -24.566
flat angles P-C4'-P energy: -23.322
tors. eta vs tors. theta energy: -39.459
Dist. restrs. and SS energy: 1.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 63
Temperature: 1.300000
Total energy: -472.179838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.179838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.486333 (E_RNA)
where:
Base-Base interactions energy: -352.232
where: short stacking energy: -136.963
Base-Backbone interact. energy: 2.096
local terms energy: -123.927599
where:
bonds (distance) C4'-P energy: -14.800
bonds (distance) P-C4' energy: -30.883
flat angles C4'-P-C4' energy: -27.545
flat angles P-C4'-P energy: -9.245
tors. eta vs tors. theta energy: -41.455
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.577 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 63
Temperature: 1.350000
Total energy: -463.623048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.623048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.507389 (E_RNA)
where:
Base-Base interactions energy: -342.932
where: short stacking energy: -124.819
Base-Backbone interact. energy: 2.103
local terms energy: -123.678607
where:
bonds (distance) C4'-P energy: -16.101
bonds (distance) P-C4' energy: -22.675
flat angles C4'-P-C4' energy: -27.627
flat angles P-C4'-P energy: -18.534
tors. eta vs tors. theta energy: -38.741
Dist. restrs. and SS energy: 0.884 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 64
Temperature: 0.900000
Total energy: -572.655563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.655563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.883556 (E_RNA)
where:
Base-Base interactions energy: -405.633
where: short stacking energy: -160.330
Base-Backbone interact. energy: 0.086
local terms energy: -169.059587
where:
bonds (distance) C4'-P energy: -33.377
bonds (distance) P-C4' energy: -29.072
flat angles C4'-P-C4' energy: -32.655
flat angles P-C4'-P energy: -23.664
tors. eta vs tors. theta energy: -50.292
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.723 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 64
Temperature: 0.950000
Total energy: -564.591864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.591864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.716706 (E_RNA)
where:
Base-Base interactions energy: -405.382
where: short stacking energy: -157.328
Base-Backbone interact. energy: -0.003
local terms energy: -159.331656
where:
bonds (distance) C4'-P energy: -24.685
bonds (distance) P-C4' energy: -27.991
flat angles C4'-P-C4' energy: -34.789
flat angles P-C4'-P energy: -23.969
tors. eta vs tors. theta energy: -47.898
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: 2
=====================================
Write number: 64
Temperature: 1.000000
Total energy: -560.468972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.468972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.556688 (E_RNA)
where:
Base-Base interactions energy: -401.239
where: short stacking energy: -152.886
Base-Backbone interact. energy: -0.069
local terms energy: -159.248143
where:
bonds (distance) C4'-P energy: -25.106
bonds (distance) P-C4' energy: -28.083
flat angles C4'-P-C4' energy: -33.271
flat angles P-C4'-P energy: -26.683
tors. eta vs tors. theta energy: -46.106
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 64
Temperature: 1.050000
Total energy: -538.608007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.608007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.917349 (E_RNA)
where:
Base-Base interactions energy: -388.415
where: short stacking energy: -147.659
Base-Backbone interact. energy: -0.104
local terms energy: -150.398668
where:
bonds (distance) C4'-P energy: -28.363
bonds (distance) P-C4' energy: -31.900
flat angles C4'-P-C4' energy: -26.351
flat angles P-C4'-P energy: -20.162
tors. eta vs tors. theta energy: -43.623
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 64
Temperature: 1.100000
Total energy: -525.809353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.809353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.231274 (E_RNA)
where:
Base-Base interactions energy: -375.001
where: short stacking energy: -146.744
Base-Backbone interact. energy: -0.002
local terms energy: -151.325601
where:
bonds (distance) C4'-P energy: -23.186
bonds (distance) P-C4' energy: -33.545
flat angles C4'-P-C4' energy: -27.541
flat angles P-C4'-P energy: -24.283
tors. eta vs tors. theta energy: -42.771
Dist. restrs. and SS energy: 0.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 64
Temperature: 1.150000
Total energy: -522.786343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.786343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.933064 (E_RNA)
where:
Base-Base interactions energy: -385.045
where: short stacking energy: -147.494
Base-Backbone interact. energy: -0.027
local terms energy: -138.155090
where:
bonds (distance) C4'-P energy: -14.421
bonds (distance) P-C4' energy: -23.156
flat angles C4'-P-C4' energy: -27.813
flat angles P-C4'-P energy: -24.875
tors. eta vs tors. theta energy: -47.890
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 64
Temperature: 1.200000
Total energy: -510.412900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.412900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.854168 (E_RNA)
where:
Base-Base interactions energy: -375.064
where: short stacking energy: -141.960
Base-Backbone interact. energy: -0.152
local terms energy: -135.637346
where:
bonds (distance) C4'-P energy: -16.315
bonds (distance) P-C4' energy: -23.658
flat angles C4'-P-C4' energy: -31.304
flat angles P-C4'-P energy: -19.697
tors. eta vs tors. theta energy: -44.664
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 64
Temperature: 1.250000
Total energy: -486.181928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.181928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.421420 (E_RNA)
where:
Base-Base interactions energy: -358.609
where: short stacking energy: -133.598
Base-Backbone interact. energy: -0.007
local terms energy: -130.398719
where:
bonds (distance) C4'-P energy: -18.983
bonds (distance) P-C4' energy: -28.519
flat angles C4'-P-C4' energy: -21.566
flat angles P-C4'-P energy: -20.166
tors. eta vs tors. theta energy: -41.164
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.593 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 64
Temperature: 1.300000
Total energy: -455.286752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.286752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.505952 (E_RNA)
where:
Base-Base interactions energy: -330.300
where: short stacking energy: -128.808
Base-Backbone interact. energy: 1.337
local terms energy: -129.542819
where:
bonds (distance) C4'-P energy: -24.811
bonds (distance) P-C4' energy: -23.147
flat angles C4'-P-C4' energy: -29.293
flat angles P-C4'-P energy: -16.398
tors. eta vs tors. theta energy: -35.894
Dist. restrs. and SS energy: 3.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 64
Temperature: 1.350000
Total energy: -460.211510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.211510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.742596 (E_RNA)
where:
Base-Base interactions energy: -341.695
where: short stacking energy: -130.981
Base-Backbone interact. energy: -0.134
local terms energy: -119.628888
where:
bonds (distance) C4'-P energy: -18.444
bonds (distance) P-C4' energy: -19.445
flat angles C4'-P-C4' energy: -26.334
flat angles P-C4'-P energy: -15.121
tors. eta vs tors. theta energy: -40.284
Dist. restrs. and SS energy: 0.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.715 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 65
Temperature: 0.900000
Total energy: -566.809057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.809057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.896436 (E_RNA)
where:
Base-Base interactions energy: -398.499
where: short stacking energy: -159.976
Base-Backbone interact. energy: -0.257
local terms energy: -168.358944
where:
bonds (distance) C4'-P energy: -30.542
bonds (distance) P-C4' energy: -30.551
flat angles C4'-P-C4' energy: -33.182
flat angles P-C4'-P energy: -24.896
tors. eta vs tors. theta energy: -49.187
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 65
Temperature: 0.950000
Total energy: -549.441723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.441723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.651381 (E_RNA)
where:
Base-Base interactions energy: -388.892
where: short stacking energy: -151.520
Base-Backbone interact. energy: -0.806
local terms energy: -159.953592
where:
bonds (distance) C4'-P energy: -33.127
bonds (distance) P-C4' energy: -28.473
flat angles C4'-P-C4' energy: -31.363
flat angles P-C4'-P energy: -23.555
tors. eta vs tors. theta energy: -43.436
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 65
Temperature: 1.000000
Total energy: -559.566390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.566390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.771076 (E_RNA)
where:
Base-Base interactions energy: -397.312
where: short stacking energy: -155.882
Base-Backbone interact. energy: -0.019
local terms energy: -162.439405
where:
bonds (distance) C4'-P energy: -27.478
bonds (distance) P-C4' energy: -32.593
flat angles C4'-P-C4' energy: -29.531
flat angles P-C4'-P energy: -24.774
tors. eta vs tors. theta energy: -48.062
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 65
Temperature: 1.050000
Total energy: -540.381957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.381957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.733668 (E_RNA)
where:
Base-Base interactions energy: -383.060
where: short stacking energy: -151.060
Base-Backbone interact. energy: -0.003
local terms energy: -157.670314
where:
bonds (distance) C4'-P energy: -25.721
bonds (distance) P-C4' energy: -28.813
flat angles C4'-P-C4' energy: -35.475
flat angles P-C4'-P energy: -24.353
tors. eta vs tors. theta energy: -43.308
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 65
Temperature: 1.100000
Total energy: -521.826811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.826811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.535071 (E_RNA)
where:
Base-Base interactions energy: -371.930
where: short stacking energy: -151.061
Base-Backbone interact. energy: -0.090
local terms energy: -150.514855
where:
bonds (distance) C4'-P energy: -23.254
bonds (distance) P-C4' energy: -26.556
flat angles C4'-P-C4' energy: -34.256
flat angles P-C4'-P energy: -20.030
tors. eta vs tors. theta energy: -46.418
Dist. restrs. and SS energy: 0.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 65
Temperature: 1.150000
Total energy: -520.697300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.697300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.602904 (E_RNA)
where:
Base-Base interactions energy: -378.383
where: short stacking energy: -144.344
Base-Backbone interact. energy: -0.007
local terms energy: -143.548006
where:
bonds (distance) C4'-P energy: -23.668
bonds (distance) P-C4' energy: -23.911
flat angles C4'-P-C4' energy: -28.689
flat angles P-C4'-P energy: -20.898
tors. eta vs tors. theta energy: -46.382
Dist. restrs. and SS energy: 0.906 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 65
Temperature: 1.200000
Total energy: -510.010078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.010078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.150265 (E_RNA)
where:
Base-Base interactions energy: -381.485
where: short stacking energy: -148.573
Base-Backbone interact. energy: -0.008
local terms energy: -128.657913
where:
bonds (distance) C4'-P energy: -13.824
bonds (distance) P-C4' energy: -25.291
flat angles C4'-P-C4' energy: -24.894
flat angles P-C4'-P energy: -19.866
tors. eta vs tors. theta energy: -44.782
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 65
Temperature: 1.250000
Total energy: -497.947615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.947615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.429659 (E_RNA)
where:
Base-Base interactions energy: -360.095
where: short stacking energy: -139.955
Base-Backbone interact. energy: -0.001
local terms energy: -140.156271
where:
bonds (distance) C4'-P energy: -17.049
bonds (distance) P-C4' energy: -27.984
flat angles C4'-P-C4' energy: -30.905
flat angles P-C4'-P energy: -16.390
tors. eta vs tors. theta energy: -47.828
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.823 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 65
Temperature: 1.300000
Total energy: -447.095605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.095605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.061444 (E_RNA)
where:
Base-Base interactions energy: -330.049
where: short stacking energy: -119.948
Base-Backbone interact. energy: -0.107
local terms energy: -119.904654
where:
bonds (distance) C4'-P energy: -13.999
bonds (distance) P-C4' energy: -25.119
flat angles C4'-P-C4' energy: -30.679
flat angles P-C4'-P energy: -17.133
tors. eta vs tors. theta energy: -32.974
Dist. restrs. and SS energy: 2.966 (S_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: -460.097135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.097135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.421521 (E_RNA)
where:
Base-Base interactions energy: -330.367
where: short stacking energy: -123.451
Base-Backbone interact. energy: -0.166
local terms energy: -132.866793
where:
bonds (distance) C4'-P energy: -16.499
bonds (distance) P-C4' energy: -20.975
flat angles C4'-P-C4' energy: -32.231
flat angles P-C4'-P energy: -20.064
tors. eta vs tors. theta energy: -43.098
Dist. restrs. and SS energy: 0.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.978 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 66
Temperature: 0.900000
Total energy: -558.060869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.060869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.134195 (E_RNA)
where:
Base-Base interactions energy: -392.863
where: short stacking energy: -154.022
Base-Backbone interact. energy: -0.010
local terms energy: -165.928433
where:
bonds (distance) C4'-P energy: -33.036
bonds (distance) P-C4' energy: -27.426
flat angles C4'-P-C4' energy: -34.273
flat angles P-C4'-P energy: -24.792
tors. eta vs tors. theta energy: -46.402
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.667 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 66
Temperature: 0.950000
Total energy: -546.963124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.963124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.248679 (E_RNA)
where:
Base-Base interactions energy: -388.175
where: short stacking energy: -153.100
Base-Backbone interact. energy: -0.610
local terms energy: -158.463370
where:
bonds (distance) C4'-P energy: -24.612
bonds (distance) P-C4' energy: -31.740
flat angles C4'-P-C4' energy: -29.842
flat angles P-C4'-P energy: -21.866
tors. eta vs tors. theta energy: -50.404
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 66
Temperature: 1.000000
Total energy: -549.853557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.853557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.122846 (E_RNA)
where:
Base-Base interactions energy: -388.449
where: short stacking energy: -158.577
Base-Backbone interact. energy: 0.532
local terms energy: -162.205696
where:
bonds (distance) C4'-P energy: -26.963
bonds (distance) P-C4' energy: -28.339
flat angles C4'-P-C4' energy: -32.330
flat angles P-C4'-P energy: -24.562
tors. eta vs tors. theta energy: -50.012
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 66
Temperature: 1.050000
Total energy: -544.455487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.455487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.612817 (E_RNA)
where:
Base-Base interactions energy: -387.636
where: short stacking energy: -152.097
Base-Backbone interact. energy: -0.246
local terms energy: -157.973482
where:
bonds (distance) C4'-P energy: -21.696
bonds (distance) P-C4' energy: -34.231
flat angles C4'-P-C4' energy: -32.468
flat angles P-C4'-P energy: -24.137
tors. eta vs tors. theta energy: -45.441
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.243 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 66
Temperature: 1.100000
Total energy: -529.842034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.842034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.096603 (E_RNA)
where:
Base-Base interactions energy: -388.625
where: short stacking energy: -154.028
Base-Backbone interact. energy: -0.004
local terms energy: -141.467164
where:
bonds (distance) C4'-P energy: -24.915
bonds (distance) P-C4' energy: -20.853
flat angles C4'-P-C4' energy: -26.447
flat angles P-C4'-P energy: -23.496
tors. eta vs tors. theta energy: -45.756
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 66
Temperature: 1.150000
Total energy: -518.453119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.453119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.525202 (E_RNA)
where:
Base-Base interactions energy: -371.053
where: short stacking energy: -137.639
Base-Backbone interact. energy: -0.001
local terms energy: -147.471372
where:
bonds (distance) C4'-P energy: -24.242
bonds (distance) P-C4' energy: -32.398
flat angles C4'-P-C4' energy: -24.577
flat angles P-C4'-P energy: -19.916
tors. eta vs tors. theta energy: -46.338
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: 7, replica: 3
=====================================
Write number: 66
Temperature: 1.200000
Total energy: -516.676136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.676136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.861920 (E_RNA)
where:
Base-Base interactions energy: -373.042
where: short stacking energy: -142.426
Base-Backbone interact. energy: -0.043
local terms energy: -144.775989
where:
bonds (distance) C4'-P energy: -17.283
bonds (distance) P-C4' energy: -29.037
flat angles C4'-P-C4' energy: -31.279
flat angles P-C4'-P energy: -19.679
tors. eta vs tors. theta energy: -47.497
Dist. restrs. and SS energy: 1.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 66
Temperature: 1.250000
Total energy: -504.759916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.759916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.048279 (E_RNA)
where:
Base-Base interactions energy: -375.484
where: short stacking energy: -144.147
Base-Backbone interact. energy: -0.017
local terms energy: -129.546945
where:
bonds (distance) C4'-P energy: -24.020
bonds (distance) P-C4' energy: -21.563
flat angles C4'-P-C4' energy: -23.213
flat angles P-C4'-P energy: -18.727
tors. eta vs tors. theta energy: -42.024
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 66
Temperature: 1.300000
Total energy: -487.137818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.137818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.349057 (E_RNA)
where:
Base-Base interactions energy: -355.405
where: short stacking energy: -137.517
Base-Backbone interact. energy: 0.384
local terms energy: -132.328569
where:
bonds (distance) C4'-P energy: -19.666
bonds (distance) P-C4' energy: -23.511
flat angles C4'-P-C4' energy: -22.699
flat angles P-C4'-P energy: -23.233
tors. eta vs tors. theta energy: -43.220
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: 10, replica: 5
=====================================
Write number: 66
Temperature: 1.350000
Total energy: -452.857047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.857047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.819577 (E_RNA)
where:
Base-Base interactions energy: -333.323
where: short stacking energy: -121.564
Base-Backbone interact. energy: 4.363
local terms energy: -124.859042
where:
bonds (distance) C4'-P energy: -19.379
bonds (distance) P-C4' energy: -24.780
flat angles C4'-P-C4' energy: -29.409
flat angles P-C4'-P energy: -15.945
tors. eta vs tors. theta energy: -35.347
Dist. restrs. and SS energy: 0.963 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 67
Temperature: 0.900000
Total energy: -559.642473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.642473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.924441 (E_RNA)
where:
Base-Base interactions energy: -399.689
where: short stacking energy: -161.076
Base-Backbone interact. energy: -0.005
local terms energy: -160.229878
where:
bonds (distance) C4'-P energy: -28.041
bonds (distance) P-C4' energy: -26.667
flat angles C4'-P-C4' energy: -35.179
flat angles P-C4'-P energy: -22.708
tors. eta vs tors. theta energy: -47.634
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 67
Temperature: 0.950000
Total energy: -559.199097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.199097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.380695 (E_RNA)
where:
Base-Base interactions energy: -405.502
where: short stacking energy: -160.378
Base-Backbone interact. energy: -0.002
local terms energy: -153.876064
where:
bonds (distance) C4'-P energy: -21.107
bonds (distance) P-C4' energy: -26.436
flat angles C4'-P-C4' energy: -32.332
flat angles P-C4'-P energy: -23.656
tors. eta vs tors. theta energy: -50.345
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 67
Temperature: 1.000000
Total energy: -542.447750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.447750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.609704 (E_RNA)
where:
Base-Base interactions energy: -393.281
where: short stacking energy: -158.740
Base-Backbone interact. energy: -0.002
local terms energy: -149.652393
where:
bonds (distance) C4'-P energy: -28.734
bonds (distance) P-C4' energy: -27.829
flat angles C4'-P-C4' energy: -25.564
flat angles P-C4'-P energy: -19.786
tors. eta vs tors. theta energy: -47.739
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 67
Temperature: 1.050000
Total energy: -533.232049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.232049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.588430 (E_RNA)
where:
Base-Base interactions energy: -377.238
where: short stacking energy: -146.589
Base-Backbone interact. energy: -0.006
local terms energy: -156.343628
where:
bonds (distance) C4'-P energy: -25.041
bonds (distance) P-C4' energy: -29.911
flat angles C4'-P-C4' energy: -29.836
flat angles P-C4'-P energy: -23.655
tors. eta vs tors. theta energy: -47.900
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 67
Temperature: 1.100000
Total energy: -545.350527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.350527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.906681 (E_RNA)
where:
Base-Base interactions energy: -394.478
where: short stacking energy: -151.950
Base-Backbone interact. energy: -0.005
local terms energy: -151.575117
where:
bonds (distance) C4'-P energy: -19.211
bonds (distance) P-C4' energy: -25.136
flat angles C4'-P-C4' energy: -31.536
flat angles P-C4'-P energy: -25.806
tors. eta vs tors. theta energy: -49.887
Dist. restrs. and SS energy: 0.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 67
Temperature: 1.150000
Total energy: -527.774192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.774192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.032758 (E_RNA)
where:
Base-Base interactions energy: -386.131
where: short stacking energy: -149.658
Base-Backbone interact. energy: -0.909
local terms energy: -140.992143
where:
bonds (distance) C4'-P energy: -21.189
bonds (distance) P-C4' energy: -24.855
flat angles C4'-P-C4' energy: -24.571
flat angles P-C4'-P energy: -21.489
tors. eta vs tors. theta energy: -48.888
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 67
Temperature: 1.200000
Total energy: -522.161899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.161899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.630298 (E_RNA)
where:
Base-Base interactions energy: -373.748
where: short stacking energy: -143.286
Base-Backbone interact. energy: -0.157
local terms energy: -148.798844
where:
bonds (distance) C4'-P energy: -25.718
bonds (distance) P-C4' energy: -24.246
flat angles C4'-P-C4' energy: -29.589
flat angles P-C4'-P energy: -21.659
tors. eta vs tors. theta energy: -47.587
Dist. restrs. and SS energy: 0.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 67
Temperature: 1.250000
Total energy: -487.526446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.526446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.164147 (E_RNA)
where:
Base-Base interactions energy: -355.621
where: short stacking energy: -138.936
Base-Backbone interact. energy: -0.134
local terms energy: -133.011314
where:
bonds (distance) C4'-P energy: -12.648
bonds (distance) P-C4' energy: -29.285
flat angles C4'-P-C4' energy: -30.953
flat angles P-C4'-P energy: -19.214
tors. eta vs tors. theta energy: -40.911
Dist. restrs. and SS energy: 0.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 67
Temperature: 1.300000
Total energy: -491.090823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.090823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.583390 (E_RNA)
where:
Base-Base interactions energy: -349.649
where: short stacking energy: -133.374
Base-Backbone interact. energy: -0.031
local terms energy: -141.903791
where:
bonds (distance) C4'-P energy: -23.089
bonds (distance) P-C4' energy: -21.493
flat angles C4'-P-C4' energy: -31.093
flat angles P-C4'-P energy: -22.479
tors. eta vs tors. theta energy: -43.750
Dist. restrs. and SS energy: 0.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 67
Temperature: 1.350000
Total energy: -439.712564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.712564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.751241 (E_RNA)
where:
Base-Base interactions energy: -333.023
where: short stacking energy: -122.623
Base-Backbone interact. energy: 0.897
local terms energy: -110.625320
where:
bonds (distance) C4'-P energy: -19.594
bonds (distance) P-C4' energy: -15.382
flat angles C4'-P-C4' energy: -25.005
flat angles P-C4'-P energy: -20.472
tors. eta vs tors. theta energy: -30.173
Dist. restrs. and SS energy: 3.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 68
Temperature: 0.900000
Total energy: -563.050062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.050062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.117935 (E_RNA)
where:
Base-Base interactions energy: -402.529
where: short stacking energy: -156.768
Base-Backbone interact. energy: -0.004
local terms energy: -160.584575
where:
bonds (distance) C4'-P energy: -24.303
bonds (distance) P-C4' energy: -31.387
flat angles C4'-P-C4' energy: -33.989
flat angles P-C4'-P energy: -20.486
tors. eta vs tors. theta energy: -50.419
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 68
Temperature: 0.950000
Total energy: -558.250355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.250355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.381250 (E_RNA)
where:
Base-Base interactions energy: -395.929
where: short stacking energy: -152.845
Base-Backbone interact. energy: -0.044
local terms energy: -162.407852
where:
bonds (distance) C4'-P energy: -29.235
bonds (distance) P-C4' energy: -27.398
flat angles C4'-P-C4' energy: -31.098
flat angles P-C4'-P energy: -26.436
tors. eta vs tors. theta energy: -48.241
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: 10
=====================================
Write number: 68
Temperature: 1.000000
Total energy: -548.131255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.131255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.260826 (E_RNA)
where:
Base-Base interactions energy: -391.307
where: short stacking energy: -149.850
Base-Backbone interact. energy: -0.007
local terms energy: -156.946541
where:
bonds (distance) C4'-P energy: -25.082
bonds (distance) P-C4' energy: -24.641
flat angles C4'-P-C4' energy: -33.351
flat angles P-C4'-P energy: -25.392
tors. eta vs tors. theta energy: -48.481
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 68
Temperature: 1.050000
Total energy: -540.485579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.485579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.902749 (E_RNA)
where:
Base-Base interactions energy: -403.392
where: short stacking energy: -160.902
Base-Backbone interact. energy: -0.304
local terms energy: -137.326211
where:
bonds (distance) C4'-P energy: -26.572
bonds (distance) P-C4' energy: -27.767
flat angles C4'-P-C4' energy: -22.080
flat angles P-C4'-P energy: -16.315
tors. eta vs tors. theta energy: -44.592
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 68
Temperature: 1.100000
Total energy: -537.854601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.854601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.210984 (E_RNA)
where:
Base-Base interactions energy: -388.311
where: short stacking energy: -151.526
Base-Backbone interact. energy: -0.027
local terms energy: -149.872328
where:
bonds (distance) C4'-P energy: -23.220
bonds (distance) P-C4' energy: -25.098
flat angles C4'-P-C4' energy: -30.997
flat angles P-C4'-P energy: -21.653
tors. eta vs tors. theta energy: -48.904
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 68
Temperature: 1.150000
Total energy: -530.325159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.325159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.742573 (E_RNA)
where:
Base-Base interactions energy: -383.206
where: short stacking energy: -150.852
Base-Backbone interact. energy: -0.001
local terms energy: -147.535603
where:
bonds (distance) C4'-P energy: -24.549
bonds (distance) P-C4' energy: -24.639
flat angles C4'-P-C4' energy: -28.205
flat angles P-C4'-P energy: -23.049
tors. eta vs tors. theta energy: -47.093
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: 6
=====================================
Write number: 68
Temperature: 1.200000
Total energy: -518.359403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.359403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.116527 (E_RNA)
where:
Base-Base interactions energy: -369.206
where: short stacking energy: -148.609
Base-Backbone interact. energy: -0.001
local terms energy: -149.909393
where:
bonds (distance) C4'-P energy: -22.455
bonds (distance) P-C4' energy: -26.109
flat angles C4'-P-C4' energy: -34.366
flat angles P-C4'-P energy: -22.513
tors. eta vs tors. theta energy: -44.467
Dist. restrs. and SS energy: 0.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 68
Temperature: 1.250000
Total energy: -496.127313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.127313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.474791 (E_RNA)
where:
Base-Base interactions energy: -365.211
where: short stacking energy: -144.214
Base-Backbone interact. energy: -0.026
local terms energy: -131.237592
where:
bonds (distance) C4'-P energy: -18.568
bonds (distance) P-C4' energy: -24.554
flat angles C4'-P-C4' energy: -25.501
flat angles P-C4'-P energy: -19.988
tors. eta vs tors. theta energy: -42.627
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 68
Temperature: 1.300000
Total energy: -490.245245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.245245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.431252 (E_RNA)
where:
Base-Base interactions energy: -359.656
where: short stacking energy: -134.671
Base-Backbone interact. energy: 4.413
local terms energy: -135.188773
where:
bonds (distance) C4'-P energy: -11.618
bonds (distance) P-C4' energy: -32.068
flat angles C4'-P-C4' energy: -27.999
flat angles P-C4'-P energy: -21.089
tors. eta vs tors. theta energy: -42.416
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: 10, replica: 5
=====================================
Write number: 68
Temperature: 1.350000
Total energy: -446.438801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.438801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.566730 (E_RNA)
where:
Base-Base interactions energy: -327.077
where: short stacking energy: -122.343
Base-Backbone interact. energy: 0.818
local terms energy: -121.307527
where:
bonds (distance) C4'-P energy: -23.547
bonds (distance) P-C4' energy: -18.519
flat angles C4'-P-C4' energy: -24.207
flat angles P-C4'-P energy: -21.029
tors. eta vs tors. theta energy: -34.006
Dist. restrs. and SS energy: 1.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 69
Temperature: 0.900000
Total energy: -560.755016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.755016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.791609 (E_RNA)
where:
Base-Base interactions energy: -398.855
where: short stacking energy: -158.375
Base-Backbone interact. energy: -0.001
local terms energy: -162.650065
where:
bonds (distance) C4'-P energy: -26.721
bonds (distance) P-C4' energy: -31.255
flat angles C4'-P-C4' energy: -35.149
flat angles P-C4'-P energy: -21.650
tors. eta vs tors. theta energy: -47.875
Dist. restrs. and SS energy: 0.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 69
Temperature: 0.950000
Total energy: -557.721534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.721534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.962887 (E_RNA)
where:
Base-Base interactions energy: -400.160
where: short stacking energy: -158.831
Base-Backbone interact. energy: -0.004
local terms energy: -157.799637
where:
bonds (distance) C4'-P energy: -22.720
bonds (distance) P-C4' energy: -30.166
flat angles C4'-P-C4' energy: -31.410
flat angles P-C4'-P energy: -24.417
tors. eta vs tors. theta energy: -49.085
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 69
Temperature: 1.000000
Total energy: -564.190489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.190489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.342023 (E_RNA)
where:
Base-Base interactions energy: -401.138
where: short stacking energy: -164.549
Base-Backbone interact. energy: -0.042
local terms energy: -163.161944
where:
bonds (distance) C4'-P energy: -26.383
bonds (distance) P-C4' energy: -28.002
flat angles C4'-P-C4' energy: -33.486
flat angles P-C4'-P energy: -25.702
tors. eta vs tors. theta energy: -49.588
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 69
Temperature: 1.050000
Total energy: -545.226586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.226586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.388436 (E_RNA)
where:
Base-Base interactions energy: -391.127
where: short stacking energy: -160.938
Base-Backbone interact. energy: 0.330
local terms energy: -154.763825
where:
bonds (distance) C4'-P energy: -24.169
bonds (distance) P-C4' energy: -27.460
flat angles C4'-P-C4' energy: -31.029
flat angles P-C4'-P energy: -25.115
tors. eta vs tors. theta energy: -46.991
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 69
Temperature: 1.100000
Total energy: -520.426841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.426841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.631604 (E_RNA)
where:
Base-Base interactions energy: -379.986
where: short stacking energy: -150.812
Base-Backbone interact. energy: -0.001
local terms energy: -140.644351
where:
bonds (distance) C4'-P energy: -18.456
bonds (distance) P-C4' energy: -27.229
flat angles C4'-P-C4' energy: -27.443
flat angles P-C4'-P energy: -22.061
tors. eta vs tors. theta energy: -45.456
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 69
Temperature: 1.150000
Total energy: -532.808086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.808086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.938888 (E_RNA)
where:
Base-Base interactions energy: -380.354
where: short stacking energy: -147.549
Base-Backbone interact. energy: -0.094
local terms energy: -152.490850
where:
bonds (distance) C4'-P energy: -28.651
bonds (distance) P-C4' energy: -26.551
flat angles C4'-P-C4' energy: -33.127
flat angles P-C4'-P energy: -17.977
tors. eta vs tors. theta energy: -46.185
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: 7
=====================================
Write number: 69
Temperature: 1.200000
Total energy: -517.506709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.506709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.784695 (E_RNA)
where:
Base-Base interactions energy: -375.038
where: short stacking energy: -155.113
Base-Backbone interact. energy: -0.001
local terms energy: -143.745751
where:
bonds (distance) C4'-P energy: -21.220
bonds (distance) P-C4' energy: -22.009
flat angles C4'-P-C4' energy: -31.620
flat angles P-C4'-P energy: -20.452
tors. eta vs tors. theta energy: -48.445
Dist. restrs. and SS energy: 1.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 69
Temperature: 1.250000
Total energy: -501.308274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.308274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.138554 (E_RNA)
where:
Base-Base interactions energy: -365.725
where: short stacking energy: -143.059
Base-Backbone interact. energy: -0.037
local terms energy: -136.376022
where:
bonds (distance) C4'-P energy: -23.402
bonds (distance) P-C4' energy: -22.996
flat angles C4'-P-C4' energy: -25.860
flat angles P-C4'-P energy: -16.586
tors. eta vs tors. theta energy: -47.532
Dist. restrs. and SS energy: 0.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 69
Temperature: 1.300000
Total energy: -485.835874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.835874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.200323 (E_RNA)
where:
Base-Base interactions energy: -343.159
where: short stacking energy: -130.700
Base-Backbone interact. energy: -0.043
local terms energy: -142.998275
where:
bonds (distance) C4'-P energy: -26.844
bonds (distance) P-C4' energy: -28.362
flat angles C4'-P-C4' energy: -22.178
flat angles P-C4'-P energy: -22.837
tors. eta vs tors. theta energy: -42.778
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: 5
=====================================
Write number: 69
Temperature: 1.350000
Total energy: -434.729262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.729262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.788655 (E_RNA)
where:
Base-Base interactions energy: -322.988
where: short stacking energy: -117.837
Base-Backbone interact. energy: -0.770
local terms energy: -114.030658
where:
bonds (distance) C4'-P energy: -15.694
bonds (distance) P-C4' energy: -19.776
flat angles C4'-P-C4' energy: -26.121
flat angles P-C4'-P energy: -20.012
tors. eta vs tors. theta energy: -32.428
Dist. restrs. and SS energy: 3.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 70
Temperature: 0.900000
Total energy: -574.337576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.337576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.483945 (E_RNA)
where:
Base-Base interactions energy: -406.212
where: short stacking energy: -164.860
Base-Backbone interact. energy: -0.001
local terms energy: -168.271180
where:
bonds (distance) C4'-P energy: -27.697
bonds (distance) P-C4' energy: -29.696
flat angles C4'-P-C4' energy: -33.060
flat angles P-C4'-P energy: -26.032
tors. eta vs tors. theta energy: -51.786
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 70
Temperature: 0.950000
Total energy: -556.715312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.715312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.892407 (E_RNA)
where:
Base-Base interactions energy: -406.881
where: short stacking energy: -158.731
Base-Backbone interact. energy: -0.003
local terms energy: -150.007461
where:
bonds (distance) C4'-P energy: -24.333
bonds (distance) P-C4' energy: -26.422
flat angles C4'-P-C4' energy: -27.915
flat angles P-C4'-P energy: -22.228
tors. eta vs tors. theta energy: -49.109
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 70
Temperature: 1.000000
Total energy: -547.040578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.040578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.327057 (E_RNA)
where:
Base-Base interactions energy: -390.499
where: short stacking energy: -157.235
Base-Backbone interact. energy: -0.004
local terms energy: -156.824850
where:
bonds (distance) C4'-P energy: -25.924
bonds (distance) P-C4' energy: -26.560
flat angles C4'-P-C4' energy: -34.860
flat angles P-C4'-P energy: -21.766
tors. eta vs tors. theta energy: -47.715
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 70
Temperature: 1.050000
Total energy: -545.382480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.382480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.730953 (E_RNA)
where:
Base-Base interactions energy: -391.443
where: short stacking energy: -151.619
Base-Backbone interact. energy: -0.007
local terms energy: -154.281006
where:
bonds (distance) C4'-P energy: -28.665
bonds (distance) P-C4' energy: -25.548
flat angles C4'-P-C4' energy: -30.279
flat angles P-C4'-P energy: -20.695
tors. eta vs tors. theta energy: -49.094
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 70
Temperature: 1.100000
Total energy: -525.923941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.923941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.119541 (E_RNA)
where:
Base-Base interactions energy: -383.143
where: short stacking energy: -149.212
Base-Backbone interact. energy: -0.004
local terms energy: -142.971858
where:
bonds (distance) C4'-P energy: -22.346
bonds (distance) P-C4' energy: -22.151
flat angles C4'-P-C4' energy: -28.701
flat angles P-C4'-P energy: -22.254
tors. eta vs tors. theta energy: -47.520
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 70
Temperature: 1.150000
Total energy: -531.308408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.308408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.508555 (E_RNA)
where:
Base-Base interactions energy: -383.815
where: short stacking energy: -146.154
Base-Backbone interact. energy: -0.131
local terms energy: -147.562441
where:
bonds (distance) C4'-P energy: -21.797
bonds (distance) P-C4' energy: -26.978
flat angles C4'-P-C4' energy: -27.922
flat angles P-C4'-P energy: -26.580
tors. eta vs tors. theta energy: -44.285
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: 9
=====================================
Write number: 70
Temperature: 1.200000
Total energy: -514.860006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.860006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.135952 (E_RNA)
where:
Base-Base interactions energy: -381.980
where: short stacking energy: -146.727
Base-Backbone interact. energy: 0.174
local terms energy: -133.329361
where:
bonds (distance) C4'-P energy: -27.166
bonds (distance) P-C4' energy: -15.191
flat angles C4'-P-C4' energy: -22.657
flat angles P-C4'-P energy: -23.821
tors. eta vs tors. theta energy: -44.495
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 70
Temperature: 1.250000
Total energy: -508.433486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.433486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.765565 (E_RNA)
where:
Base-Base interactions energy: -371.541
where: short stacking energy: -137.852
Base-Backbone interact. energy: -0.021
local terms energy: -137.463834
where:
bonds (distance) C4'-P energy: -25.486
bonds (distance) P-C4' energy: -28.581
flat angles C4'-P-C4' energy: -24.001
flat angles P-C4'-P energy: -20.004
tors. eta vs tors. theta energy: -39.392
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 70
Temperature: 1.300000
Total energy: -500.660633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.660633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.919316 (E_RNA)
where:
Base-Base interactions energy: -375.309
where: short stacking energy: -142.677
Base-Backbone interact. energy: -0.159
local terms energy: -128.075835
where:
bonds (distance) C4'-P energy: -14.191
bonds (distance) P-C4' energy: -22.795
flat angles C4'-P-C4' energy: -25.635
flat angles P-C4'-P energy: -20.293
tors. eta vs tors. theta energy: -45.162
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.624 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 70
Temperature: 1.350000
Total energy: -451.773358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.773358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.173689 (E_RNA)
where:
Base-Base interactions energy: -325.565
where: short stacking energy: -124.476
Base-Backbone interact. energy: -0.817
local terms energy: -125.791933
where:
bonds (distance) C4'-P energy: -29.087
bonds (distance) P-C4' energy: -21.808
flat angles C4'-P-C4' energy: -25.297
flat angles P-C4'-P energy: -18.432
tors. eta vs tors. theta energy: -31.168
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: 1, replica: 10
=====================================
Write number: 71
Temperature: 0.900000
Total energy: -566.186835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.186835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.292653 (E_RNA)
where:
Base-Base interactions energy: -403.584
where: short stacking energy: -155.663
Base-Backbone interact. energy: -0.001
local terms energy: -162.708157
where:
bonds (distance) C4'-P energy: -29.290
bonds (distance) P-C4' energy: -27.644
flat angles C4'-P-C4' energy: -34.544
flat angles P-C4'-P energy: -24.153
tors. eta vs tors. theta energy: -47.077
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 71
Temperature: 0.950000
Total energy: -554.849480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.849480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.956767 (E_RNA)
where:
Base-Base interactions energy: -393.157
where: short stacking energy: -160.381
Base-Backbone interact. energy: -0.003
local terms energy: -161.796507
where:
bonds (distance) C4'-P energy: -22.712
bonds (distance) P-C4' energy: -28.055
flat angles C4'-P-C4' energy: -29.784
flat angles P-C4'-P energy: -29.762
tors. eta vs tors. theta energy: -51.484
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 71
Temperature: 1.000000
Total energy: -550.754053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.754053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.794710 (E_RNA)
where:
Base-Base interactions energy: -401.216
where: short stacking energy: -156.192
Base-Backbone interact. energy: -0.014
local terms energy: -149.784897
where:
bonds (distance) C4'-P energy: -19.990
bonds (distance) P-C4' energy: -24.141
flat angles C4'-P-C4' energy: -33.071
flat angles P-C4'-P energy: -23.673
tors. eta vs tors. theta energy: -48.911
Dist. restrs. and SS energy: 0.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 71
Temperature: 1.050000
Total energy: -536.697315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.697315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.858592 (E_RNA)
where:
Base-Base interactions energy: -389.025
where: short stacking energy: -149.294
Base-Backbone interact. energy: -0.002
local terms energy: -147.832560
where:
bonds (distance) C4'-P energy: -20.714
bonds (distance) P-C4' energy: -26.680
flat angles C4'-P-C4' energy: -31.610
flat angles P-C4'-P energy: -24.477
tors. eta vs tors. theta energy: -44.351
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: 5, replica: 2
=====================================
Write number: 71
Temperature: 1.100000
Total energy: -529.355610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.355610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.446956 (E_RNA)
where:
Base-Base interactions energy: -390.180
where: short stacking energy: -148.711
Base-Backbone interact. energy: -0.001
local terms energy: -139.645443
where:
bonds (distance) C4'-P energy: -21.345
bonds (distance) P-C4' energy: -19.677
flat angles C4'-P-C4' energy: -27.972
flat angles P-C4'-P energy: -25.988
tors. eta vs tors. theta energy: -44.663
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 71
Temperature: 1.150000
Total energy: -536.830154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.830154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.128657 (E_RNA)
where:
Base-Base interactions energy: -388.330
where: short stacking energy: -148.766
Base-Backbone interact. energy: 1.853
local terms energy: -150.651975
where:
bonds (distance) C4'-P energy: -27.452
bonds (distance) P-C4' energy: -23.431
flat angles C4'-P-C4' energy: -30.916
flat angles P-C4'-P energy: -22.050
tors. eta vs tors. theta energy: -46.803
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 71
Temperature: 1.200000
Total energy: -528.876753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.876753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.129960 (E_RNA)
where:
Base-Base interactions energy: -374.528
where: short stacking energy: -144.420
Base-Backbone interact. energy: -0.064
local terms energy: -154.538190
where:
bonds (distance) C4'-P energy: -25.957
bonds (distance) P-C4' energy: -25.969
flat angles C4'-P-C4' energy: -33.666
flat angles P-C4'-P energy: -23.543
tors. eta vs tors. theta energy: -45.403
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 71
Temperature: 1.250000
Total energy: -515.963599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.963599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.568427 (E_RNA)
where:
Base-Base interactions energy: -363.506
where: short stacking energy: -150.102
Base-Backbone interact. energy: -0.003
local terms energy: -153.059595
where:
bonds (distance) C4'-P energy: -23.337
bonds (distance) P-C4' energy: -31.189
flat angles C4'-P-C4' energy: -31.087
flat angles P-C4'-P energy: -20.260
tors. eta vs tors. theta energy: -47.187
Dist. restrs. and SS energy: 0.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 71
Temperature: 1.300000
Total energy: -506.480835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.480835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.060595 (E_RNA)
where:
Base-Base interactions energy: -372.672
where: short stacking energy: -142.355
Base-Backbone interact. energy: -0.003
local terms energy: -134.386351
where:
bonds (distance) C4'-P energy: -22.131
bonds (distance) P-C4' energy: -23.544
flat angles C4'-P-C4' energy: -28.269
flat angles P-C4'-P energy: -17.522
tors. eta vs tors. theta energy: -42.921
Dist. restrs. and SS energy: 0.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 71
Temperature: 1.350000
Total energy: -438.815020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.815020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.370038 (E_RNA)
where:
Base-Base interactions energy: -323.708
where: short stacking energy: -118.344
Base-Backbone interact. energy: 1.004
local terms energy: -116.665666
where:
bonds (distance) C4'-P energy: -17.534
bonds (distance) P-C4' energy: -22.903
flat angles C4'-P-C4' energy: -25.629
flat angles P-C4'-P energy: -16.771
tors. eta vs tors. theta energy: -33.829
Dist. restrs. and SS energy: 0.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 72
Temperature: 0.900000
Total energy: -560.224946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.224946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.410562 (E_RNA)
where:
Base-Base interactions energy: -402.251
where: short stacking energy: -159.907
Base-Backbone interact. energy: -0.417
local terms energy: -157.742721
where:
bonds (distance) C4'-P energy: -22.606
bonds (distance) P-C4' energy: -32.435
flat angles C4'-P-C4' energy: -31.117
flat angles P-C4'-P energy: -23.379
tors. eta vs tors. theta energy: -48.206
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 72
Temperature: 0.950000
Total energy: -556.772853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.772853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.855838 (E_RNA)
where:
Base-Base interactions energy: -397.381
where: short stacking energy: -158.362
Base-Backbone interact. energy: -0.352
local terms energy: -159.122563
where:
bonds (distance) C4'-P energy: -24.972
bonds (distance) P-C4' energy: -26.993
flat angles C4'-P-C4' energy: -31.361
flat angles P-C4'-P energy: -26.372
tors. eta vs tors. theta energy: -49.425
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 72
Temperature: 1.000000
Total energy: -543.253268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.253268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.472030 (E_RNA)
where:
Base-Base interactions energy: -394.289
where: short stacking energy: -158.290
Base-Backbone interact. energy: -0.009
local terms energy: -149.174373
where:
bonds (distance) C4'-P energy: -18.819
bonds (distance) P-C4' energy: -27.376
flat angles C4'-P-C4' energy: -31.558
flat angles P-C4'-P energy: -24.108
tors. eta vs tors. theta energy: -47.312
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 72
Temperature: 1.050000
Total energy: -541.685026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.685026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.941127 (E_RNA)
where:
Base-Base interactions energy: -380.841
where: short stacking energy: -151.163
Base-Backbone interact. energy: -0.001
local terms energy: -161.099098
where:
bonds (distance) C4'-P energy: -30.349
bonds (distance) P-C4' energy: -27.386
flat angles C4'-P-C4' energy: -31.476
flat angles P-C4'-P energy: -23.691
tors. eta vs tors. theta energy: -48.197
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 72
Temperature: 1.100000
Total energy: -544.204672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.204672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.689990 (E_RNA)
where:
Base-Base interactions energy: -390.072
where: short stacking energy: -154.684
Base-Backbone interact. energy: -0.004
local terms energy: -154.613990
where:
bonds (distance) C4'-P energy: -29.327
bonds (distance) P-C4' energy: -28.351
flat angles C4'-P-C4' energy: -28.641
flat angles P-C4'-P energy: -22.275
tors. eta vs tors. theta energy: -46.021
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: 9
=====================================
Write number: 72
Temperature: 1.150000
Total energy: -515.248823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.248823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.615371 (E_RNA)
where:
Base-Base interactions energy: -367.379
where: short stacking energy: -141.963
Base-Backbone interact. energy: -0.493
local terms energy: -148.680131
where:
bonds (distance) C4'-P energy: -29.291
bonds (distance) P-C4' energy: -25.351
flat angles C4'-P-C4' energy: -30.274
flat angles P-C4'-P energy: -20.724
tors. eta vs tors. theta energy: -43.041
Dist. restrs. and SS energy: 0.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.937 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 72
Temperature: 1.200000
Total energy: -532.035313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.035313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.146022 (E_RNA)
where:
Base-Base interactions energy: -380.510
where: short stacking energy: -147.678
Base-Backbone interact. energy: -0.004
local terms energy: -151.632546
where:
bonds (distance) C4'-P energy: -28.854
bonds (distance) P-C4' energy: -25.768
flat angles C4'-P-C4' energy: -28.508
flat angles P-C4'-P energy: -18.373
tors. eta vs tors. theta energy: -50.130
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: 8, replica: 6
=====================================
Write number: 72
Temperature: 1.250000
Total energy: -503.934732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.934732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.178113 (E_RNA)
where:
Base-Base interactions energy: -369.933
where: short stacking energy: -146.614
Base-Backbone interact. energy: -0.010
local terms energy: -134.234824
where:
bonds (distance) C4'-P energy: -19.776
bonds (distance) P-C4' energy: -26.078
flat angles C4'-P-C4' energy: -29.042
flat angles P-C4'-P energy: -15.909
tors. eta vs tors. theta energy: -43.431
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 72
Temperature: 1.300000
Total energy: -504.936232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.936232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.401810 (E_RNA)
where:
Base-Base interactions energy: -370.855
where: short stacking energy: -145.651
Base-Backbone interact. energy: -0.315
local terms energy: -134.232007
where:
bonds (distance) C4'-P energy: -21.532
bonds (distance) P-C4' energy: -21.246
flat angles C4'-P-C4' energy: -26.574
flat angles P-C4'-P energy: -18.781
tors. eta vs tors. theta energy: -46.099
Dist. restrs. and SS energy: 0.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 72
Temperature: 1.350000
Total energy: -427.026928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.026928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.668752 (E_RNA)
where:
Base-Base interactions energy: -305.605
where: short stacking energy: -108.493
Base-Backbone interact. energy: -0.033
local terms energy: -123.030611
where:
bonds (distance) C4'-P energy: -21.209
bonds (distance) P-C4' energy: -20.279
flat angles C4'-P-C4' energy: -23.271
flat angles P-C4'-P energy: -23.834
tors. eta vs tors. theta energy: -34.437
Dist. restrs. and SS energy: 1.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 73
Temperature: 0.900000
Total energy: -561.041867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.041867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.253677 (E_RNA)
where:
Base-Base interactions energy: -402.736
where: short stacking energy: -160.285
Base-Backbone interact. energy: -0.001
local terms energy: -158.516077
where:
bonds (distance) C4'-P energy: -21.967
bonds (distance) P-C4' energy: -31.928
flat angles C4'-P-C4' energy: -27.970
flat angles P-C4'-P energy: -25.650
tors. eta vs tors. theta energy: -51.001
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 73
Temperature: 0.950000
Total energy: -556.025133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.025133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.727452 (E_RNA)
where:
Base-Base interactions energy: -397.713
where: short stacking energy: -159.853
Base-Backbone interact. energy: -0.007
local terms energy: -159.006953
where:
bonds (distance) C4'-P energy: -25.154
bonds (distance) P-C4' energy: -27.241
flat angles C4'-P-C4' energy: -32.186
flat angles P-C4'-P energy: -24.402
tors. eta vs tors. theta energy: -50.025
Dist. restrs. and SS energy: 0.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 73
Temperature: 1.000000
Total energy: -536.966408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.966408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.313048 (E_RNA)
where:
Base-Base interactions energy: -390.849
where: short stacking energy: -156.112
Base-Backbone interact. energy: -0.108
local terms energy: -146.629700
where:
bonds (distance) C4'-P energy: -23.343
bonds (distance) P-C4' energy: -28.145
flat angles C4'-P-C4' energy: -32.027
flat angles P-C4'-P energy: -19.247
tors. eta vs tors. theta energy: -43.868
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 73
Temperature: 1.050000
Total energy: -539.960351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.960351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.422898 (E_RNA)
where:
Base-Base interactions energy: -387.013
where: short stacking energy: -149.528
Base-Backbone interact. energy: -0.034
local terms energy: -153.375749
where:
bonds (distance) C4'-P energy: -27.844
bonds (distance) P-C4' energy: -28.545
flat angles C4'-P-C4' energy: -31.318
flat angles P-C4'-P energy: -18.915
tors. eta vs tors. theta energy: -46.753
Dist. restrs. and SS energy: 0.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 73
Temperature: 1.100000
Total energy: -538.925545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.925545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.103247 (E_RNA)
where:
Base-Base interactions energy: -386.641
where: short stacking energy: -154.526
Base-Backbone interact. energy: -0.001
local terms energy: -152.461053
where:
bonds (distance) C4'-P energy: -23.306
bonds (distance) P-C4' energy: -26.332
flat angles C4'-P-C4' energy: -34.643
flat angles P-C4'-P energy: -20.532
tors. eta vs tors. theta energy: -47.648
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 73
Temperature: 1.150000
Total energy: -528.028384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.028384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.442785 (E_RNA)
where:
Base-Base interactions energy: -377.215
where: short stacking energy: -151.990
Base-Backbone interact. energy: -0.012
local terms energy: -151.216547
where:
bonds (distance) C4'-P energy: -24.557
bonds (distance) P-C4' energy: -30.845
flat angles C4'-P-C4' energy: -28.193
flat angles P-C4'-P energy: -21.294
tors. eta vs tors. theta energy: -46.327
Dist. restrs. and SS energy: 0.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 73
Temperature: 1.200000
Total energy: -512.008342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.008342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.117443 (E_RNA)
where:
Base-Base interactions energy: -376.285
where: short stacking energy: -146.425
Base-Backbone interact. energy: -0.049
local terms energy: -135.827534
where:
bonds (distance) C4'-P energy: -21.947
bonds (distance) P-C4' energy: -22.538
flat angles C4'-P-C4' energy: -25.452
flat angles P-C4'-P energy: -23.131
tors. eta vs tors. theta energy: -42.759
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 73
Temperature: 1.250000
Total energy: -505.093539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.093539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.533650 (E_RNA)
where:
Base-Base interactions energy: -362.073
where: short stacking energy: -143.474
Base-Backbone interact. energy: -0.081
local terms energy: -143.613353
where:
bonds (distance) C4'-P energy: -23.443
bonds (distance) P-C4' energy: -24.760
flat angles C4'-P-C4' energy: -29.681
flat angles P-C4'-P energy: -17.882
tors. eta vs tors. theta energy: -47.848
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 73
Temperature: 1.300000
Total energy: -495.115232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.115232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.273462 (E_RNA)
where:
Base-Base interactions energy: -364.757
where: short stacking energy: -135.850
Base-Backbone interact. energy: 0.184
local terms energy: -130.700155
where:
bonds (distance) C4'-P energy: -16.062
bonds (distance) P-C4' energy: -28.397
flat angles C4'-P-C4' energy: -22.490
flat angles P-C4'-P energy: -22.700
tors. eta vs tors. theta energy: -41.051
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: 5
=====================================
Write number: 73
Temperature: 1.350000
Total energy: -423.900866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.900866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.807121 (E_RNA)
where:
Base-Base interactions energy: -304.196
where: short stacking energy: -112.707
Base-Backbone interact. energy: -1.011
local terms energy: -121.599785
where:
bonds (distance) C4'-P energy: -22.998
bonds (distance) P-C4' energy: -23.399
flat angles C4'-P-C4' energy: -27.898
flat angles P-C4'-P energy: -18.724
tors. eta vs tors. theta energy: -28.582
Dist. restrs. and SS energy: 2.906 (S_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: 74
Temperature: 0.900000
Total energy: -565.100270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.100270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.306558 (E_RNA)
where:
Base-Base interactions energy: -405.973
where: short stacking energy: -162.281
Base-Backbone interact. energy: -0.126
local terms energy: -159.207130
where:
bonds (distance) C4'-P energy: -27.841
bonds (distance) P-C4' energy: -25.397
flat angles C4'-P-C4' energy: -31.857
flat angles P-C4'-P energy: -23.052
tors. eta vs tors. theta energy: -51.061
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 74
Temperature: 0.950000
Total energy: -551.290017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.290017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.598706 (E_RNA)
where:
Base-Base interactions energy: -391.011
where: short stacking energy: -153.762
Base-Backbone interact. energy: -0.156
local terms energy: -160.430867
where:
bonds (distance) C4'-P energy: -34.420
bonds (distance) P-C4' energy: -29.736
flat angles C4'-P-C4' energy: -27.286
flat angles P-C4'-P energy: -22.367
tors. eta vs tors. theta energy: -46.622
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 74
Temperature: 1.000000
Total energy: -549.161790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.161790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.333955 (E_RNA)
where:
Base-Base interactions energy: -398.311
where: short stacking energy: -154.749
Base-Backbone interact. energy: -0.285
local terms energy: -150.737541
where:
bonds (distance) C4'-P energy: -18.798
bonds (distance) P-C4' energy: -28.765
flat angles C4'-P-C4' energy: -31.486
flat angles P-C4'-P energy: -22.201
tors. eta vs tors. theta energy: -49.487
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 74
Temperature: 1.050000
Total energy: -541.024317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.024317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.276496 (E_RNA)
where:
Base-Base interactions energy: -384.848
where: short stacking energy: -151.245
Base-Backbone interact. energy: -0.001
local terms energy: -156.427984
where:
bonds (distance) C4'-P energy: -28.264
bonds (distance) P-C4' energy: -24.931
flat angles C4'-P-C4' energy: -31.386
flat angles P-C4'-P energy: -23.974
tors. eta vs tors. theta energy: -47.872
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 74
Temperature: 1.100000
Total energy: -545.544471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.544471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.021115 (E_RNA)
where:
Base-Base interactions energy: -386.283
where: short stacking energy: -156.087
Base-Backbone interact. energy: -0.001
local terms energy: -159.737457
where:
bonds (distance) C4'-P energy: -28.966
bonds (distance) P-C4' energy: -26.464
flat angles C4'-P-C4' energy: -31.658
flat angles P-C4'-P energy: -22.987
tors. eta vs tors. theta energy: -49.662
Dist. restrs. and SS energy: 0.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 74
Temperature: 1.150000
Total energy: -520.891168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.891168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.404822 (E_RNA)
where:
Base-Base interactions energy: -379.865
where: short stacking energy: -148.290
Base-Backbone interact. energy: -0.011
local terms energy: -141.997879
where:
bonds (distance) C4'-P energy: -19.255
bonds (distance) P-C4' energy: -33.430
flat angles C4'-P-C4' energy: -26.656
flat angles P-C4'-P energy: -18.217
tors. eta vs tors. theta energy: -44.441
Dist. restrs. and SS energy: 0.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 74
Temperature: 1.200000
Total energy: -510.806901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.806901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.048605 (E_RNA)
where:
Base-Base interactions energy: -368.404
where: short stacking energy: -141.747
Base-Backbone interact. energy: -0.036
local terms energy: -142.607813
where:
bonds (distance) C4'-P energy: -24.126
bonds (distance) P-C4' energy: -29.538
flat angles C4'-P-C4' energy: -29.287
flat angles P-C4'-P energy: -19.783
tors. eta vs tors. theta energy: -39.872
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 74
Temperature: 1.250000
Total energy: -529.972726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.972726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.689603 (E_RNA)
where:
Base-Base interactions energy: -381.412
where: short stacking energy: -149.349
Base-Backbone interact. energy: -0.011
local terms energy: -149.266098
where:
bonds (distance) C4'-P energy: -22.171
bonds (distance) P-C4' energy: -23.708
flat angles C4'-P-C4' energy: -31.356
flat angles P-C4'-P energy: -25.904
tors. eta vs tors. theta energy: -46.128
Dist. restrs. and SS energy: 0.717 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 74
Temperature: 1.300000
Total energy: -446.965082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.965082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.737201 (E_RNA)
where:
Base-Base interactions energy: -329.598
where: short stacking energy: -123.525
Base-Backbone interact. energy: -0.171
local terms energy: -118.968344
where:
bonds (distance) C4'-P energy: -26.211
bonds (distance) P-C4' energy: -13.195
flat angles C4'-P-C4' energy: -22.341
flat angles P-C4'-P energy: -23.479
tors. eta vs tors. theta energy: -33.743
Dist. restrs. and SS energy: 1.772 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 74
Temperature: 1.350000
Total energy: -500.880470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.880470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.411629 (E_RNA)
where:
Base-Base interactions energy: -357.094
where: short stacking energy: -145.830
Base-Backbone interact. energy: -0.001
local terms energy: -144.316235
where:
bonds (distance) C4'-P energy: -23.299
bonds (distance) P-C4' energy: -27.931
flat angles C4'-P-C4' energy: -30.495
flat angles P-C4'-P energy: -16.457
tors. eta vs tors. theta energy: -46.134
Dist. restrs. and SS energy: 0.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 75
Temperature: 0.900000
Total energy: -578.422081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.422081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.498569 (E_RNA)
where:
Base-Base interactions energy: -407.483
where: short stacking energy: -164.488
Base-Backbone interact. energy: -0.000
local terms energy: -171.015056
where:
bonds (distance) C4'-P energy: -28.893
bonds (distance) P-C4' energy: -30.712
flat angles C4'-P-C4' energy: -31.365
flat angles P-C4'-P energy: -28.555
tors. eta vs tors. theta energy: -51.490
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 75
Temperature: 0.950000
Total energy: -553.917722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.917722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.086285 (E_RNA)
where:
Base-Base interactions energy: -400.879
where: short stacking energy: -156.282
Base-Backbone interact. energy: -0.005
local terms energy: -153.202071
where:
bonds (distance) C4'-P energy: -27.080
bonds (distance) P-C4' energy: -24.043
flat angles C4'-P-C4' energy: -29.410
flat angles P-C4'-P energy: -25.791
tors. eta vs tors. theta energy: -46.878
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 75
Temperature: 1.000000
Total energy: -550.103803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.103803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.236700 (E_RNA)
where:
Base-Base interactions energy: -389.469
where: short stacking energy: -152.209
Base-Backbone interact. energy: -0.010
local terms energy: -160.757049
where:
bonds (distance) C4'-P energy: -29.969
bonds (distance) P-C4' energy: -27.786
flat angles C4'-P-C4' energy: -31.565
flat angles P-C4'-P energy: -23.075
tors. eta vs tors. theta energy: -48.362
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 75
Temperature: 1.050000
Total energy: -551.780756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.780756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.136813 (E_RNA)
where:
Base-Base interactions energy: -390.258
where: short stacking energy: -150.634
Base-Backbone interact. energy: -0.042
local terms energy: -161.837179
where:
bonds (distance) C4'-P energy: -28.261
bonds (distance) P-C4' energy: -25.919
flat angles C4'-P-C4' energy: -34.988
flat angles P-C4'-P energy: -25.567
tors. eta vs tors. theta energy: -47.103
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 75
Temperature: 1.100000
Total energy: -533.127822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.127822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.152016 (E_RNA)
where:
Base-Base interactions energy: -393.623
where: short stacking energy: -158.280
Base-Backbone interact. energy: -0.054
local terms energy: -139.474348
where:
bonds (distance) C4'-P energy: -23.655
bonds (distance) P-C4' energy: -23.718
flat angles C4'-P-C4' energy: -28.936
flat angles P-C4'-P energy: -18.766
tors. eta vs tors. theta energy: -44.398
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: 9
=====================================
Write number: 75
Temperature: 1.150000
Total energy: -521.588797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.588797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.150673 (E_RNA)
where:
Base-Base interactions energy: -384.376
where: short stacking energy: -152.487
Base-Backbone interact. energy: -0.001
local terms energy: -140.114795
where:
bonds (distance) C4'-P energy: -20.692
bonds (distance) P-C4' energy: -23.120
flat angles C4'-P-C4' energy: -29.572
flat angles P-C4'-P energy: -19.093
tors. eta vs tors. theta energy: -47.637
Dist. restrs. and SS energy: 0.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.341 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 75
Temperature: 1.200000
Total energy: -515.169573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.169573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.812396 (E_RNA)
where:
Base-Base interactions energy: -378.657
where: short stacking energy: -149.792
Base-Backbone interact. energy: -0.001
local terms energy: -137.154294
where:
bonds (distance) C4'-P energy: -21.566
bonds (distance) P-C4' energy: -22.262
flat angles C4'-P-C4' energy: -32.512
flat angles P-C4'-P energy: -13.145
tors. eta vs tors. theta energy: -47.670
Dist. restrs. and SS energy: 0.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 75
Temperature: 1.250000
Total energy: -520.261233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.261233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.721216 (E_RNA)
where:
Base-Base interactions energy: -375.415
where: short stacking energy: -151.335
Base-Backbone interact. energy: -0.160
local terms energy: -145.146849
where:
bonds (distance) C4'-P energy: -21.482
bonds (distance) P-C4' energy: -15.640
flat angles C4'-P-C4' energy: -35.219
flat angles P-C4'-P energy: -23.265
tors. eta vs tors. theta energy: -49.541
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 75
Temperature: 1.300000
Total energy: -462.964811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.964811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.877616 (E_RNA)
where:
Base-Base interactions energy: -343.473
where: short stacking energy: -125.655
Base-Backbone interact. energy: 0.519
local terms energy: -121.813218
where:
bonds (distance) C4'-P energy: -29.197
bonds (distance) P-C4' energy: -17.868
flat angles C4'-P-C4' energy: -22.137
flat angles P-C4'-P energy: -14.067
tors. eta vs tors. theta energy: -38.544
Dist. restrs. and SS energy: 0.913 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.889 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 75
Temperature: 1.350000
Total energy: -506.675132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.675132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.018497 (E_RNA)
where:
Base-Base interactions energy: -362.509
where: short stacking energy: -143.686
Base-Backbone interact. energy: -0.001
local terms energy: -144.508465
where:
bonds (distance) C4'-P energy: -26.876
bonds (distance) P-C4' energy: -24.168
flat angles C4'-P-C4' energy: -31.381
flat angles P-C4'-P energy: -15.258
tors. eta vs tors. theta energy: -46.826
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: 2
=====================================
Write number: 76
Temperature: 0.900000
Total energy: -554.264247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.264247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.457858 (E_RNA)
where:
Base-Base interactions energy: -395.215
where: short stacking energy: -154.578
Base-Backbone interact. energy: -0.034
local terms energy: -159.209180
where:
bonds (distance) C4'-P energy: -24.743
bonds (distance) P-C4' energy: -32.581
flat angles C4'-P-C4' energy: -32.313
flat angles P-C4'-P energy: -23.573
tors. eta vs tors. theta energy: -45.999
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 76
Temperature: 0.950000
Total energy: -561.990079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.990079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.149059 (E_RNA)
where:
Base-Base interactions energy: -397.313
where: short stacking energy: -157.950
Base-Backbone interact. energy: -0.002
local terms energy: -164.834383
where:
bonds (distance) C4'-P energy: -27.011
bonds (distance) P-C4' energy: -30.333
flat angles C4'-P-C4' energy: -32.642
flat angles P-C4'-P energy: -24.343
tors. eta vs tors. theta energy: -50.505
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 76
Temperature: 1.000000
Total energy: -551.771573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.771573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.939962 (E_RNA)
where:
Base-Base interactions energy: -390.573
where: short stacking energy: -154.226
Base-Backbone interact. energy: 0.404
local terms energy: -161.771208
where:
bonds (distance) C4'-P energy: -24.158
bonds (distance) P-C4' energy: -30.625
flat angles C4'-P-C4' energy: -33.283
flat angles P-C4'-P energy: -21.984
tors. eta vs tors. theta energy: -51.722
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 76
Temperature: 1.050000
Total energy: -539.404973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.404973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.453728 (E_RNA)
where:
Base-Base interactions energy: -379.017
where: short stacking energy: -152.308
Base-Backbone interact. energy: -0.004
local terms energy: -160.996002
where:
bonds (distance) C4'-P energy: -25.205
bonds (distance) P-C4' energy: -32.345
flat angles C4'-P-C4' energy: -31.717
flat angles P-C4'-P energy: -24.219
tors. eta vs tors. theta energy: -47.511
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 76
Temperature: 1.100000
Total energy: -522.928563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.928563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.035294 (E_RNA)
where:
Base-Base interactions energy: -377.205
where: short stacking energy: -140.696
Base-Backbone interact. energy: -0.104
local terms energy: -145.726189
where:
bonds (distance) C4'-P energy: -25.801
bonds (distance) P-C4' energy: -26.736
flat angles C4'-P-C4' energy: -26.254
flat angles P-C4'-P energy: -20.929
tors. eta vs tors. theta energy: -46.005
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 76
Temperature: 1.150000
Total energy: -509.170448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.170448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.358028 (E_RNA)
where:
Base-Base interactions energy: -373.012
where: short stacking energy: -142.602
Base-Backbone interact. energy: -0.602
local terms energy: -135.744429
where:
bonds (distance) C4'-P energy: -20.451
bonds (distance) P-C4' energy: -24.847
flat angles C4'-P-C4' energy: -27.774
flat angles P-C4'-P energy: -21.947
tors. eta vs tors. theta energy: -40.725
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 76
Temperature: 1.200000
Total energy: -522.808905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.808905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.355411 (E_RNA)
where:
Base-Base interactions energy: -374.016
where: short stacking energy: -145.099
Base-Backbone interact. energy: -0.061
local terms energy: -149.279122
where:
bonds (distance) C4'-P energy: -25.358
bonds (distance) P-C4' energy: -25.873
flat angles C4'-P-C4' energy: -30.507
flat angles P-C4'-P energy: -23.776
tors. eta vs tors. theta energy: -43.766
Dist. restrs. and SS energy: 0.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 76
Temperature: 1.250000
Total energy: -507.122516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.122516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.445270 (E_RNA)
where:
Base-Base interactions energy: -372.587
where: short stacking energy: -139.209
Base-Backbone interact. energy: -0.030
local terms energy: -135.430209
where:
bonds (distance) C4'-P energy: -14.686
bonds (distance) P-C4' energy: -24.636
flat angles C4'-P-C4' energy: -31.713
flat angles P-C4'-P energy: -19.892
tors. eta vs tors. theta energy: -44.502
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 76
Temperature: 1.300000
Total energy: -492.355883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.355883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.186943 (E_RNA)
where:
Base-Base interactions energy: -355.101
where: short stacking energy: -136.625
Base-Backbone interact. energy: -0.013
local terms energy: -138.072918
where:
bonds (distance) C4'-P energy: -24.989
bonds (distance) P-C4' energy: -24.139
flat angles C4'-P-C4' energy: -30.029
flat angles P-C4'-P energy: -15.224
tors. eta vs tors. theta energy: -43.692
Dist. restrs. and SS energy: 0.831 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 76
Temperature: 1.350000
Total energy: -427.312274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.312274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.652335 (E_RNA)
where:
Base-Base interactions energy: -317.515
where: short stacking energy: -122.614
Base-Backbone interact. energy: 2.119
local terms energy: -113.256632
where:
bonds (distance) C4'-P energy: -21.271
bonds (distance) P-C4' energy: -15.435
flat angles C4'-P-C4' energy: -22.608
flat angles P-C4'-P energy: -16.820
tors. eta vs tors. theta energy: -37.122
Dist. restrs. and SS energy: 1.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 77
Temperature: 0.900000
Total energy: -563.161381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.161381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.545012 (E_RNA)
where:
Base-Base interactions energy: -401.602
where: short stacking energy: -160.146
Base-Backbone interact. energy: -0.463
local terms energy: -161.479547
where:
bonds (distance) C4'-P energy: -29.000
bonds (distance) P-C4' energy: -27.605
flat angles C4'-P-C4' energy: -28.793
flat angles P-C4'-P energy: -25.981
tors. eta vs tors. theta energy: -50.101
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 77
Temperature: 0.950000
Total energy: -547.073439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.073439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.364650 (E_RNA)
where:
Base-Base interactions energy: -397.733
where: short stacking energy: -155.995
Base-Backbone interact. energy: -0.003
local terms energy: -149.629513
where:
bonds (distance) C4'-P energy: -27.863
bonds (distance) P-C4' energy: -24.929
flat angles C4'-P-C4' energy: -28.188
flat angles P-C4'-P energy: -20.667
tors. eta vs tors. theta energy: -47.982
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 77
Temperature: 1.000000
Total energy: -554.233111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.233111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.536051 (E_RNA)
where:
Base-Base interactions energy: -398.354
where: short stacking energy: -161.899
Base-Backbone interact. energy: 2.651
local terms energy: -158.833461
where:
bonds (distance) C4'-P energy: -24.278
bonds (distance) P-C4' energy: -28.743
flat angles C4'-P-C4' energy: -34.034
flat angles P-C4'-P energy: -22.412
tors. eta vs tors. theta energy: -49.367
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: 9
=====================================
Write number: 77
Temperature: 1.050000
Total energy: -523.222226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.222226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.660648 (E_RNA)
where:
Base-Base interactions energy: -379.783
where: short stacking energy: -142.959
Base-Backbone interact. energy: -0.092
local terms energy: -143.785646
where:
bonds (distance) C4'-P energy: -22.634
bonds (distance) P-C4' energy: -24.842
flat angles C4'-P-C4' energy: -34.444
flat angles P-C4'-P energy: -18.309
tors. eta vs tors. theta energy: -43.557
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 77
Temperature: 1.100000
Total energy: -538.547098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.547098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.059109 (E_RNA)
where:
Base-Base interactions energy: -384.310
where: short stacking energy: -153.330
Base-Backbone interact. energy: -0.002
local terms energy: -154.747427
where:
bonds (distance) C4'-P energy: -29.709
bonds (distance) P-C4' energy: -27.288
flat angles C4'-P-C4' energy: -27.213
flat angles P-C4'-P energy: -22.458
tors. eta vs tors. theta energy: -48.079
Dist. restrs. and SS energy: 0.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 77
Temperature: 1.150000
Total energy: -533.716352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.716352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.931374 (E_RNA)
where:
Base-Base interactions energy: -387.272
where: short stacking energy: -155.163
Base-Backbone interact. energy: -0.008
local terms energy: -146.651261
where:
bonds (distance) C4'-P energy: -30.492
bonds (distance) P-C4' energy: -20.756
flat angles C4'-P-C4' energy: -30.596
flat angles P-C4'-P energy: -18.301
tors. eta vs tors. theta energy: -46.506
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 77
Temperature: 1.200000
Total energy: -523.928479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.928479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.014857 (E_RNA)
where:
Base-Base interactions energy: -380.996
where: short stacking energy: -147.804
Base-Backbone interact. energy: -0.241
local terms energy: -142.777658
where:
bonds (distance) C4'-P energy: -20.559
bonds (distance) P-C4' energy: -23.562
flat angles C4'-P-C4' energy: -29.885
flat angles P-C4'-P energy: -20.757
tors. eta vs tors. theta energy: -48.013
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 77
Temperature: 1.250000
Total energy: -503.589639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.589639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.966210 (E_RNA)
where:
Base-Base interactions energy: -367.988
where: short stacking energy: -147.178
Base-Backbone interact. energy: 2.349
local terms energy: -138.421743
where:
bonds (distance) C4'-P energy: -21.459
bonds (distance) P-C4' energy: -19.509
flat angles C4'-P-C4' energy: -31.116
flat angles P-C4'-P energy: -22.359
tors. eta vs tors. theta energy: -43.978
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 77
Temperature: 1.300000
Total energy: -495.460471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.460471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.784332 (E_RNA)
where:
Base-Base interactions energy: -361.191
where: short stacking energy: -142.649
Base-Backbone interact. energy: -0.511
local terms energy: -134.291180
where:
bonds (distance) C4'-P energy: -15.118
bonds (distance) P-C4' energy: -26.316
flat angles C4'-P-C4' energy: -32.959
flat angles P-C4'-P energy: -15.602
tors. eta vs tors. theta energy: -44.296
Dist. restrs. and SS energy: 0.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 77
Temperature: 1.350000
Total energy: -428.248165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.248165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.838147 (E_RNA)
where:
Base-Base interactions energy: -306.957
where: short stacking energy: -114.855
Base-Backbone interact. energy: -1.314
local terms energy: -124.566856
where:
bonds (distance) C4'-P energy: -17.725
bonds (distance) P-C4' energy: -23.506
flat angles C4'-P-C4' energy: -26.099
flat angles P-C4'-P energy: -21.654
tors. eta vs tors. theta energy: -35.583
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: 1, replica: 4
=====================================
Write number: 78
Temperature: 0.900000
Total energy: -559.876453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.876453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.145922 (E_RNA)
where:
Base-Base interactions energy: -401.572
where: short stacking energy: -154.961
Base-Backbone interact. energy: -0.486
local terms energy: -158.661019
where:
bonds (distance) C4'-P energy: -31.303
bonds (distance) P-C4' energy: -24.993
flat angles C4'-P-C4' energy: -34.048
flat angles P-C4'-P energy: -22.185
tors. eta vs tors. theta energy: -46.132
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 78
Temperature: 0.950000
Total energy: -558.609024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.609024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.003187 (E_RNA)
where:
Base-Base interactions energy: -393.816
where: short stacking energy: -149.831
Base-Backbone interact. energy: -0.001
local terms energy: -165.186708
where:
bonds (distance) C4'-P energy: -26.491
bonds (distance) P-C4' energy: -32.419
flat angles C4'-P-C4' energy: -33.459
flat angles P-C4'-P energy: -23.326
tors. eta vs tors. theta energy: -49.491
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 78
Temperature: 1.000000
Total energy: -554.644638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.644638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.866942 (E_RNA)
where:
Base-Base interactions energy: -392.142
where: short stacking energy: -149.110
Base-Backbone interact. energy: -0.064
local terms energy: -163.978996
where:
bonds (distance) C4'-P energy: -31.140
bonds (distance) P-C4' energy: -27.268
flat angles C4'-P-C4' energy: -33.483
flat angles P-C4'-P energy: -26.693
tors. eta vs tors. theta energy: -45.395
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.318 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 78
Temperature: 1.050000
Total energy: -545.820680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.820680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.190368 (E_RNA)
where:
Base-Base interactions energy: -394.597
where: short stacking energy: -153.794
Base-Backbone interact. energy: -0.005
local terms energy: -151.629003
where:
bonds (distance) C4'-P energy: -23.398
bonds (distance) P-C4' energy: -28.426
flat angles C4'-P-C4' energy: -26.590
flat angles P-C4'-P energy: -25.818
tors. eta vs tors. theta energy: -47.397
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 78
Temperature: 1.100000
Total energy: -541.633349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.633349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.830261 (E_RNA)
where:
Base-Base interactions energy: -388.632
where: short stacking energy: -151.856
Base-Backbone interact. energy: -0.020
local terms energy: -153.177961
where:
bonds (distance) C4'-P energy: -22.910
bonds (distance) P-C4' energy: -19.599
flat angles C4'-P-C4' energy: -33.167
flat angles P-C4'-P energy: -26.755
tors. eta vs tors. theta energy: -50.747
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 78
Temperature: 1.150000
Total energy: -531.379997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.379997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.561499 (E_RNA)
where:
Base-Base interactions energy: -387.328
where: short stacking energy: -150.353
Base-Backbone interact. energy: -0.005
local terms energy: -144.228836
where:
bonds (distance) C4'-P energy: -23.742
bonds (distance) P-C4' energy: -26.780
flat angles C4'-P-C4' energy: -24.412
flat angles P-C4'-P energy: -20.376
tors. eta vs tors. theta energy: -48.919
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 78
Temperature: 1.200000
Total energy: -535.938385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.938385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.176563 (E_RNA)
where:
Base-Base interactions energy: -387.986
where: short stacking energy: -152.633
Base-Backbone interact. energy: -0.474
local terms energy: -147.826460
where:
bonds (distance) C4'-P energy: -13.435
bonds (distance) P-C4' energy: -29.784
flat angles C4'-P-C4' energy: -33.512
flat angles P-C4'-P energy: -22.157
tors. eta vs tors. theta energy: -48.939
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 78
Temperature: 1.250000
Total energy: -513.126904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.126904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.761086 (E_RNA)
where:
Base-Base interactions energy: -369.004
where: short stacking energy: -145.120
Base-Backbone interact. energy: -0.163
local terms energy: -144.593912
where:
bonds (distance) C4'-P energy: -21.965
bonds (distance) P-C4' energy: -27.699
flat angles C4'-P-C4' energy: -26.226
flat angles P-C4'-P energy: -21.477
tors. eta vs tors. theta energy: -47.226
Dist. restrs. and SS energy: 0.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 78
Temperature: 1.300000
Total energy: -501.679946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.679946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.326817 (E_RNA)
where:
Base-Base interactions energy: -372.580
where: short stacking energy: -140.086
Base-Backbone interact. energy: -0.002
local terms energy: -129.745192
where:
bonds (distance) C4'-P energy: -18.495
bonds (distance) P-C4' energy: -20.465
flat angles C4'-P-C4' energy: -30.989
flat angles P-C4'-P energy: -15.881
tors. eta vs tors. theta energy: -43.915
Dist. restrs. and SS energy: 0.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 78
Temperature: 1.350000
Total energy: -430.488361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.488361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.176079 (E_RNA)
where:
Base-Base interactions energy: -314.651
where: short stacking energy: -116.394
Base-Backbone interact. energy: 3.349
local terms energy: -119.873465
where:
bonds (distance) C4'-P energy: -19.976
bonds (distance) P-C4' energy: -24.740
flat angles C4'-P-C4' energy: -24.331
flat angles P-C4'-P energy: -16.161
tors. eta vs tors. theta energy: -34.665
Dist. restrs. and SS energy: 0.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 79
Temperature: 0.900000
Total energy: -552.695629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.695629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.930132 (E_RNA)
where:
Base-Base interactions energy: -394.237
where: short stacking energy: -152.304
Base-Backbone interact. energy: -0.000
local terms energy: -159.105636
where:
bonds (distance) C4'-P energy: -26.340
bonds (distance) P-C4' energy: -30.044
flat angles C4'-P-C4' energy: -32.745
flat angles P-C4'-P energy: -24.076
tors. eta vs tors. theta energy: -45.902
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 79
Temperature: 0.950000
Total energy: -549.451463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.451463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.544316 (E_RNA)
where:
Base-Base interactions energy: -398.756
where: short stacking energy: -153.329
Base-Backbone interact. energy: -0.444
local terms energy: -151.020779
where:
bonds (distance) C4'-P energy: -27.599
bonds (distance) P-C4' energy: -28.860
flat angles C4'-P-C4' energy: -29.452
flat angles P-C4'-P energy: -19.958
tors. eta vs tors. theta energy: -45.153
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.676 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 79
Temperature: 1.000000
Total energy: -553.287830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.287830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.584668 (E_RNA)
where:
Base-Base interactions energy: -397.551
where: short stacking energy: -162.100
Base-Backbone interact. energy: -0.003
local terms energy: -156.030121
where:
bonds (distance) C4'-P energy: -24.806
bonds (distance) P-C4' energy: -27.052
flat angles C4'-P-C4' energy: -31.235
flat angles P-C4'-P energy: -25.213
tors. eta vs tors. theta energy: -47.725
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 79
Temperature: 1.050000
Total energy: -545.626073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.626073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.762638 (E_RNA)
where:
Base-Base interactions energy: -396.463
where: short stacking energy: -159.327
Base-Backbone interact. energy: -0.061
local terms energy: -149.238914
where:
bonds (distance) C4'-P energy: -24.315
bonds (distance) P-C4' energy: -25.438
flat angles C4'-P-C4' energy: -28.643
flat angles P-C4'-P energy: -24.223
tors. eta vs tors. theta energy: -46.620
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 79
Temperature: 1.100000
Total energy: -525.055447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.055447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.370786 (E_RNA)
where:
Base-Base interactions energy: -375.705
where: short stacking energy: -148.830
Base-Backbone interact. energy: -0.285
local terms energy: -149.380466
where:
bonds (distance) C4'-P energy: -30.221
bonds (distance) P-C4' energy: -25.996
flat angles C4'-P-C4' energy: -27.863
flat angles P-C4'-P energy: -18.961
tors. eta vs tors. theta energy: -46.339
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 79
Temperature: 1.150000
Total energy: -535.619391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.619391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.828271 (E_RNA)
where:
Base-Base interactions energy: -380.310
where: short stacking energy: -146.021
Base-Backbone interact. energy: -0.884
local terms energy: -154.665233
where:
bonds (distance) C4'-P energy: -28.686
bonds (distance) P-C4' energy: -26.007
flat angles C4'-P-C4' energy: -29.891
flat angles P-C4'-P energy: -23.594
tors. eta vs tors. theta energy: -46.487
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 79
Temperature: 1.200000
Total energy: -510.355282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.355282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.816334 (E_RNA)
where:
Base-Base interactions energy: -375.427
where: short stacking energy: -148.451
Base-Backbone interact. energy: -0.063
local terms energy: -135.326123
where:
bonds (distance) C4'-P energy: -18.535
bonds (distance) P-C4' energy: -20.755
flat angles C4'-P-C4' energy: -32.391
flat angles P-C4'-P energy: -13.718
tors. eta vs tors. theta energy: -49.927
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 79
Temperature: 1.250000
Total energy: -520.075275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.075275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.311045 (E_RNA)
where:
Base-Base interactions energy: -373.209
where: short stacking energy: -141.213
Base-Backbone interact. energy: -0.123
local terms energy: -147.048124
where:
bonds (distance) C4'-P energy: -26.468
bonds (distance) P-C4' energy: -26.339
flat angles C4'-P-C4' energy: -32.100
flat angles P-C4'-P energy: -17.165
tors. eta vs tors. theta energy: -44.976
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 79
Temperature: 1.300000
Total energy: -506.040098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.040098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.813690 (E_RNA)
where:
Base-Base interactions energy: -369.721
where: short stacking energy: -140.769
Base-Backbone interact. energy: -0.165
local terms energy: -136.927515
where:
bonds (distance) C4'-P energy: -17.533
bonds (distance) P-C4' energy: -23.812
flat angles C4'-P-C4' energy: -29.281
flat angles P-C4'-P energy: -21.466
tors. eta vs tors. theta energy: -44.835
Dist. restrs. and SS energy: 0.774 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 79
Temperature: 1.350000
Total energy: -433.786930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.786930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.464312 (E_RNA)
where:
Base-Base interactions energy: -311.501
where: short stacking energy: -115.716
Base-Backbone interact. energy: 0.107
local terms energy: -125.130699
where:
bonds (distance) C4'-P energy: -21.450
bonds (distance) P-C4' energy: -27.023
flat angles C4'-P-C4' energy: -24.925
flat angles P-C4'-P energy: -17.475
tors. eta vs tors. theta energy: -34.257
Dist. restrs. and SS energy: 2.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 80
Temperature: 0.900000
Total energy: -573.541141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.541141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.341047 (E_RNA)
where:
Base-Base interactions energy: -407.625
where: short stacking energy: -160.643
Base-Backbone interact. energy: -0.002
local terms energy: -166.714192
where:
bonds (distance) C4'-P energy: -27.176
bonds (distance) P-C4' energy: -26.125
flat angles C4'-P-C4' energy: -32.649
flat angles P-C4'-P energy: -29.448
tors. eta vs tors. theta energy: -51.316
Dist. restrs. and SS energy: 0.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 80
Temperature: 0.950000
Total energy: -551.934688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.934688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.328715 (E_RNA)
where:
Base-Base interactions energy: -394.786
where: short stacking energy: -155.500
Base-Backbone interact. energy: -0.202
local terms energy: -157.340543
where:
bonds (distance) C4'-P energy: -22.453
bonds (distance) P-C4' energy: -33.611
flat angles C4'-P-C4' energy: -29.869
flat angles P-C4'-P energy: -22.918
tors. eta vs tors. theta energy: -48.489
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 80
Temperature: 1.000000
Total energy: -550.815698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.815698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.852790 (E_RNA)
where:
Base-Base interactions energy: -396.976
where: short stacking energy: -153.946
Base-Backbone interact. energy: -0.001
local terms energy: -154.353452
where:
bonds (distance) C4'-P energy: -23.855
bonds (distance) P-C4' energy: -26.663
flat angles C4'-P-C4' energy: -29.829
flat angles P-C4'-P energy: -26.243
tors. eta vs tors. theta energy: -47.763
Dist. restrs. and SS energy: 0.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 80
Temperature: 1.050000
Total energy: -545.558159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.558159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.797496 (E_RNA)
where:
Base-Base interactions energy: -391.533
where: short stacking energy: -161.797
Base-Backbone interact. energy: -0.009
local terms energy: -154.610915
where:
bonds (distance) C4'-P energy: -28.590
bonds (distance) P-C4' energy: -25.891
flat angles C4'-P-C4' energy: -25.944
flat angles P-C4'-P energy: -23.970
tors. eta vs tors. theta energy: -50.216
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 80
Temperature: 1.100000
Total energy: -534.855170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.855170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.006309 (E_RNA)
where:
Base-Base interactions energy: -378.933
where: short stacking energy: -149.530
Base-Backbone interact. energy: -0.001
local terms energy: -156.073037
where:
bonds (distance) C4'-P energy: -23.763
bonds (distance) P-C4' energy: -31.784
flat angles C4'-P-C4' energy: -31.516
flat angles P-C4'-P energy: -24.338
tors. eta vs tors. theta energy: -44.672
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 80
Temperature: 1.150000
Total energy: -525.052128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.052128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.682058 (E_RNA)
where:
Base-Base interactions energy: -382.339
where: short stacking energy: -148.020
Base-Backbone interact. energy: -0.008
local terms energy: -143.335643
where:
bonds (distance) C4'-P energy: -20.713
bonds (distance) P-C4' energy: -24.881
flat angles C4'-P-C4' energy: -29.353
flat angles P-C4'-P energy: -18.615
tors. eta vs tors. theta energy: -49.774
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: 7
=====================================
Write number: 80
Temperature: 1.200000
Total energy: -527.575187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.575187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.822004 (E_RNA)
where:
Base-Base interactions energy: -377.459
where: short stacking energy: -148.321
Base-Backbone interact. energy: -0.004
local terms energy: -150.852438
where:
bonds (distance) C4'-P energy: -24.876
bonds (distance) P-C4' energy: -27.080
flat angles C4'-P-C4' energy: -26.184
flat angles P-C4'-P energy: -23.701
tors. eta vs tors. theta energy: -49.012
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 80
Temperature: 1.250000
Total energy: -499.708613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.708613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.293479 (E_RNA)
where:
Base-Base interactions energy: -359.343
where: short stacking energy: -134.004
Base-Backbone interact. energy: 0.840
local terms energy: -141.908768
where:
bonds (distance) C4'-P energy: -23.630
bonds (distance) P-C4' energy: -26.700
flat angles C4'-P-C4' energy: -27.023
flat angles P-C4'-P energy: -21.577
tors. eta vs tors. theta energy: -42.978
Dist. restrs. and SS energy: 0.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 80
Temperature: 1.300000
Total energy: -497.245792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.245792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.452341 (E_RNA)
where:
Base-Base interactions energy: -349.451
where: short stacking energy: -134.681
Base-Backbone interact. energy: -0.075
local terms energy: -147.925690
where:
bonds (distance) C4'-P energy: -29.085
bonds (distance) P-C4' energy: -20.540
flat angles C4'-P-C4' energy: -30.705
flat angles P-C4'-P energy: -23.127
tors. eta vs tors. theta energy: -44.469
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 80
Temperature: 1.350000
Total energy: -435.732402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.732402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.842564 (E_RNA)
where:
Base-Base interactions energy: -315.865
where: short stacking energy: -112.686
Base-Backbone interact. energy: 2.808
local terms energy: -123.784805
where:
bonds (distance) C4'-P energy: -26.481
bonds (distance) P-C4' energy: -21.015
flat angles C4'-P-C4' energy: -29.092
flat angles P-C4'-P energy: -15.526
tors. eta vs tors. theta energy: -31.671
Dist. restrs. and SS energy: 1.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 81
Temperature: 0.900000
Total energy: -569.238721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.238721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.466478 (E_RNA)
where:
Base-Base interactions energy: -402.828
where: short stacking energy: -164.828
Base-Backbone interact. energy: -0.002
local terms energy: -167.206822
where:
bonds (distance) C4'-P energy: -30.860
bonds (distance) P-C4' energy: -27.556
flat angles C4'-P-C4' energy: -32.722
flat angles P-C4'-P energy: -25.693
tors. eta vs tors. theta energy: -50.376
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 81
Temperature: 0.950000
Total energy: -554.691919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.691919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.750565 (E_RNA)
where:
Base-Base interactions energy: -398.467
where: short stacking energy: -158.376
Base-Backbone interact. energy: -0.078
local terms energy: -156.205497
where:
bonds (distance) C4'-P energy: -28.798
bonds (distance) P-C4' energy: -28.973
flat angles C4'-P-C4' energy: -30.154
flat angles P-C4'-P energy: -20.436
tors. eta vs tors. theta energy: -47.845
Dist. restrs. and SS energy: 0.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 81
Temperature: 1.000000
Total energy: -549.682361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.682361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.065056 (E_RNA)
where:
Base-Base interactions energy: -387.037
where: short stacking energy: -153.772
Base-Backbone interact. energy: -0.007
local terms energy: -163.021048
where:
bonds (distance) C4'-P energy: -32.659
bonds (distance) P-C4' energy: -28.784
flat angles C4'-P-C4' energy: -31.743
flat angles P-C4'-P energy: -24.314
tors. eta vs tors. theta energy: -45.520
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 81
Temperature: 1.050000
Total energy: -540.642077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.642077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.764933 (E_RNA)
where:
Base-Base interactions energy: -388.818
where: short stacking energy: -146.406
Base-Backbone interact. energy: -0.002
local terms energy: -151.998323
where:
bonds (distance) C4'-P energy: -23.952
bonds (distance) P-C4' energy: -21.989
flat angles C4'-P-C4' energy: -36.442
flat angles P-C4'-P energy: -21.036
tors. eta vs tors. theta energy: -48.579
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 81
Temperature: 1.100000
Total energy: -534.212478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.212478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.317286 (E_RNA)
where:
Base-Base interactions energy: -392.474
where: short stacking energy: -155.910
Base-Backbone interact. energy: -0.000
local terms energy: -141.842662
where:
bonds (distance) C4'-P energy: -19.363
bonds (distance) P-C4' energy: -23.397
flat angles C4'-P-C4' energy: -30.180
flat angles P-C4'-P energy: -19.527
tors. eta vs tors. theta energy: -49.375
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: 81
Temperature: 1.150000
Total energy: -526.738440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.738440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.035157 (E_RNA)
where:
Base-Base interactions energy: -376.262
where: short stacking energy: -148.844
Base-Backbone interact. energy: -0.285
local terms energy: -150.487896
where:
bonds (distance) C4'-P energy: -27.425
bonds (distance) P-C4' energy: -23.788
flat angles C4'-P-C4' energy: -28.184
flat angles P-C4'-P energy: -24.479
tors. eta vs tors. theta energy: -46.611
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 81
Temperature: 1.200000
Total energy: -511.347313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.347313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.665805 (E_RNA)
where:
Base-Base interactions energy: -364.071
where: short stacking energy: -142.658
Base-Backbone interact. energy: 0.323
local terms energy: -147.917866
where:
bonds (distance) C4'-P energy: -22.533
bonds (distance) P-C4' energy: -29.287
flat angles C4'-P-C4' energy: -35.127
flat angles P-C4'-P energy: -19.256
tors. eta vs tors. theta energy: -41.714
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 81
Temperature: 1.250000
Total energy: -507.032323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.032323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.271987 (E_RNA)
where:
Base-Base interactions energy: -374.706
where: short stacking energy: -146.102
Base-Backbone interact. energy: -0.008
local terms energy: -132.558009
where:
bonds (distance) C4'-P energy: -24.230
bonds (distance) P-C4' energy: -18.938
flat angles C4'-P-C4' energy: -27.386
flat angles P-C4'-P energy: -18.275
tors. eta vs tors. theta energy: -43.728
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 81
Temperature: 1.300000
Total energy: -511.543455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.543455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.482010 (E_RNA)
where:
Base-Base interactions energy: -368.743
where: short stacking energy: -142.952
Base-Backbone interact. energy: -0.029
local terms energy: -143.710285
where:
bonds (distance) C4'-P energy: -21.010
bonds (distance) P-C4' energy: -28.567
flat angles C4'-P-C4' energy: -28.719
flat angles P-C4'-P energy: -20.765
tors. eta vs tors. theta energy: -44.649
Dist. restrs. and SS energy: 0.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 81
Temperature: 1.350000
Total energy: -436.580827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.580827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.959316 (E_RNA)
where:
Base-Base interactions energy: -314.304
where: short stacking energy: -110.827
Base-Backbone interact. energy: -1.177
local terms energy: -122.478288
where:
bonds (distance) C4'-P energy: -16.673
bonds (distance) P-C4' energy: -30.163
flat angles C4'-P-C4' energy: -28.128
flat angles P-C4'-P energy: -16.772
tors. eta vs tors. theta energy: -30.742
Dist. restrs. and SS energy: 1.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 82
Temperature: 0.900000
Total energy: -561.388557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.388557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.506745 (E_RNA)
where:
Base-Base interactions energy: -393.467
where: short stacking energy: -159.006
Base-Backbone interact. energy: -0.898
local terms energy: -167.141968
where:
bonds (distance) C4'-P energy: -31.299
bonds (distance) P-C4' energy: -28.495
flat angles C4'-P-C4' energy: -35.330
flat angles P-C4'-P energy: -25.575
tors. eta vs tors. theta energy: -46.444
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 82
Temperature: 0.950000
Total energy: -559.311830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.311830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.693842 (E_RNA)
where:
Base-Base interactions energy: -395.732
where: short stacking energy: -155.177
Base-Backbone interact. energy: -0.001
local terms energy: -163.961576
where:
bonds (distance) C4'-P energy: -27.332
bonds (distance) P-C4' energy: -26.424
flat angles C4'-P-C4' energy: -34.018
flat angles P-C4'-P energy: -27.523
tors. eta vs tors. theta energy: -48.664
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: 3, replica: 3
=====================================
Write number: 82
Temperature: 1.000000
Total energy: -549.806736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.806736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.568271 (E_RNA)
where:
Base-Base interactions energy: -396.777
where: short stacking energy: -155.828
Base-Backbone interact. energy: -0.064
local terms energy: -153.726976
where:
bonds (distance) C4'-P energy: -25.817
bonds (distance) P-C4' energy: -26.567
flat angles C4'-P-C4' energy: -33.358
flat angles P-C4'-P energy: -18.168
tors. eta vs tors. theta energy: -49.818
Dist. restrs. and SS energy: 0.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 82
Temperature: 1.050000
Total energy: -540.157603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.157603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.767862 (E_RNA)
where:
Base-Base interactions energy: -386.235
where: short stacking energy: -152.838
Base-Backbone interact. energy: -0.002
local terms energy: -154.531035
where:
bonds (distance) C4'-P energy: -22.511
bonds (distance) P-C4' energy: -30.277
flat angles C4'-P-C4' energy: -29.851
flat angles P-C4'-P energy: -24.169
tors. eta vs tors. theta energy: -47.722
Dist. restrs. and SS energy: 0.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 82
Temperature: 1.100000
Total energy: -534.659504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.659504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.290796 (E_RNA)
where:
Base-Base interactions energy: -385.802
where: short stacking energy: -151.081
Base-Backbone interact. energy: -0.383
local terms energy: -149.106211
where:
bonds (distance) C4'-P energy: -27.117
bonds (distance) P-C4' energy: -23.952
flat angles C4'-P-C4' energy: -28.427
flat angles P-C4'-P energy: -22.810
tors. eta vs tors. theta energy: -46.800
Dist. restrs. and SS energy: 0.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 82
Temperature: 1.150000
Total energy: -518.442506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.442506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.881742 (E_RNA)
where:
Base-Base interactions energy: -365.495
where: short stacking energy: -141.901
Base-Backbone interact. energy: -0.023
local terms energy: -153.363558
where:
bonds (distance) C4'-P energy: -29.656
bonds (distance) P-C4' energy: -26.119
flat angles C4'-P-C4' energy: -30.102
flat angles P-C4'-P energy: -21.434
tors. eta vs tors. theta energy: -46.052
Dist. restrs. and SS energy: 0.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 82
Temperature: 1.200000
Total energy: -509.854584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.854584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.191307 (E_RNA)
where:
Base-Base interactions energy: -372.033
where: short stacking energy: -143.894
Base-Backbone interact. energy: -0.022
local terms energy: -138.136753
where:
bonds (distance) C4'-P energy: -24.500
bonds (distance) P-C4' energy: -22.890
flat angles C4'-P-C4' energy: -26.160
flat angles P-C4'-P energy: -18.033
tors. eta vs tors. theta energy: -46.554
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 82
Temperature: 1.250000
Total energy: -496.179774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.179774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.756891 (E_RNA)
where:
Base-Base interactions energy: -357.174
where: short stacking energy: -143.657
Base-Backbone interact. energy: -0.019
local terms energy: -139.563682
where:
bonds (distance) C4'-P energy: -24.554
bonds (distance) P-C4' energy: -23.616
flat angles C4'-P-C4' energy: -24.281
flat angles P-C4'-P energy: -20.521
tors. eta vs tors. theta energy: -46.592
Dist. restrs. and SS energy: 0.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 82
Temperature: 1.300000
Total energy: -497.248629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.248629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.755216 (E_RNA)
where:
Base-Base interactions energy: -368.977
where: short stacking energy: -143.026
Base-Backbone interact. energy: -0.005
local terms energy: -129.599384
where:
bonds (distance) C4'-P energy: -20.593
bonds (distance) P-C4' energy: -16.421
flat angles C4'-P-C4' energy: -30.937
flat angles P-C4'-P energy: -20.631
tors. eta vs tors. theta energy: -41.017
Dist. restrs. and SS energy: 0.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.826 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 82
Temperature: 1.350000
Total energy: -424.944799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.944799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.435980 (E_RNA)
where:
Base-Base interactions energy: -308.944
where: short stacking energy: -103.919
Base-Backbone interact. energy: -1.038
local terms energy: -115.453266
where:
bonds (distance) C4'-P energy: -22.669
bonds (distance) P-C4' energy: -25.468
flat angles C4'-P-C4' energy: -21.060
flat angles P-C4'-P energy: -13.310
tors. eta vs tors. theta energy: -32.946
Dist. restrs. and SS energy: 0.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 83
Temperature: 0.900000
Total energy: -564.093129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.093129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.363143 (E_RNA)
where:
Base-Base interactions energy: -405.072
where: short stacking energy: -159.637
Base-Backbone interact. energy: -0.000
local terms energy: -159.290268
where:
bonds (distance) C4'-P energy: -29.542
bonds (distance) P-C4' energy: -24.296
flat angles C4'-P-C4' energy: -31.085
flat angles P-C4'-P energy: -24.558
tors. eta vs tors. theta energy: -49.809
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 83
Temperature: 0.950000
Total energy: -552.810158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.810158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.887366 (E_RNA)
where:
Base-Base interactions energy: -393.772
where: short stacking energy: -152.944
Base-Backbone interact. energy: -0.001
local terms energy: -159.876879
where:
bonds (distance) C4'-P energy: -26.810
bonds (distance) P-C4' energy: -26.142
flat angles C4'-P-C4' energy: -35.990
flat angles P-C4'-P energy: -24.839
tors. eta vs tors. theta energy: -46.096
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.762 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 83
Temperature: 1.000000
Total energy: -549.248664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.248664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.414314 (E_RNA)
where:
Base-Base interactions energy: -399.710
where: short stacking energy: -158.254
Base-Backbone interact. energy: -0.000
local terms energy: -149.704267
where:
bonds (distance) C4'-P energy: -18.234
bonds (distance) P-C4' energy: -26.311
flat angles C4'-P-C4' energy: -32.113
flat angles P-C4'-P energy: -23.933
tors. eta vs tors. theta energy: -49.114
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 83
Temperature: 1.050000
Total energy: -537.995074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.995074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.251098 (E_RNA)
where:
Base-Base interactions energy: -379.029
where: short stacking energy: -144.522
Base-Backbone interact. energy: -0.002
local terms energy: -159.220647
where:
bonds (distance) C4'-P energy: -26.491
bonds (distance) P-C4' energy: -29.204
flat angles C4'-P-C4' energy: -31.869
flat angles P-C4'-P energy: -26.591
tors. eta vs tors. theta energy: -45.065
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 83
Temperature: 1.100000
Total energy: -524.549984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.549984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.050802 (E_RNA)
where:
Base-Base interactions energy: -373.705
where: short stacking energy: -145.220
Base-Backbone interact. energy: -0.003
local terms energy: -152.081889
where:
bonds (distance) C4'-P energy: -26.581
bonds (distance) P-C4' energy: -26.963
flat angles C4'-P-C4' energy: -31.905
flat angles P-C4'-P energy: -19.291
tors. eta vs tors. theta energy: -47.341
Dist. restrs. and SS energy: 0.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.740 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 83
Temperature: 1.150000
Total energy: -529.522489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.522489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.570267 (E_RNA)
where:
Base-Base interactions energy: -378.738
where: short stacking energy: -147.469
Base-Backbone interact. energy: -0.005
local terms energy: -150.827610
where:
bonds (distance) C4'-P energy: -26.165
bonds (distance) P-C4' energy: -22.810
flat angles C4'-P-C4' energy: -32.850
flat angles P-C4'-P energy: -22.983
tors. eta vs tors. theta energy: -46.020
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 83
Temperature: 1.200000
Total energy: -511.569503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.569503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.154748 (E_RNA)
where:
Base-Base interactions energy: -368.550
where: short stacking energy: -143.279
Base-Backbone interact. energy: -0.009
local terms energy: -143.596301
where:
bonds (distance) C4'-P energy: -22.889
bonds (distance) P-C4' energy: -24.935
flat angles C4'-P-C4' energy: -27.978
flat angles P-C4'-P energy: -24.346
tors. eta vs tors. theta energy: -43.449
Dist. restrs. and SS energy: 0.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 83
Temperature: 1.250000
Total energy: -505.107424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.107424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.876486 (E_RNA)
where:
Base-Base interactions energy: -357.620
where: short stacking energy: -137.940
Base-Backbone interact. energy: 0.276
local terms energy: -148.532567
where:
bonds (distance) C4'-P energy: -27.122
bonds (distance) P-C4' energy: -18.276
flat angles C4'-P-C4' energy: -29.975
flat angles P-C4'-P energy: -25.309
tors. eta vs tors. theta energy: -47.851
Dist. restrs. and SS energy: 0.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 83
Temperature: 1.300000
Total energy: -506.474820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.474820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.690772 (E_RNA)
where:
Base-Base interactions energy: -368.712
where: short stacking energy: -141.184
Base-Backbone interact. energy: -0.010
local terms energy: -137.968478
where:
bonds (distance) C4'-P energy: -20.617
bonds (distance) P-C4' energy: -21.526
flat angles C4'-P-C4' energy: -32.810
flat angles P-C4'-P energy: -17.751
tors. eta vs tors. theta energy: -45.264
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 83
Temperature: 1.350000
Total energy: -430.251050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.251050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.883180 (E_RNA)
where:
Base-Base interactions energy: -320.793
where: short stacking energy: -109.921
Base-Backbone interact. energy: 1.511
local terms energy: -115.601848
where:
bonds (distance) C4'-P energy: -22.037
bonds (distance) P-C4' energy: -26.180
flat angles C4'-P-C4' energy: -25.572
flat angles P-C4'-P energy: -13.073
tors. eta vs tors. theta energy: -28.739
Dist. restrs. and SS energy: 4.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 84
Temperature: 0.900000
Total energy: -565.277512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.277512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.527953 (E_RNA)
where:
Base-Base interactions energy: -395.850
where: short stacking energy: -157.696
Base-Backbone interact. energy: -0.004
local terms energy: -169.673916
where:
bonds (distance) C4'-P energy: -31.758
bonds (distance) P-C4' energy: -29.916
flat angles C4'-P-C4' energy: -31.656
flat angles P-C4'-P energy: -25.743
tors. eta vs tors. theta energy: -50.600
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 84
Temperature: 0.950000
Total energy: -566.712348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.712348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.841834 (E_RNA)
where:
Base-Base interactions energy: -407.918
where: short stacking energy: -161.733
Base-Backbone interact. energy: -0.002
local terms energy: -158.921706
where:
bonds (distance) C4'-P energy: -26.159
bonds (distance) P-C4' energy: -26.997
flat angles C4'-P-C4' energy: -34.674
flat angles P-C4'-P energy: -24.037
tors. eta vs tors. theta energy: -47.054
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 84
Temperature: 1.000000
Total energy: -550.990287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.990287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.175205 (E_RNA)
where:
Base-Base interactions energy: -401.190
where: short stacking energy: -158.949
Base-Backbone interact. energy: -0.001
local terms energy: -149.983543
where:
bonds (distance) C4'-P energy: -22.376
bonds (distance) P-C4' energy: -26.515
flat angles C4'-P-C4' energy: -28.223
flat angles P-C4'-P energy: -23.054
tors. eta vs tors. theta energy: -49.816
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 84
Temperature: 1.050000
Total energy: -533.364307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.364307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.705334 (E_RNA)
where:
Base-Base interactions energy: -374.440
where: short stacking energy: -142.931
Base-Backbone interact. energy: -0.004
local terms energy: -159.262020
where:
bonds (distance) C4'-P energy: -30.021
bonds (distance) P-C4' energy: -24.975
flat angles C4'-P-C4' energy: -34.330
flat angles P-C4'-P energy: -24.123
tors. eta vs tors. theta energy: -45.813
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: 5, replica: 4
=====================================
Write number: 84
Temperature: 1.100000
Total energy: -535.785889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.785889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.934982 (E_RNA)
where:
Base-Base interactions energy: -385.466
where: short stacking energy: -149.708
Base-Backbone interact. energy: 0.515
local terms energy: -150.984518
where:
bonds (distance) C4'-P energy: -27.672
bonds (distance) P-C4' energy: -26.954
flat angles C4'-P-C4' energy: -26.359
flat angles P-C4'-P energy: -22.458
tors. eta vs tors. theta energy: -47.542
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 84
Temperature: 1.150000
Total energy: -526.306765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.306765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.881810 (E_RNA)
where:
Base-Base interactions energy: -369.382
where: short stacking energy: -142.527
Base-Backbone interact. energy: -0.166
local terms energy: -157.333858
where:
bonds (distance) C4'-P energy: -27.333
bonds (distance) P-C4' energy: -30.418
flat angles C4'-P-C4' energy: -32.469
flat angles P-C4'-P energy: -20.706
tors. eta vs tors. theta energy: -46.408
Dist. restrs. and SS energy: 0.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 84
Temperature: 1.200000
Total energy: -511.941096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.941096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.356144 (E_RNA)
where:
Base-Base interactions energy: -385.698
where: short stacking energy: -149.939
Base-Backbone interact. energy: 1.273
local terms energy: -127.931637
where:
bonds (distance) C4'-P energy: -11.986
bonds (distance) P-C4' energy: -27.526
flat angles C4'-P-C4' energy: -29.776
flat angles P-C4'-P energy: -17.004
tors. eta vs tors. theta energy: -41.640
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 84
Temperature: 1.250000
Total energy: -496.509568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.509568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.711471 (E_RNA)
where:
Base-Base interactions energy: -352.524
where: short stacking energy: -130.340
Base-Backbone interact. energy: 0.421
local terms energy: -144.607808
where:
bonds (distance) C4'-P energy: -22.455
bonds (distance) P-C4' energy: -26.650
flat angles C4'-P-C4' energy: -32.148
flat angles P-C4'-P energy: -15.467
tors. eta vs tors. theta energy: -47.889
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 84
Temperature: 1.300000
Total energy: -510.733106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.733106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.105947 (E_RNA)
where:
Base-Base interactions energy: -368.762
where: short stacking energy: -143.625
Base-Backbone interact. energy: -0.012
local terms energy: -142.332251
where:
bonds (distance) C4'-P energy: -24.341
bonds (distance) P-C4' energy: -26.106
flat angles C4'-P-C4' energy: -28.055
flat angles P-C4'-P energy: -18.984
tors. eta vs tors. theta energy: -44.846
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 84
Temperature: 1.350000
Total energy: -410.908119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.908119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.703551 (E_RNA)
where:
Base-Base interactions energy: -309.284
where: short stacking energy: -109.668
Base-Backbone interact. energy: 2.840
local terms energy: -110.259824
where:
bonds (distance) C4'-P energy: -21.088
bonds (distance) P-C4' energy: -17.178
flat angles C4'-P-C4' energy: -26.704
flat angles P-C4'-P energy: -16.572
tors. eta vs tors. theta energy: -28.719
Dist. restrs. and SS energy: 5.795 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 85
Temperature: 0.900000
Total energy: -570.052134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.052134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.339639 (E_RNA)
where:
Base-Base interactions energy: -401.926
where: short stacking energy: -155.933
Base-Backbone interact. energy: -0.002
local terms energy: -168.411710
where:
bonds (distance) C4'-P energy: -24.276
bonds (distance) P-C4' energy: -31.981
flat angles C4'-P-C4' energy: -36.076
flat angles P-C4'-P energy: -26.430
tors. eta vs tors. theta energy: -49.648
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 85
Temperature: 0.950000
Total energy: -563.922476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.922476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.081203 (E_RNA)
where:
Base-Base interactions energy: -396.748
where: short stacking energy: -159.726
Base-Backbone interact. energy: -0.031
local terms energy: -167.302341
where:
bonds (distance) C4'-P energy: -31.936
bonds (distance) P-C4' energy: -29.971
flat angles C4'-P-C4' energy: -30.856
flat angles P-C4'-P energy: -25.128
tors. eta vs tors. theta energy: -49.411
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 85
Temperature: 1.000000
Total energy: -549.649983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.649983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.775306 (E_RNA)
where:
Base-Base interactions energy: -400.664
where: short stacking energy: -160.503
Base-Backbone interact. energy: -0.080
local terms energy: -149.031570
where:
bonds (distance) C4'-P energy: -28.567
bonds (distance) P-C4' energy: -25.045
flat angles C4'-P-C4' energy: -26.516
flat angles P-C4'-P energy: -21.853
tors. eta vs tors. theta energy: -47.051
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 85
Temperature: 1.050000
Total energy: -544.950819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.950819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.168996 (E_RNA)
where:
Base-Base interactions energy: -401.957
where: short stacking energy: -156.405
Base-Backbone interact. energy: -0.007
local terms energy: -143.204899
where:
bonds (distance) C4'-P energy: -13.457
bonds (distance) P-C4' energy: -26.119
flat angles C4'-P-C4' energy: -32.373
flat angles P-C4'-P energy: -23.265
tors. eta vs tors. theta energy: -47.990
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 85
Temperature: 1.100000
Total energy: -534.602712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.602712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.848203 (E_RNA)
where:
Base-Base interactions energy: -374.090
where: short stacking energy: -146.261
Base-Backbone interact. energy: -0.007
local terms energy: -160.751353
where:
bonds (distance) C4'-P energy: -30.609
bonds (distance) P-C4' energy: -28.790
flat angles C4'-P-C4' energy: -30.554
flat angles P-C4'-P energy: -24.917
tors. eta vs tors. theta energy: -45.881
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 85
Temperature: 1.150000
Total energy: -520.603868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.603868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.672689 (E_RNA)
where:
Base-Base interactions energy: -366.008
where: short stacking energy: -140.295
Base-Backbone interact. energy: -0.003
local terms energy: -154.662339
where:
bonds (distance) C4'-P energy: -23.556
bonds (distance) P-C4' energy: -30.590
flat angles C4'-P-C4' energy: -32.282
flat angles P-C4'-P energy: -21.940
tors. eta vs tors. theta energy: -46.294
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 85
Temperature: 1.200000
Total energy: -529.322423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.322423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.839584 (E_RNA)
where:
Base-Base interactions energy: -368.117
where: short stacking energy: -145.395
Base-Backbone interact. energy: -0.004
local terms energy: -161.780487
where:
bonds (distance) C4'-P energy: -28.685
bonds (distance) P-C4' energy: -30.827
flat angles C4'-P-C4' energy: -33.115
flat angles P-C4'-P energy: -21.714
tors. eta vs tors. theta energy: -47.439
Dist. restrs. and SS energy: 0.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 85
Temperature: 1.250000
Total energy: -504.342342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.342342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.664284 (E_RNA)
where:
Base-Base interactions energy: -372.778
where: short stacking energy: -142.490
Base-Backbone interact. energy: -0.003
local terms energy: -132.000142
where:
bonds (distance) C4'-P energy: -19.868
bonds (distance) P-C4' energy: -22.343
flat angles C4'-P-C4' energy: -23.472
flat angles P-C4'-P energy: -21.799
tors. eta vs tors. theta energy: -44.519
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 85
Temperature: 1.300000
Total energy: -491.039620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.039620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.346977 (E_RNA)
where:
Base-Base interactions energy: -363.056
where: short stacking energy: -135.042
Base-Backbone interact. energy: -0.092
local terms energy: -129.229889
where:
bonds (distance) C4'-P energy: -19.073
bonds (distance) P-C4' energy: -24.169
flat angles C4'-P-C4' energy: -23.597
flat angles P-C4'-P energy: -19.110
tors. eta vs tors. theta energy: -43.282
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.031 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 85
Temperature: 1.350000
Total energy: -434.477673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.477673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.729884 (E_RNA)
where:
Base-Base interactions energy: -329.710
where: short stacking energy: -126.386
Base-Backbone interact. energy: 0.554
local terms energy: -107.574407
where:
bonds (distance) C4'-P energy: -17.636
bonds (distance) P-C4' energy: -18.110
flat angles C4'-P-C4' energy: -21.978
flat angles P-C4'-P energy: -19.528
tors. eta vs tors. theta energy: -30.321
Dist. restrs. and SS energy: 2.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 86
Temperature: 0.900000
Total energy: -568.493753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.493753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.643190 (E_RNA)
where:
Base-Base interactions energy: -398.865
where: short stacking energy: -152.016
Base-Backbone interact. energy: -0.001
local terms energy: -169.916641
where:
bonds (distance) C4'-P energy: -31.828
bonds (distance) P-C4' energy: -34.036
flat angles C4'-P-C4' energy: -32.596
flat angles P-C4'-P energy: -23.955
tors. eta vs tors. theta energy: -47.503
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 86
Temperature: 0.950000
Total energy: -555.678176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.678176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.959368 (E_RNA)
where:
Base-Base interactions energy: -391.363
where: short stacking energy: -152.806
Base-Backbone interact. energy: -0.488
local terms energy: -164.108356
where:
bonds (distance) C4'-P energy: -30.263
bonds (distance) P-C4' energy: -28.394
flat angles C4'-P-C4' energy: -33.365
flat angles P-C4'-P energy: -22.507
tors. eta vs tors. theta energy: -49.580
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 86
Temperature: 1.000000
Total energy: -552.071796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.071796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.139609 (E_RNA)
where:
Base-Base interactions energy: -391.028
where: short stacking energy: -157.026
Base-Backbone interact. energy: -0.001
local terms energy: -161.110917
where:
bonds (distance) C4'-P energy: -22.380
bonds (distance) P-C4' energy: -32.894
flat angles C4'-P-C4' energy: -32.818
flat angles P-C4'-P energy: -23.119
tors. eta vs tors. theta energy: -49.899
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 86
Temperature: 1.050000
Total energy: -549.954380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.954380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.224330 (E_RNA)
where:
Base-Base interactions energy: -394.544
where: short stacking energy: -158.416
Base-Backbone interact. energy: -0.000
local terms energy: -155.679960
where:
bonds (distance) C4'-P energy: -30.233
bonds (distance) P-C4' energy: -28.088
flat angles C4'-P-C4' energy: -30.494
flat angles P-C4'-P energy: -21.005
tors. eta vs tors. theta energy: -45.860
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 86
Temperature: 1.100000
Total energy: -531.209997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.209997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.374495 (E_RNA)
where:
Base-Base interactions energy: -379.211
where: short stacking energy: -147.222
Base-Backbone interact. energy: 0.552
local terms energy: -152.797315
where:
bonds (distance) C4'-P energy: -22.056
bonds (distance) P-C4' energy: -30.158
flat angles C4'-P-C4' energy: -30.139
flat angles P-C4'-P energy: -24.808
tors. eta vs tors. theta energy: -45.636
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 86
Temperature: 1.150000
Total energy: -525.344046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.344046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.539397 (E_RNA)
where:
Base-Base interactions energy: -375.535
where: short stacking energy: -148.671
Base-Backbone interact. energy: -0.001
local terms energy: -150.003949
where:
bonds (distance) C4'-P energy: -22.886
bonds (distance) P-C4' energy: -23.635
flat angles C4'-P-C4' energy: -31.528
flat angles P-C4'-P energy: -27.948
tors. eta vs tors. theta energy: -44.007
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 86
Temperature: 1.200000
Total energy: -515.939160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.939160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.138789 (E_RNA)
where:
Base-Base interactions energy: -375.684
where: short stacking energy: -147.640
Base-Backbone interact. energy: -0.722
local terms energy: -139.732370
where:
bonds (distance) C4'-P energy: -23.607
bonds (distance) P-C4' energy: -25.015
flat angles C4'-P-C4' energy: -28.806
flat angles P-C4'-P energy: -19.011
tors. eta vs tors. theta energy: -43.294
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 86
Temperature: 1.250000
Total energy: -515.647645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.647645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.067713 (E_RNA)
where:
Base-Base interactions energy: -370.210
where: short stacking energy: -143.242
Base-Backbone interact. energy: -0.004
local terms energy: -146.720273
where:
bonds (distance) C4'-P energy: -23.440
bonds (distance) P-C4' energy: -28.164
flat angles C4'-P-C4' energy: -29.675
flat angles P-C4'-P energy: -21.784
tors. eta vs tors. theta energy: -43.657
Dist. restrs. and SS energy: 0.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.867 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 86
Temperature: 1.300000
Total energy: -506.618196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.618196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.033081 (E_RNA)
where:
Base-Base interactions energy: -375.784
where: short stacking energy: -143.037
Base-Backbone interact. energy: -0.001
local terms energy: -131.248002
where:
bonds (distance) C4'-P energy: -13.869
bonds (distance) P-C4' energy: -26.751
flat angles C4'-P-C4' energy: -26.181
flat angles P-C4'-P energy: -19.202
tors. eta vs tors. theta energy: -45.246
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 86
Temperature: 1.350000
Total energy: -433.914505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.914505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.517716 (E_RNA)
where:
Base-Base interactions energy: -314.683
where: short stacking energy: -112.499
Base-Backbone interact. energy: 0.564
local terms energy: -120.398954
where:
bonds (distance) C4'-P energy: -22.872
bonds (distance) P-C4' energy: -31.958
flat angles C4'-P-C4' energy: -22.757
flat angles P-C4'-P energy: -15.293
tors. eta vs tors. theta energy: -27.519
Dist. restrs. and SS energy: 0.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 87
Temperature: 0.900000
Total energy: -565.739415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.739415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.921030 (E_RNA)
where:
Base-Base interactions energy: -402.095
where: short stacking energy: -162.094
Base-Backbone interact. energy: -0.002
local terms energy: -163.824445
where:
bonds (distance) C4'-P energy: -28.621
bonds (distance) P-C4' energy: -29.780
flat angles C4'-P-C4' energy: -31.654
flat angles P-C4'-P energy: -22.603
tors. eta vs tors. theta energy: -51.167
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 87
Temperature: 0.950000
Total energy: -558.478525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.478525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.673544 (E_RNA)
where:
Base-Base interactions energy: -396.130
where: short stacking energy: -156.977
Base-Backbone interact. energy: -0.379
local terms energy: -162.164047
where:
bonds (distance) C4'-P energy: -30.764
bonds (distance) P-C4' energy: -30.488
flat angles C4'-P-C4' energy: -31.784
flat angles P-C4'-P energy: -21.228
tors. eta vs tors. theta energy: -47.900
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 87
Temperature: 1.000000
Total energy: -551.233207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.233207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.655438 (E_RNA)
where:
Base-Base interactions energy: -394.420
where: short stacking energy: -154.873
Base-Backbone interact. energy: -0.001
local terms energy: -157.233974
where:
bonds (distance) C4'-P energy: -28.730
bonds (distance) P-C4' energy: -28.759
flat angles C4'-P-C4' energy: -33.628
flat angles P-C4'-P energy: -19.560
tors. eta vs tors. theta energy: -46.557
Dist. restrs. and SS energy: 0.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 87
Temperature: 1.050000
Total energy: -551.264654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.264654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.420130 (E_RNA)
where:
Base-Base interactions energy: -392.185
where: short stacking energy: -154.930
Base-Backbone interact. energy: -0.005
local terms energy: -159.229843
where:
bonds (distance) C4'-P energy: -24.310
bonds (distance) P-C4' energy: -26.308
flat angles C4'-P-C4' energy: -33.667
flat angles P-C4'-P energy: -27.521
tors. eta vs tors. theta energy: -47.424
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 87
Temperature: 1.100000
Total energy: -529.291973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.291973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.649195 (E_RNA)
where:
Base-Base interactions energy: -379.717
where: short stacking energy: -145.871
Base-Backbone interact. energy: 0.045
local terms energy: -149.976614
where:
bonds (distance) C4'-P energy: -22.629
bonds (distance) P-C4' energy: -29.294
flat angles C4'-P-C4' energy: -26.577
flat angles P-C4'-P energy: -26.433
tors. eta vs tors. theta energy: -45.043
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 87
Temperature: 1.150000
Total energy: -519.266086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.266086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.554896 (E_RNA)
where:
Base-Base interactions energy: -367.439
where: short stacking energy: -144.351
Base-Backbone interact. energy: -0.531
local terms energy: -151.585181
where:
bonds (distance) C4'-P energy: -28.862
bonds (distance) P-C4' energy: -21.671
flat angles C4'-P-C4' energy: -31.373
flat angles P-C4'-P energy: -21.107
tors. eta vs tors. theta energy: -48.572
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 87
Temperature: 1.200000
Total energy: -515.838220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.838220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.477374 (E_RNA)
where:
Base-Base interactions energy: -360.654
where: short stacking energy: -149.484
Base-Backbone interact. energy: -0.003
local terms energy: -155.820462
where:
bonds (distance) C4'-P energy: -26.954
bonds (distance) P-C4' energy: -27.307
flat angles C4'-P-C4' energy: -28.910
flat angles P-C4'-P energy: -24.558
tors. eta vs tors. theta energy: -48.091
Dist. restrs. and SS energy: 0.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 87
Temperature: 1.250000
Total energy: -518.525918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.525918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.955646 (E_RNA)
where:
Base-Base interactions energy: -381.951
where: short stacking energy: -154.563
Base-Backbone interact. energy: -0.007
local terms energy: -136.997394
where:
bonds (distance) C4'-P energy: -16.785
bonds (distance) P-C4' energy: -19.855
flat angles C4'-P-C4' energy: -28.393
flat angles P-C4'-P energy: -21.900
tors. eta vs tors. theta energy: -50.064
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 87
Temperature: 1.300000
Total energy: -493.241623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.241623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.396054 (E_RNA)
where:
Base-Base interactions energy: -357.294
where: short stacking energy: -143.139
Base-Backbone interact. energy: -0.012
local terms energy: -136.950727
where:
bonds (distance) C4'-P energy: -25.341
bonds (distance) P-C4' energy: -19.313
flat angles C4'-P-C4' energy: -29.229
flat angles P-C4'-P energy: -21.532
tors. eta vs tors. theta energy: -41.536
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.861 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 87
Temperature: 1.350000
Total energy: -425.313646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.313646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.102268 (E_RNA)
where:
Base-Base interactions energy: -311.046
where: short stacking energy: -109.954
Base-Backbone interact. energy: 2.291
local terms energy: -117.347683
where:
bonds (distance) C4'-P energy: -16.554
bonds (distance) P-C4' energy: -26.414
flat angles C4'-P-C4' energy: -30.346
flat angles P-C4'-P energy: -11.876
tors. eta vs tors. theta energy: -32.158
Dist. restrs. and SS energy: 0.789 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 88
Temperature: 0.900000
Total energy: -563.004494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.004494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.154116 (E_RNA)
where:
Base-Base interactions energy: -399.287
where: short stacking energy: -161.584
Base-Backbone interact. energy: -0.126
local terms energy: -163.741312
where:
bonds (distance) C4'-P energy: -29.233
bonds (distance) P-C4' energy: -30.959
flat angles C4'-P-C4' energy: -32.346
flat angles P-C4'-P energy: -21.027
tors. eta vs tors. theta energy: -50.176
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 88
Temperature: 0.950000
Total energy: -568.605630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.605630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.805826 (E_RNA)
where:
Base-Base interactions energy: -404.240
where: short stacking energy: -162.779
Base-Backbone interact. energy: -0.004
local terms energy: -164.561792
where:
bonds (distance) C4'-P energy: -30.412
bonds (distance) P-C4' energy: -29.056
flat angles C4'-P-C4' energy: -32.369
flat angles P-C4'-P energy: -24.662
tors. eta vs tors. theta energy: -48.062
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 88
Temperature: 1.000000
Total energy: -556.127277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.127277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.740555 (E_RNA)
where:
Base-Base interactions energy: -391.495
where: short stacking energy: -154.907
Base-Backbone interact. energy: -0.002
local terms energy: -165.243426
where:
bonds (distance) C4'-P energy: -32.250
bonds (distance) P-C4' energy: -27.980
flat angles C4'-P-C4' energy: -33.954
flat angles P-C4'-P energy: -23.116
tors. eta vs tors. theta energy: -47.944
Dist. restrs. and SS energy: 0.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 88
Temperature: 1.050000
Total energy: -547.834889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.834889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.259654 (E_RNA)
where:
Base-Base interactions energy: -394.520
where: short stacking energy: -154.193
Base-Backbone interact. energy: -0.004
local terms energy: -153.735388
where:
bonds (distance) C4'-P energy: -29.199
bonds (distance) P-C4' energy: -31.188
flat angles C4'-P-C4' energy: -24.922
flat angles P-C4'-P energy: -21.631
tors. eta vs tors. theta energy: -46.796
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 88
Temperature: 1.100000
Total energy: -537.922587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.922587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.284577 (E_RNA)
where:
Base-Base interactions energy: -380.823
where: short stacking energy: -146.304
Base-Backbone interact. energy: -0.001
local terms energy: -157.460871
where:
bonds (distance) C4'-P energy: -27.671
bonds (distance) P-C4' energy: -27.733
flat angles C4'-P-C4' energy: -33.377
flat angles P-C4'-P energy: -19.105
tors. eta vs tors. theta energy: -49.575
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 88
Temperature: 1.150000
Total energy: -521.703828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.703828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.008491 (E_RNA)
where:
Base-Base interactions energy: -371.046
where: short stacking energy: -144.380
Base-Backbone interact. energy: -0.013
local terms energy: -151.013550
where:
bonds (distance) C4'-P energy: -22.569
bonds (distance) P-C4' energy: -28.079
flat angles C4'-P-C4' energy: -31.490
flat angles P-C4'-P energy: -22.677
tors. eta vs tors. theta energy: -46.198
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 88
Temperature: 1.200000
Total energy: -526.815047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.815047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.112057 (E_RNA)
where:
Base-Base interactions energy: -380.998
where: short stacking energy: -145.607
Base-Backbone interact. energy: -0.011
local terms energy: -146.102274
where:
bonds (distance) C4'-P energy: -20.611
bonds (distance) P-C4' energy: -28.099
flat angles C4'-P-C4' energy: -31.700
flat angles P-C4'-P energy: -22.092
tors. eta vs tors. theta energy: -43.600
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 88
Temperature: 1.250000
Total energy: -519.587591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.587591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.520897 (E_RNA)
where:
Base-Base interactions energy: -374.343
where: short stacking energy: -149.990
Base-Backbone interact. energy: -0.289
local terms energy: -145.888293
where:
bonds (distance) C4'-P energy: -27.613
bonds (distance) P-C4' energy: -15.842
flat angles C4'-P-C4' energy: -30.817
flat angles P-C4'-P energy: -24.114
tors. eta vs tors. theta energy: -47.502
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: 9, replica: 5
=====================================
Write number: 88
Temperature: 1.300000
Total energy: -453.487297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.487297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.135668 (E_RNA)
where:
Base-Base interactions energy: -332.763
where: short stacking energy: -121.177
Base-Backbone interact. energy: 0.647
local terms energy: -122.019160
where:
bonds (distance) C4'-P energy: -20.865
bonds (distance) P-C4' energy: -23.771
flat angles C4'-P-C4' energy: -27.558
flat angles P-C4'-P energy: -16.770
tors. eta vs tors. theta energy: -33.055
Dist. restrs. and SS energy: 0.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 88
Temperature: 1.350000
Total energy: -494.200669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.200669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.662155 (E_RNA)
where:
Base-Base interactions energy: -352.674
where: short stacking energy: -134.958
Base-Backbone interact. energy: -0.024
local terms energy: -141.964438
where:
bonds (distance) C4'-P energy: -16.113
bonds (distance) P-C4' energy: -27.104
flat angles C4'-P-C4' energy: -30.689
flat angles P-C4'-P energy: -23.683
tors. eta vs tors. theta energy: -44.374
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 89
Temperature: 0.900000
Total energy: -563.883338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.883338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.970535 (E_RNA)
where:
Base-Base interactions energy: -401.511
where: short stacking energy: -156.688
Base-Backbone interact. energy: -0.042
local terms energy: -162.416896
where:
bonds (distance) C4'-P energy: -30.209
bonds (distance) P-C4' energy: -32.684
flat angles C4'-P-C4' energy: -27.694
flat angles P-C4'-P energy: -20.019
tors. eta vs tors. theta energy: -51.811
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 89
Temperature: 0.950000
Total energy: -561.126812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.126812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.497307 (E_RNA)
where:
Base-Base interactions energy: -401.848
where: short stacking energy: -155.503
Base-Backbone interact. energy: -0.014
local terms energy: -159.635286
where:
bonds (distance) C4'-P energy: -29.755
bonds (distance) P-C4' energy: -24.506
flat angles C4'-P-C4' energy: -32.968
flat angles P-C4'-P energy: -22.582
tors. eta vs tors. theta energy: -49.824
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 89
Temperature: 1.000000
Total energy: -547.896326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.896326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.964260 (E_RNA)
where:
Base-Base interactions energy: -389.488
where: short stacking energy: -155.912
Base-Backbone interact. energy: -0.002
local terms energy: -158.474462
where:
bonds (distance) C4'-P energy: -23.560
bonds (distance) P-C4' energy: -24.077
flat angles C4'-P-C4' energy: -33.077
flat angles P-C4'-P energy: -26.254
tors. eta vs tors. theta energy: -51.506
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 89
Temperature: 1.050000
Total energy: -544.212112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.212112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.409862 (E_RNA)
where:
Base-Base interactions energy: -393.978
where: short stacking energy: -155.252
Base-Backbone interact. energy: -0.001
local terms energy: -150.687703
where:
bonds (distance) C4'-P energy: -28.740
bonds (distance) P-C4' energy: -21.479
flat angles C4'-P-C4' energy: -31.271
flat angles P-C4'-P energy: -21.405
tors. eta vs tors. theta energy: -47.793
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 89
Temperature: 1.100000
Total energy: -544.199688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.199688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.676619 (E_RNA)
where:
Base-Base interactions energy: -383.994
where: short stacking energy: -154.893
Base-Backbone interact. energy: -0.001
local terms energy: -160.681703
where:
bonds (distance) C4'-P energy: -22.978
bonds (distance) P-C4' energy: -25.692
flat angles C4'-P-C4' energy: -36.112
flat angles P-C4'-P energy: -25.468
tors. eta vs tors. theta energy: -50.431
Dist. restrs. and SS energy: 0.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 89
Temperature: 1.150000
Total energy: -519.876921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.876921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.211935 (E_RNA)
where:
Base-Base interactions energy: -377.052
where: short stacking energy: -143.931
Base-Backbone interact. energy: -0.046
local terms energy: -143.114089
where:
bonds (distance) C4'-P energy: -21.621
bonds (distance) P-C4' energy: -24.798
flat angles C4'-P-C4' energy: -30.490
flat angles P-C4'-P energy: -19.698
tors. eta vs tors. theta energy: -46.507
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 89
Temperature: 1.200000
Total energy: -510.353513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.353513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.809719 (E_RNA)
where:
Base-Base interactions energy: -370.991
where: short stacking energy: -144.010
Base-Backbone interact. energy: -0.005
local terms energy: -140.089139
where:
bonds (distance) C4'-P energy: -27.942
bonds (distance) P-C4' energy: -22.247
flat angles C4'-P-C4' energy: -26.542
flat angles P-C4'-P energy: -15.970
tors. eta vs tors. theta energy: -47.388
Dist. restrs. and SS energy: 0.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 89
Temperature: 1.250000
Total energy: -514.775493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.775493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.103171 (E_RNA)
where:
Base-Base interactions energy: -372.728
where: short stacking energy: -145.663
Base-Backbone interact. energy: -0.001
local terms energy: -142.374575
where:
bonds (distance) C4'-P energy: -20.327
bonds (distance) P-C4' energy: -28.250
flat angles C4'-P-C4' energy: -28.845
flat angles P-C4'-P energy: -20.703
tors. eta vs tors. theta energy: -44.250
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 89
Temperature: 1.300000
Total energy: -446.873575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.873575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.425454 (E_RNA)
where:
Base-Base interactions energy: -328.282
where: short stacking energy: -113.183
Base-Backbone interact. energy: 3.619
local terms energy: -123.762867
where:
bonds (distance) C4'-P energy: -22.382
bonds (distance) P-C4' energy: -22.675
flat angles C4'-P-C4' energy: -27.296
flat angles P-C4'-P energy: -15.470
tors. eta vs tors. theta energy: -35.940
Dist. restrs. and SS energy: 1.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 89
Temperature: 1.350000
Total energy: -483.334703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.334703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.882428 (E_RNA)
where:
Base-Base interactions energy: -353.273
where: short stacking energy: -134.293
Base-Backbone interact. energy: -0.080
local terms energy: -130.529471
where:
bonds (distance) C4'-P energy: -21.643
bonds (distance) P-C4' energy: -23.295
flat angles C4'-P-C4' energy: -24.266
flat angles P-C4'-P energy: -22.027
tors. eta vs tors. theta energy: -39.298
Dist. restrs. and SS energy: 0.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 90
Temperature: 0.900000
Total energy: -572.427290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.427290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.796291 (E_RNA)
where:
Base-Base interactions energy: -403.842
where: short stacking energy: -162.902
Base-Backbone interact. energy: -0.003
local terms energy: -168.951580
where:
bonds (distance) C4'-P energy: -30.653
bonds (distance) P-C4' energy: -31.365
flat angles C4'-P-C4' energy: -30.359
flat angles P-C4'-P energy: -26.941
tors. eta vs tors. theta energy: -49.633
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 90
Temperature: 0.950000
Total energy: -558.606747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.606747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.061057 (E_RNA)
where:
Base-Base interactions energy: -391.948
where: short stacking energy: -155.368
Base-Backbone interact. energy: -0.001
local terms energy: -167.112174
where:
bonds (distance) C4'-P energy: -28.968
bonds (distance) P-C4' energy: -29.899
flat angles C4'-P-C4' energy: -35.029
flat angles P-C4'-P energy: -26.612
tors. eta vs tors. theta energy: -46.604
Dist. restrs. and SS energy: 0.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 90
Temperature: 1.000000
Total energy: -542.142501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.142501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.510789 (E_RNA)
where:
Base-Base interactions energy: -389.560
where: short stacking energy: -151.459
Base-Backbone interact. energy: -0.786
local terms energy: -152.164669
where:
bonds (distance) C4'-P energy: -28.884
bonds (distance) P-C4' energy: -26.752
flat angles C4'-P-C4' energy: -28.371
flat angles P-C4'-P energy: -18.962
tors. eta vs tors. theta energy: -49.195
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: 9
=====================================
Write number: 90
Temperature: 1.050000
Total energy: -536.867921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.867921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.061474 (E_RNA)
where:
Base-Base interactions energy: -385.274
where: short stacking energy: -148.053
Base-Backbone interact. energy: -0.548
local terms energy: -151.239466
where:
bonds (distance) C4'-P energy: -25.540
bonds (distance) P-C4' energy: -30.033
flat angles C4'-P-C4' energy: -32.384
flat angles P-C4'-P energy: -15.164
tors. eta vs tors. theta energy: -48.119
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 90
Temperature: 1.100000
Total energy: -532.979654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.979654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.578940 (E_RNA)
where:
Base-Base interactions energy: -386.769
where: short stacking energy: -153.796
Base-Backbone interact. energy: -0.014
local terms energy: -146.796279
where:
bonds (distance) C4'-P energy: -21.598
bonds (distance) P-C4' energy: -28.781
flat angles C4'-P-C4' energy: -29.285
flat angles P-C4'-P energy: -22.365
tors. eta vs tors. theta energy: -44.767
Dist. restrs. and SS energy: 0.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 90
Temperature: 1.150000
Total energy: -524.628245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.628245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.416268 (E_RNA)
where:
Base-Base interactions energy: -379.320
where: short stacking energy: -149.662
Base-Backbone interact. energy: -0.036
local terms energy: -146.060063
where:
bonds (distance) C4'-P energy: -24.761
bonds (distance) P-C4' energy: -27.739
flat angles C4'-P-C4' energy: -28.247
flat angles P-C4'-P energy: -16.895
tors. eta vs tors. theta energy: -48.418
Dist. restrs. and SS energy: 0.788 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 90
Temperature: 1.200000
Total energy: -527.415506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.415506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.685993 (E_RNA)
where:
Base-Base interactions energy: -365.762
where: short stacking energy: -139.666
Base-Backbone interact. energy: 0.136
local terms energy: -162.059669
where:
bonds (distance) C4'-P energy: -26.312
bonds (distance) P-C4' energy: -33.753
flat angles C4'-P-C4' energy: -28.948
flat angles P-C4'-P energy: -25.770
tors. eta vs tors. theta energy: -47.276
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 90
Temperature: 1.250000
Total energy: -521.133344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.133344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.500316 (E_RNA)
where:
Base-Base interactions energy: -387.522
where: short stacking energy: -150.467
Base-Backbone interact. energy: -0.049
local terms energy: -136.578631
where:
bonds (distance) C4'-P energy: -19.977
bonds (distance) P-C4' energy: -16.919
flat angles C4'-P-C4' energy: -31.165
flat angles P-C4'-P energy: -23.222
tors. eta vs tors. theta energy: -45.296
Dist. restrs. and SS energy: 0.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.649 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 90
Temperature: 1.300000
Total energy: -487.138758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.138758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.563102 (E_RNA)
where:
Base-Base interactions energy: -356.121
where: short stacking energy: -134.173
Base-Backbone interact. energy: -0.258
local terms energy: -131.184283
where:
bonds (distance) C4'-P energy: -26.840
bonds (distance) P-C4' energy: -17.957
flat angles C4'-P-C4' energy: -27.399
flat angles P-C4'-P energy: -17.094
tors. eta vs tors. theta energy: -41.895
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 90
Temperature: 1.350000
Total energy: -435.718416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.718416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.698490 (E_RNA)
where:
Base-Base interactions energy: -315.170
where: short stacking energy: -115.925
Base-Backbone interact. energy: -0.269
local terms energy: -124.259640
where:
bonds (distance) C4'-P energy: -18.414
bonds (distance) P-C4' energy: -29.667
flat angles C4'-P-C4' energy: -25.754
flat angles P-C4'-P energy: -15.746
tors. eta vs tors. theta energy: -34.680
Dist. restrs. and SS energy: 3.980 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 91
Temperature: 0.900000
Total energy: -559.571210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.571210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.031946 (E_RNA)
where:
Base-Base interactions energy: -393.480
where: short stacking energy: -158.668
Base-Backbone interact. energy: -0.002
local terms energy: -166.549638
where:
bonds (distance) C4'-P energy: -25.468
bonds (distance) P-C4' energy: -32.038
flat angles C4'-P-C4' energy: -33.409
flat angles P-C4'-P energy: -25.860
tors. eta vs tors. theta energy: -49.774
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 91
Temperature: 0.950000
Total energy: -569.303519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.303519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.354570 (E_RNA)
where:
Base-Base interactions energy: -403.603
where: short stacking energy: -157.239
Base-Backbone interact. energy: -0.001
local terms energy: -165.751128
where:
bonds (distance) C4'-P energy: -31.458
bonds (distance) P-C4' energy: -23.919
flat angles C4'-P-C4' energy: -31.704
flat angles P-C4'-P energy: -28.119
tors. eta vs tors. theta energy: -50.551
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 91
Temperature: 1.000000
Total energy: -550.468835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.468835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.810806 (E_RNA)
where:
Base-Base interactions energy: -398.911
where: short stacking energy: -156.097
Base-Backbone interact. energy: -0.158
local terms energy: -151.741837
where:
bonds (distance) C4'-P energy: -28.542
bonds (distance) P-C4' energy: -23.821
flat angles C4'-P-C4' energy: -30.735
flat angles P-C4'-P energy: -20.265
tors. eta vs tors. theta energy: -48.379
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 91
Temperature: 1.050000
Total energy: -540.475073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.475073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.786627 (E_RNA)
where:
Base-Base interactions energy: -390.012
where: short stacking energy: -150.187
Base-Backbone interact. energy: -0.240
local terms energy: -150.534846
where:
bonds (distance) C4'-P energy: -27.024
bonds (distance) P-C4' energy: -22.958
flat angles C4'-P-C4' energy: -27.340
flat angles P-C4'-P energy: -24.735
tors. eta vs tors. theta energy: -48.477
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 91
Temperature: 1.100000
Total energy: -523.401770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.401770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.944372 (E_RNA)
where:
Base-Base interactions energy: -387.356
where: short stacking energy: -150.138
Base-Backbone interact. energy: -0.018
local terms energy: -136.570758
where:
bonds (distance) C4'-P energy: -22.166
bonds (distance) P-C4' energy: -17.439
flat angles C4'-P-C4' energy: -26.612
flat angles P-C4'-P energy: -21.057
tors. eta vs tors. theta energy: -49.296
Dist. restrs. and SS energy: 0.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 91
Temperature: 1.150000
Total energy: -539.715289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.715289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.742919 (E_RNA)
where:
Base-Base interactions energy: -388.448
where: short stacking energy: -152.417
Base-Backbone interact. energy: -0.005
local terms energy: -151.290511
where:
bonds (distance) C4'-P energy: -29.183
bonds (distance) P-C4' energy: -23.874
flat angles C4'-P-C4' energy: -31.687
flat angles P-C4'-P energy: -19.937
tors. eta vs tors. theta energy: -46.609
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: 7, replica: 1
=====================================
Write number: 91
Temperature: 1.200000
Total energy: -525.828765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.828765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.126465 (E_RNA)
where:
Base-Base interactions energy: -380.892
where: short stacking energy: -153.247
Base-Backbone interact. energy: 0.166
local terms energy: -145.765880
where:
bonds (distance) C4'-P energy: -17.757
bonds (distance) P-C4' energy: -24.521
flat angles C4'-P-C4' energy: -32.756
flat angles P-C4'-P energy: -25.342
tors. eta vs tors. theta energy: -45.389
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 91
Temperature: 1.250000
Total energy: -507.066118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.066118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.772210 (E_RNA)
where:
Base-Base interactions energy: -366.251
where: short stacking energy: -147.925
Base-Backbone interact. energy: -0.004
local terms energy: -141.517955
where:
bonds (distance) C4'-P energy: -24.924
bonds (distance) P-C4' energy: -24.853
flat angles C4'-P-C4' energy: -25.293
flat angles P-C4'-P energy: -21.587
tors. eta vs tors. theta energy: -44.861
Dist. restrs. and SS energy: 0.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 91
Temperature: 1.300000
Total energy: -511.810804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.810804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.350516 (E_RNA)
where:
Base-Base interactions energy: -372.586
where: short stacking energy: -144.242
Base-Backbone interact. energy: -0.018
local terms energy: -139.745739
where:
bonds (distance) C4'-P energy: -21.200
bonds (distance) P-C4' energy: -22.364
flat angles C4'-P-C4' energy: -26.842
flat angles P-C4'-P energy: -20.824
tors. eta vs tors. theta energy: -48.515
Dist. restrs. and SS energy: 0.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 91
Temperature: 1.350000
Total energy: -428.797296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.797296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.666116 (E_RNA)
where:
Base-Base interactions energy: -315.914
where: short stacking energy: -114.831
Base-Backbone interact. energy: -1.296
local terms energy: -112.455646
where:
bonds (distance) C4'-P energy: -22.947
bonds (distance) P-C4' energy: -13.826
flat angles C4'-P-C4' energy: -24.320
flat angles P-C4'-P energy: -18.058
tors. eta vs tors. theta energy: -33.305
Dist. restrs. and SS energy: 0.869 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 92
Temperature: 0.900000
Total energy: -568.318324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.318324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.687297 (E_RNA)
where:
Base-Base interactions energy: -401.492
where: short stacking energy: -163.124
Base-Backbone interact. energy: -0.004
local terms energy: -167.191026
where:
bonds (distance) C4'-P energy: -26.955
bonds (distance) P-C4' energy: -31.316
flat angles C4'-P-C4' energy: -33.602
flat angles P-C4'-P energy: -24.191
tors. eta vs tors. theta energy: -51.127
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 92
Temperature: 0.950000
Total energy: -555.248855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.248855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.609152 (E_RNA)
where:
Base-Base interactions energy: -392.406
where: short stacking energy: -157.251
Base-Backbone interact. energy: -0.000
local terms energy: -163.445319
where:
bonds (distance) C4'-P energy: -28.083
bonds (distance) P-C4' energy: -26.881
flat angles C4'-P-C4' energy: -34.205
flat angles P-C4'-P energy: -26.455
tors. eta vs tors. theta energy: -47.822
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 92
Temperature: 1.000000
Total energy: -551.427843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.427843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.744287 (E_RNA)
where:
Base-Base interactions energy: -396.580
where: short stacking energy: -154.045
Base-Backbone interact. energy: -0.005
local terms energy: -155.159219
where:
bonds (distance) C4'-P energy: -27.833
bonds (distance) P-C4' energy: -29.064
flat angles C4'-P-C4' energy: -32.768
flat angles P-C4'-P energy: -19.392
tors. eta vs tors. theta energy: -46.103
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 92
Temperature: 1.050000
Total energy: -546.182870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.182870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.468615 (E_RNA)
where:
Base-Base interactions energy: -387.464
where: short stacking energy: -155.123
Base-Backbone interact. energy: -0.126
local terms energy: -159.687811
where:
bonds (distance) C4'-P energy: -28.396
bonds (distance) P-C4' energy: -27.350
flat angles C4'-P-C4' energy: -30.238
flat angles P-C4'-P energy: -25.966
tors. eta vs tors. theta energy: -47.738
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.809 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 92
Temperature: 1.100000
Total energy: -531.700256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.700256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.101509 (E_RNA)
where:
Base-Base interactions energy: -379.803
where: short stacking energy: -151.836
Base-Backbone interact. energy: -0.001
local terms energy: -152.296702
where:
bonds (distance) C4'-P energy: -24.871
bonds (distance) P-C4' energy: -25.433
flat angles C4'-P-C4' energy: -31.938
flat angles P-C4'-P energy: -23.176
tors. eta vs tors. theta energy: -46.879
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 92
Temperature: 1.150000
Total energy: -521.183598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.183598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.472139 (E_RNA)
where:
Base-Base interactions energy: -383.516
where: short stacking energy: -148.794
Base-Backbone interact. energy: -0.045
local terms energy: -137.911768
where:
bonds (distance) C4'-P energy: -26.501
bonds (distance) P-C4' energy: -16.798
flat angles C4'-P-C4' energy: -30.515
flat angles P-C4'-P energy: -20.961
tors. eta vs tors. theta energy: -43.137
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 92
Temperature: 1.200000
Total energy: -502.365736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.365736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.844577 (E_RNA)
where:
Base-Base interactions energy: -369.082
where: short stacking energy: -140.114
Base-Backbone interact. energy: -0.010
local terms energy: -133.752787
where:
bonds (distance) C4'-P energy: -22.439
bonds (distance) P-C4' energy: -21.698
flat angles C4'-P-C4' energy: -24.704
flat angles P-C4'-P energy: -18.738
tors. eta vs tors. theta energy: -46.175
Dist. restrs. and SS energy: 0.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 92
Temperature: 1.250000
Total energy: -518.223781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.223781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.344561 (E_RNA)
where:
Base-Base interactions energy: -379.803
where: short stacking energy: -147.894
Base-Backbone interact. energy: -0.613
local terms energy: -137.928841
where:
bonds (distance) C4'-P energy: -17.785
bonds (distance) P-C4' energy: -19.350
flat angles C4'-P-C4' energy: -30.650
flat angles P-C4'-P energy: -25.675
tors. eta vs tors. theta energy: -44.469
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 92
Temperature: 1.300000
Total energy: -505.431562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.431562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.824104 (E_RNA)
where:
Base-Base interactions energy: -376.878
where: short stacking energy: -145.794
Base-Backbone interact. energy: -0.595
local terms energy: -129.171488
where:
bonds (distance) C4'-P energy: -17.663
bonds (distance) P-C4' energy: -15.274
flat angles C4'-P-C4' energy: -30.967
flat angles P-C4'-P energy: -21.511
tors. eta vs tors. theta energy: -43.756
Dist. restrs. and SS energy: 0.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.821 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 92
Temperature: 1.350000
Total energy: -427.891990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.891990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.207846 (E_RNA)
where:
Base-Base interactions energy: -314.271
where: short stacking energy: -112.298
Base-Backbone interact. energy: 6.700
local terms energy: -124.637222
where:
bonds (distance) C4'-P energy: -22.149
bonds (distance) P-C4' energy: -23.947
flat angles C4'-P-C4' energy: -23.394
flat angles P-C4'-P energy: -19.365
tors. eta vs tors. theta energy: -35.783
Dist. restrs. and SS energy: 4.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 93
Temperature: 0.900000
Total energy: -561.399473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.399473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.494513 (E_RNA)
where:
Base-Base interactions energy: -392.431
where: short stacking energy: -149.776
Base-Backbone interact. energy: -0.001
local terms energy: -169.062045
where:
bonds (distance) C4'-P energy: -32.580
bonds (distance) P-C4' energy: -27.469
flat angles C4'-P-C4' energy: -33.577
flat angles P-C4'-P energy: -26.468
tors. eta vs tors. theta energy: -48.968
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 93
Temperature: 0.950000
Total energy: -558.548880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.548880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.599253 (E_RNA)
where:
Base-Base interactions energy: -401.178
where: short stacking energy: -160.411
Base-Backbone interact. energy: -0.005
local terms energy: -157.416068
where:
bonds (distance) C4'-P energy: -24.376
bonds (distance) P-C4' energy: -25.958
flat angles C4'-P-C4' energy: -31.739
flat angles P-C4'-P energy: -25.022
tors. eta vs tors. theta energy: -50.321
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 93
Temperature: 1.000000
Total energy: -557.617726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.617726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.983198 (E_RNA)
where:
Base-Base interactions energy: -395.452
where: short stacking energy: -159.180
Base-Backbone interact. energy: -0.004
local terms energy: -162.527232
where:
bonds (distance) C4'-P energy: -22.990
bonds (distance) P-C4' energy: -33.885
flat angles C4'-P-C4' energy: -31.168
flat angles P-C4'-P energy: -24.791
tors. eta vs tors. theta energy: -49.693
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 93
Temperature: 1.050000
Total energy: -549.946499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.946499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.423000 (E_RNA)
where:
Base-Base interactions energy: -397.711
where: short stacking energy: -158.854
Base-Backbone interact. energy: -0.008
local terms energy: -152.703672
where:
bonds (distance) C4'-P energy: -26.981
bonds (distance) P-C4' energy: -21.381
flat angles C4'-P-C4' energy: -30.892
flat angles P-C4'-P energy: -24.741
tors. eta vs tors. theta energy: -48.709
Dist. restrs. and SS energy: 0.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 93
Temperature: 1.100000
Total energy: -536.775403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.775403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.294701 (E_RNA)
where:
Base-Base interactions energy: -383.303
where: short stacking energy: -153.518
Base-Backbone interact. energy: -0.291
local terms energy: -154.510373
where:
bonds (distance) C4'-P energy: -25.648
bonds (distance) P-C4' energy: -24.502
flat angles C4'-P-C4' energy: -31.773
flat angles P-C4'-P energy: -25.792
tors. eta vs tors. theta energy: -46.795
Dist. restrs. and SS energy: 0.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.810 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 93
Temperature: 1.150000
Total energy: -533.788027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.788027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.106420 (E_RNA)
where:
Base-Base interactions energy: -381.622
where: short stacking energy: -146.662
Base-Backbone interact. energy: -0.000
local terms energy: -152.484149
where:
bonds (distance) C4'-P energy: -25.464
bonds (distance) P-C4' energy: -27.442
flat angles C4'-P-C4' energy: -28.246
flat angles P-C4'-P energy: -25.212
tors. eta vs tors. theta energy: -46.121
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 93
Temperature: 1.200000
Total energy: -517.562379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.562379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.811893 (E_RNA)
where:
Base-Base interactions energy: -370.533
where: short stacking energy: -141.025
Base-Backbone interact. energy: -0.089
local terms energy: -147.189618
where:
bonds (distance) C4'-P energy: -22.605
bonds (distance) P-C4' energy: -32.491
flat angles C4'-P-C4' energy: -28.614
flat angles P-C4'-P energy: -20.415
tors. eta vs tors. theta energy: -43.065
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 93
Temperature: 1.250000
Total energy: -506.189143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.189143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.636279 (E_RNA)
where:
Base-Base interactions energy: -362.429
where: short stacking energy: -142.600
Base-Backbone interact. energy: -0.123
local terms energy: -144.084818
where:
bonds (distance) C4'-P energy: -23.709
bonds (distance) P-C4' energy: -23.453
flat angles C4'-P-C4' energy: -32.927
flat angles P-C4'-P energy: -18.992
tors. eta vs tors. theta energy: -45.003
Dist. restrs. and SS energy: 0.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 93
Temperature: 1.300000
Total energy: -503.445237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.445237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.217214 (E_RNA)
where:
Base-Base interactions energy: -368.439
where: short stacking energy: -148.809
Base-Backbone interact. energy: -0.320
local terms energy: -135.458757
where:
bonds (distance) C4'-P energy: -22.394
bonds (distance) P-C4' energy: -19.986
flat angles C4'-P-C4' energy: -28.802
flat angles P-C4'-P energy: -17.472
tors. eta vs tors. theta energy: -46.805
Dist. restrs. and SS energy: 0.772 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 93
Temperature: 1.350000
Total energy: -434.234646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.234646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.611466 (E_RNA)
where:
Base-Base interactions energy: -327.463
where: short stacking energy: -117.036
Base-Backbone interact. energy: 1.848
local terms energy: -110.996153
where:
bonds (distance) C4'-P energy: -18.459
bonds (distance) P-C4' energy: -16.891
flat angles C4'-P-C4' energy: -26.338
flat angles P-C4'-P energy: -16.509
tors. eta vs tors. theta energy: -32.799
Dist. restrs. and SS energy: 2.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 94
Temperature: 0.900000
Total energy: -566.860397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.860397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.246550 (E_RNA)
where:
Base-Base interactions energy: -399.426
where: short stacking energy: -154.419
Base-Backbone interact. energy: -0.001
local terms energy: -167.819745
where:
bonds (distance) C4'-P energy: -30.241
bonds (distance) P-C4' energy: -29.470
flat angles C4'-P-C4' energy: -32.428
flat angles P-C4'-P energy: -27.707
tors. eta vs tors. theta energy: -47.974
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 94
Temperature: 0.950000
Total energy: -563.077270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.077270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.248584 (E_RNA)
where:
Base-Base interactions energy: -401.814
where: short stacking energy: -164.740
Base-Backbone interact. energy: -0.000
local terms energy: -161.433804
where:
bonds (distance) C4'-P energy: -25.572
bonds (distance) P-C4' energy: -32.875
flat angles C4'-P-C4' energy: -32.378
flat angles P-C4'-P energy: -22.067
tors. eta vs tors. theta energy: -48.542
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 94
Temperature: 1.000000
Total energy: -542.013503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.013503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.154990 (E_RNA)
where:
Base-Base interactions energy: -391.526
where: short stacking energy: -160.676
Base-Backbone interact. energy: -0.031
local terms energy: -150.597775
where:
bonds (distance) C4'-P energy: -27.871
bonds (distance) P-C4' energy: -27.905
flat angles C4'-P-C4' energy: -28.444
flat angles P-C4'-P energy: -17.750
tors. eta vs tors. theta energy: -48.627
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 94
Temperature: 1.050000
Total energy: -546.462716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.462716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.642598 (E_RNA)
where:
Base-Base interactions energy: -382.080
where: short stacking energy: -151.508
Base-Backbone interact. energy: -0.002
local terms energy: -164.561278
where:
bonds (distance) C4'-P energy: -26.606
bonds (distance) P-C4' energy: -28.001
flat angles C4'-P-C4' energy: -33.485
flat angles P-C4'-P energy: -27.196
tors. eta vs tors. theta energy: -49.272
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 94
Temperature: 1.100000
Total energy: -532.887010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.887010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.377206 (E_RNA)
where:
Base-Base interactions energy: -374.520
where: short stacking energy: -146.978
Base-Backbone interact. energy: -0.287
local terms energy: -159.102012
where:
bonds (distance) C4'-P energy: -26.032
bonds (distance) P-C4' energy: -29.311
flat angles C4'-P-C4' energy: -31.167
flat angles P-C4'-P energy: -23.317
tors. eta vs tors. theta energy: -49.276
Dist. restrs. and SS energy: 0.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 94
Temperature: 1.150000
Total energy: -515.974598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.974598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.487299 (E_RNA)
where:
Base-Base interactions energy: -388.270
where: short stacking energy: -147.885
Base-Backbone interact. energy: -0.280
local terms energy: -127.936983
where:
bonds (distance) C4'-P energy: -20.939
bonds (distance) P-C4' energy: -13.804
flat angles C4'-P-C4' energy: -25.393
flat angles P-C4'-P energy: -23.437
tors. eta vs tors. theta energy: -44.364
Dist. restrs. and SS energy: 0.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 94
Temperature: 1.200000
Total energy: -517.840843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.840843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.128931 (E_RNA)
where:
Base-Base interactions energy: -378.580
where: short stacking energy: -146.340
Base-Backbone interact. energy: -0.238
local terms energy: -139.311587
where:
bonds (distance) C4'-P energy: -21.662
bonds (distance) P-C4' energy: -26.160
flat angles C4'-P-C4' energy: -30.498
flat angles P-C4'-P energy: -17.286
tors. eta vs tors. theta energy: -43.706
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 94
Temperature: 1.250000
Total energy: -502.009707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.009707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.617964 (E_RNA)
where:
Base-Base interactions energy: -372.199
where: short stacking energy: -143.520
Base-Backbone interact. energy: -0.003
local terms energy: -130.416274
where:
bonds (distance) C4'-P energy: -25.460
bonds (distance) P-C4' energy: -27.528
flat angles C4'-P-C4' energy: -23.327
flat angles P-C4'-P energy: -9.900
tors. eta vs tors. theta energy: -44.202
Dist. restrs. and SS energy: 0.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 94
Temperature: 1.300000
Total energy: -508.291655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.291655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.676754 (E_RNA)
where:
Base-Base interactions energy: -373.065
where: short stacking energy: -143.737
Base-Backbone interact. energy: -0.008
local terms energy: -135.604334
where:
bonds (distance) C4'-P energy: -20.968
bonds (distance) P-C4' energy: -25.193
flat angles C4'-P-C4' energy: -27.886
flat angles P-C4'-P energy: -19.166
tors. eta vs tors. theta energy: -42.392
Dist. restrs. and SS energy: 0.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 94
Temperature: 1.350000
Total energy: -441.870498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.870498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.173609 (E_RNA)
where:
Base-Base interactions energy: -317.364
where: short stacking energy: -116.064
Base-Backbone interact. energy: -0.018
local terms energy: -126.791791
where:
bonds (distance) C4'-P energy: -19.129
bonds (distance) P-C4' energy: -21.677
flat angles C4'-P-C4' energy: -28.530
flat angles P-C4'-P energy: -21.991
tors. eta vs tors. theta energy: -35.464
Dist. restrs. and SS energy: 2.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 95
Temperature: 0.900000
Total energy: -555.700523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.700523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.754615 (E_RNA)
where:
Base-Base interactions energy: -391.151
where: short stacking energy: -152.670
Base-Backbone interact. energy: -0.041
local terms energy: -164.562615
where:
bonds (distance) C4'-P energy: -27.738
bonds (distance) P-C4' energy: -31.534
flat angles C4'-P-C4' energy: -33.311
flat angles P-C4'-P energy: -24.065
tors. eta vs tors. theta energy: -47.915
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: 8
=====================================
Write number: 95
Temperature: 0.950000
Total energy: -557.876724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.876724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.190681 (E_RNA)
where:
Base-Base interactions energy: -403.983
where: short stacking energy: -160.069
Base-Backbone interact. energy: -0.002
local terms energy: -154.388239
where:
bonds (distance) C4'-P energy: -23.936
bonds (distance) P-C4' energy: -28.605
flat angles C4'-P-C4' energy: -30.950
flat angles P-C4'-P energy: -23.175
tors. eta vs tors. theta energy: -47.722
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 95
Temperature: 1.000000
Total energy: -556.671401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.671401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.815929 (E_RNA)
where:
Base-Base interactions energy: -399.720
where: short stacking energy: -161.198
Base-Backbone interact. energy: -0.027
local terms energy: -157.069522
where:
bonds (distance) C4'-P energy: -29.307
bonds (distance) P-C4' energy: -26.449
flat angles C4'-P-C4' energy: -28.298
flat angles P-C4'-P energy: -23.426
tors. eta vs tors. theta energy: -49.589
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 95
Temperature: 1.050000
Total energy: -535.054614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.054614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.226704 (E_RNA)
where:
Base-Base interactions energy: -387.401
where: short stacking energy: -147.361
Base-Backbone interact. energy: -0.155
local terms energy: -147.670501
where:
bonds (distance) C4'-P energy: -23.948
bonds (distance) P-C4' energy: -30.029
flat angles C4'-P-C4' energy: -30.054
flat angles P-C4'-P energy: -20.947
tors. eta vs tors. theta energy: -42.693
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 95
Temperature: 1.100000
Total energy: -525.202380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.202380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.695418 (E_RNA)
where:
Base-Base interactions energy: -384.936
where: short stacking energy: -154.832
Base-Backbone interact. energy: -0.174
local terms energy: -140.585404
where:
bonds (distance) C4'-P energy: -19.062
bonds (distance) P-C4' energy: -24.750
flat angles C4'-P-C4' energy: -28.282
flat angles P-C4'-P energy: -18.490
tors. eta vs tors. theta energy: -50.002
Dist. restrs. and SS energy: 0.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 95
Temperature: 1.150000
Total energy: -520.986755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.986755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.074344 (E_RNA)
where:
Base-Base interactions energy: -377.779
where: short stacking energy: -150.471
Base-Backbone interact. energy: -0.010
local terms energy: -143.285970
where:
bonds (distance) C4'-P energy: -22.087
bonds (distance) P-C4' energy: -25.518
flat angles C4'-P-C4' energy: -25.524
flat angles P-C4'-P energy: -21.739
tors. eta vs tors. theta energy: -48.418
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 95
Temperature: 1.200000
Total energy: -513.252480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.252480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.536105 (E_RNA)
where:
Base-Base interactions energy: -367.493
where: short stacking energy: -143.272
Base-Backbone interact. energy: -0.001
local terms energy: -146.042725
where:
bonds (distance) C4'-P energy: -22.384
bonds (distance) P-C4' energy: -25.761
flat angles C4'-P-C4' energy: -26.956
flat angles P-C4'-P energy: -26.380
tors. eta vs tors. theta energy: -44.562
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 95
Temperature: 1.250000
Total energy: -505.002625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.002625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.104358 (E_RNA)
where:
Base-Base interactions energy: -365.092
where: short stacking energy: -139.902
Base-Backbone interact. energy: -0.061
local terms energy: -139.951223
where:
bonds (distance) C4'-P energy: -24.865
bonds (distance) P-C4' energy: -19.606
flat angles C4'-P-C4' energy: -29.283
flat angles P-C4'-P energy: -21.302
tors. eta vs tors. theta energy: -44.895
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 95
Temperature: 1.300000
Total energy: -513.564411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.564411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.957906 (E_RNA)
where:
Base-Base interactions energy: -377.198
where: short stacking energy: -146.708
Base-Backbone interact. energy: -0.546
local terms energy: -137.353739
where:
bonds (distance) C4'-P energy: -17.735
bonds (distance) P-C4' energy: -21.645
flat angles C4'-P-C4' energy: -29.077
flat angles P-C4'-P energy: -22.074
tors. eta vs tors. theta energy: -46.823
Dist. restrs. and SS energy: 0.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.139 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 95
Temperature: 1.350000
Total energy: -434.826810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.826810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.737525 (E_RNA)
where:
Base-Base interactions energy: -313.189
where: short stacking energy: -110.165
Base-Backbone interact. energy: -0.149
local terms energy: -123.399224
where:
bonds (distance) C4'-P energy: -21.572
bonds (distance) P-C4' energy: -26.778
flat angles C4'-P-C4' energy: -23.995
flat angles P-C4'-P energy: -17.653
tors. eta vs tors. theta energy: -33.401
Dist. restrs. and SS energy: 1.911 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 96
Temperature: 0.900000
Total energy: -573.948081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.948081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.222815 (E_RNA)
where:
Base-Base interactions energy: -408.176
where: short stacking energy: -166.619
Base-Backbone interact. energy: -0.000
local terms energy: -166.047068
where:
bonds (distance) C4'-P energy: -29.044
bonds (distance) P-C4' energy: -28.246
flat angles C4'-P-C4' energy: -33.401
flat angles P-C4'-P energy: -26.314
tors. eta vs tors. theta energy: -49.042
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 96
Temperature: 0.950000
Total energy: -557.195538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.195538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.644001 (E_RNA)
where:
Base-Base interactions energy: -391.044
where: short stacking energy: -156.453
Base-Backbone interact. energy: -0.042
local terms energy: -166.557667
where:
bonds (distance) C4'-P energy: -30.240
bonds (distance) P-C4' energy: -28.866
flat angles C4'-P-C4' energy: -34.959
flat angles P-C4'-P energy: -24.300
tors. eta vs tors. theta energy: -48.193
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: 3, replica: 2
=====================================
Write number: 96
Temperature: 1.000000
Total energy: -551.043388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.043388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.820703 (E_RNA)
where:
Base-Base interactions energy: -390.765
where: short stacking energy: -154.290
Base-Backbone interact. energy: -0.000
local terms energy: -161.055264
where:
bonds (distance) C4'-P energy: -24.089
bonds (distance) P-C4' energy: -32.097
flat angles C4'-P-C4' energy: -32.368
flat angles P-C4'-P energy: -23.338
tors. eta vs tors. theta energy: -49.162
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: 4, replica: 10
=====================================
Write number: 96
Temperature: 1.050000
Total energy: -543.091921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.091921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.283955 (E_RNA)
where:
Base-Base interactions energy: -394.197
where: short stacking energy: -158.604
Base-Backbone interact. energy: -0.001
local terms energy: -149.086467
where:
bonds (distance) C4'-P energy: -19.572
bonds (distance) P-C4' energy: -22.144
flat angles C4'-P-C4' energy: -33.529
flat angles P-C4'-P energy: -22.988
tors. eta vs tors. theta energy: -50.853
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 96
Temperature: 1.100000
Total energy: -537.081188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.081188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.231554 (E_RNA)
where:
Base-Base interactions energy: -385.888
where: short stacking energy: -149.944
Base-Backbone interact. energy: -0.001
local terms energy: -151.388444
where:
bonds (distance) C4'-P energy: -24.056
bonds (distance) P-C4' energy: -26.926
flat angles C4'-P-C4' energy: -28.603
flat angles P-C4'-P energy: -24.782
tors. eta vs tors. theta energy: -47.022
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 96
Temperature: 1.150000
Total energy: -517.431969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.431969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.781623 (E_RNA)
where:
Base-Base interactions energy: -377.858
where: short stacking energy: -151.668
Base-Backbone interact. energy: -0.004
local terms energy: -139.919522
where:
bonds (distance) C4'-P energy: -26.528
bonds (distance) P-C4' energy: -22.632
flat angles C4'-P-C4' energy: -23.944
flat angles P-C4'-P energy: -20.245
tors. eta vs tors. theta energy: -46.570
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 96
Temperature: 1.200000
Total energy: -517.506283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.506283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.832003 (E_RNA)
where:
Base-Base interactions energy: -374.898
where: short stacking energy: -150.455
Base-Backbone interact. energy: -0.007
local terms energy: -142.927324
where:
bonds (distance) C4'-P energy: -21.399
bonds (distance) P-C4' energy: -21.642
flat angles C4'-P-C4' energy: -29.027
flat angles P-C4'-P energy: -23.199
tors. eta vs tors. theta energy: -47.660
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 96
Temperature: 1.250000
Total energy: -514.993795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.993795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.622479 (E_RNA)
where:
Base-Base interactions energy: -371.958
where: short stacking energy: -144.519
Base-Backbone interact. energy: -0.001
local terms energy: -143.663467
where:
bonds (distance) C4'-P energy: -16.812
bonds (distance) P-C4' energy: -25.590
flat angles C4'-P-C4' energy: -35.688
flat angles P-C4'-P energy: -20.183
tors. eta vs tors. theta energy: -45.391
Dist. restrs. and SS energy: 0.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 96
Temperature: 1.300000
Total energy: -496.355178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.355178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.677202 (E_RNA)
where:
Base-Base interactions energy: -361.891
where: short stacking energy: -140.410
Base-Backbone interact. energy: -0.020
local terms energy: -134.765551
where:
bonds (distance) C4'-P energy: -21.827
bonds (distance) P-C4' energy: -25.029
flat angles C4'-P-C4' energy: -28.882
flat angles P-C4'-P energy: -16.514
tors. eta vs tors. theta energy: -42.514
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 96
Temperature: 1.350000
Total energy: -416.436786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.436786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.359953 (E_RNA)
where:
Base-Base interactions energy: -299.388
where: short stacking energy: -113.562
Base-Backbone interact. energy: 0.797
local terms energy: -123.768454
where:
bonds (distance) C4'-P energy: -26.234
bonds (distance) P-C4' energy: -22.078
flat angles C4'-P-C4' energy: -22.903
flat angles P-C4'-P energy: -20.672
tors. eta vs tors. theta energy: -31.883
Dist. restrs. and SS energy: 5.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 97
Temperature: 0.900000
Total energy: -569.606571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.606571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.772479 (E_RNA)
where:
Base-Base interactions energy: -393.948
where: short stacking energy: -155.975
Base-Backbone interact. energy: -0.041
local terms energy: -175.783406
where:
bonds (distance) C4'-P energy: -32.255
bonds (distance) P-C4' energy: -33.729
flat angles C4'-P-C4' energy: -34.065
flat angles P-C4'-P energy: -25.698
tors. eta vs tors. theta energy: -50.036
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 97
Temperature: 0.950000
Total energy: -570.987127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.987127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.279482 (E_RNA)
where:
Base-Base interactions energy: -410.726
where: short stacking energy: -167.859
Base-Backbone interact. energy: -0.010
local terms energy: -160.543399
where:
bonds (distance) C4'-P energy: -25.286
bonds (distance) P-C4' energy: -29.319
flat angles C4'-P-C4' energy: -32.590
flat angles P-C4'-P energy: -25.959
tors. eta vs tors. theta energy: -47.389
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 97
Temperature: 1.000000
Total energy: -549.506333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.506333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.631383 (E_RNA)
where:
Base-Base interactions energy: -391.354
where: short stacking energy: -154.036
Base-Backbone interact. energy: -0.000
local terms energy: -158.277275
where:
bonds (distance) C4'-P energy: -24.753
bonds (distance) P-C4' energy: -26.996
flat angles C4'-P-C4' energy: -32.917
flat angles P-C4'-P energy: -22.365
tors. eta vs tors. theta energy: -51.247
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 97
Temperature: 1.050000
Total energy: -543.016704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.016704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.641114 (E_RNA)
where:
Base-Base interactions energy: -387.648
where: short stacking energy: -155.509
Base-Backbone interact. energy: -0.000
local terms energy: -156.212092
where:
bonds (distance) C4'-P energy: -28.450
bonds (distance) P-C4' energy: -28.893
flat angles C4'-P-C4' energy: -26.285
flat angles P-C4'-P energy: -21.998
tors. eta vs tors. theta energy: -50.586
Dist. restrs. and SS energy: 0.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 97
Temperature: 1.100000
Total energy: -530.256856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.256856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.641161 (E_RNA)
where:
Base-Base interactions energy: -375.493
where: short stacking energy: -145.777
Base-Backbone interact. energy: 1.198
local terms energy: -156.346510
where:
bonds (distance) C4'-P energy: -25.740
bonds (distance) P-C4' energy: -29.529
flat angles C4'-P-C4' energy: -30.252
flat angles P-C4'-P energy: -20.641
tors. eta vs tors. theta energy: -50.184
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 97
Temperature: 1.150000
Total energy: -519.887222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.887222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.165112 (E_RNA)
where:
Base-Base interactions energy: -376.851
where: short stacking energy: -150.967
Base-Backbone interact. energy: -0.689
local terms energy: -142.625480
where:
bonds (distance) C4'-P energy: -19.304
bonds (distance) P-C4' energy: -18.877
flat angles C4'-P-C4' energy: -34.261
flat angles P-C4'-P energy: -23.112
tors. eta vs tors. theta energy: -47.071
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 97
Temperature: 1.200000
Total energy: -521.214039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.214039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.460420 (E_RNA)
where:
Base-Base interactions energy: -385.296
where: short stacking energy: -154.068
Base-Backbone interact. energy: -0.028
local terms energy: -136.136497
where:
bonds (distance) C4'-P energy: -23.688
bonds (distance) P-C4' energy: -20.794
flat angles C4'-P-C4' energy: -26.472
flat angles P-C4'-P energy: -21.267
tors. eta vs tors. theta energy: -43.916
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 97
Temperature: 1.250000
Total energy: -519.140373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.140373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.555555 (E_RNA)
where:
Base-Base interactions energy: -376.539
where: short stacking energy: -150.321
Base-Backbone interact. energy: -0.014
local terms energy: -143.002495
where:
bonds (distance) C4'-P energy: -28.327
bonds (distance) P-C4' energy: -20.456
flat angles C4'-P-C4' energy: -30.185
flat angles P-C4'-P energy: -17.829
tors. eta vs tors. theta energy: -46.205
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 97
Temperature: 1.300000
Total energy: -513.153924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.153924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.823654 (E_RNA)
where:
Base-Base interactions energy: -372.046
where: short stacking energy: -139.946
Base-Backbone interact. energy: -0.001
local terms energy: -145.178610
where:
bonds (distance) C4'-P energy: -23.005
bonds (distance) P-C4' energy: -28.151
flat angles C4'-P-C4' energy: -29.342
flat angles P-C4'-P energy: -18.908
tors. eta vs tors. theta energy: -45.772
Dist. restrs. and SS energy: 0.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.401 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 97
Temperature: 1.350000
Total energy: -440.884414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.884414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.318289 (E_RNA)
where:
Base-Base interactions energy: -322.325
where: short stacking energy: -127.211
Base-Backbone interact. energy: -1.174
local terms energy: -120.819476
where:
bonds (distance) C4'-P energy: -15.581
bonds (distance) P-C4' energy: -19.382
flat angles C4'-P-C4' energy: -26.236
flat angles P-C4'-P energy: -21.616
tors. eta vs tors. theta energy: -38.005
Dist. restrs. and SS energy: 3.434 (S_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: 98
Temperature: 0.900000
Total energy: -560.943797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.943797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.176234 (E_RNA)
where:
Base-Base interactions energy: -405.424
where: short stacking energy: -159.741
Base-Backbone interact. energy: -0.001
local terms energy: -155.849416
where:
bonds (distance) C4'-P energy: -26.998
bonds (distance) P-C4' energy: -27.049
flat angles C4'-P-C4' energy: -29.540
flat angles P-C4'-P energy: -24.557
tors. eta vs tors. theta energy: -47.705
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 98
Temperature: 0.950000
Total energy: -546.514106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.514106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.730347 (E_RNA)
where:
Base-Base interactions energy: -391.640
where: short stacking energy: -153.841
Base-Backbone interact. energy: -0.045
local terms energy: -155.045773
where:
bonds (distance) C4'-P energy: -24.326
bonds (distance) P-C4' energy: -30.958
flat angles C4'-P-C4' energy: -29.842
flat angles P-C4'-P energy: -25.714
tors. eta vs tors. theta energy: -44.206
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 98
Temperature: 1.000000
Total energy: -552.644008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.644008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.080464 (E_RNA)
where:
Base-Base interactions energy: -393.936
where: short stacking energy: -158.095
Base-Backbone interact. energy: -0.105
local terms energy: -159.039705
where:
bonds (distance) C4'-P energy: -23.713
bonds (distance) P-C4' energy: -31.191
flat angles C4'-P-C4' energy: -32.058
flat angles P-C4'-P energy: -24.301
tors. eta vs tors. theta energy: -47.776
Dist. restrs. and SS energy: 0.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 98
Temperature: 1.050000
Total energy: -535.755186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.755186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.080568 (E_RNA)
where:
Base-Base interactions energy: -379.211
where: short stacking energy: -147.631
Base-Backbone interact. energy: -0.241
local terms energy: -156.629064
where:
bonds (distance) C4'-P energy: -27.036
bonds (distance) P-C4' energy: -29.674
flat angles C4'-P-C4' energy: -31.259
flat angles P-C4'-P energy: -22.771
tors. eta vs tors. theta energy: -45.888
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 98
Temperature: 1.100000
Total energy: -524.590016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.590016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.113586 (E_RNA)
where:
Base-Base interactions energy: -371.026
where: short stacking energy: -140.217
Base-Backbone interact. energy: -0.308
local terms energy: -154.346490
where:
bonds (distance) C4'-P energy: -28.172
bonds (distance) P-C4' energy: -29.351
flat angles C4'-P-C4' energy: -32.166
flat angles P-C4'-P energy: -16.307
tors. eta vs tors. theta energy: -48.351
Dist. restrs. and SS energy: 0.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 98
Temperature: 1.150000
Total energy: -532.641413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.641413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.000878 (E_RNA)
where:
Base-Base interactions energy: -380.775
where: short stacking energy: -147.245
Base-Backbone interact. energy: -0.003
local terms energy: -152.222350
where:
bonds (distance) C4'-P energy: -21.213
bonds (distance) P-C4' energy: -27.336
flat angles C4'-P-C4' energy: -33.371
flat angles P-C4'-P energy: -23.604
tors. eta vs tors. theta energy: -46.699
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 98
Temperature: 1.200000
Total energy: -513.291151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.291151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.686437 (E_RNA)
where:
Base-Base interactions energy: -367.648
where: short stacking energy: -141.777
Base-Backbone interact. energy: -0.002
local terms energy: -146.035734
where:
bonds (distance) C4'-P energy: -22.435
bonds (distance) P-C4' energy: -28.279
flat angles C4'-P-C4' energy: -29.553
flat angles P-C4'-P energy: -19.442
tors. eta vs tors. theta energy: -46.327
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 98
Temperature: 1.250000
Total energy: -513.413238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.413238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.168248 (E_RNA)
where:
Base-Base interactions energy: -373.350
where: short stacking energy: -148.498
Base-Backbone interact. energy: -0.005
local terms energy: -140.813086
where:
bonds (distance) C4'-P energy: -25.345
bonds (distance) P-C4' energy: -16.916
flat angles C4'-P-C4' energy: -30.710
flat angles P-C4'-P energy: -20.708
tors. eta vs tors. theta energy: -47.135
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: 9, replica: 5
=====================================
Write number: 98
Temperature: 1.300000
Total energy: -461.991659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.991659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.348888 (E_RNA)
where:
Base-Base interactions energy: -343.621
where: short stacking energy: -120.014
Base-Backbone interact. energy: -0.371
local terms energy: -119.357170
where:
bonds (distance) C4'-P energy: -22.405
bonds (distance) P-C4' energy: -26.320
flat angles C4'-P-C4' energy: -22.007
flat angles P-C4'-P energy: -12.214
tors. eta vs tors. theta energy: -36.411
Dist. restrs. and SS energy: 1.357 (S_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: 98
Temperature: 1.350000
Total energy: -487.300668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.300668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.194103 (E_RNA)
where:
Base-Base interactions energy: -351.355
where: short stacking energy: -132.015
Base-Backbone interact. energy: -0.109
local terms energy: -137.017027
where:
bonds (distance) C4'-P energy: -21.713
bonds (distance) P-C4' energy: -25.509
flat angles C4'-P-C4' energy: -24.809
flat angles P-C4'-P energy: -21.689
tors. eta vs tors. theta energy: -43.297
Dist. restrs. and SS energy: 0.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 99
Temperature: 0.900000
Total energy: -562.343328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.343328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.391852 (E_RNA)
where:
Base-Base interactions energy: -403.183
where: short stacking energy: -157.139
Base-Backbone interact. energy: -0.004
local terms energy: -159.204220
where:
bonds (distance) C4'-P energy: -30.096
bonds (distance) P-C4' energy: -23.796
flat angles C4'-P-C4' energy: -33.052
flat angles P-C4'-P energy: -22.390
tors. eta vs tors. theta energy: -49.870
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 99
Temperature: 0.950000
Total energy: -548.913813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.913813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.228077 (E_RNA)
where:
Base-Base interactions energy: -391.264
where: short stacking energy: -152.083
Base-Backbone interact. energy: -0.042
local terms energy: -158.017457
where:
bonds (distance) C4'-P energy: -21.204
bonds (distance) P-C4' energy: -29.820
flat angles C4'-P-C4' energy: -32.811
flat angles P-C4'-P energy: -25.917
tors. eta vs tors. theta energy: -48.265
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 99
Temperature: 1.000000
Total energy: -548.975124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.975124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.321595 (E_RNA)
where:
Base-Base interactions energy: -389.442
where: short stacking energy: -148.712
Base-Backbone interact. energy: -0.001
local terms energy: -163.152413
where:
bonds (distance) C4'-P energy: -30.772
bonds (distance) P-C4' energy: -26.754
flat angles C4'-P-C4' energy: -32.444
flat angles P-C4'-P energy: -25.107
tors. eta vs tors. theta energy: -48.075
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.273 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 99
Temperature: 1.050000
Total energy: -537.554523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.554523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.605690 (E_RNA)
where:
Base-Base interactions energy: -386.514
where: short stacking energy: -149.463
Base-Backbone interact. energy: -0.117
local terms energy: -150.975367
where:
bonds (distance) C4'-P energy: -27.419
bonds (distance) P-C4' energy: -29.537
flat angles C4'-P-C4' energy: -28.570
flat angles P-C4'-P energy: -19.405
tors. eta vs tors. theta energy: -46.045
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 99
Temperature: 1.100000
Total energy: -527.846698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.846698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.244238 (E_RNA)
where:
Base-Base interactions energy: -387.600
where: short stacking energy: -151.753
Base-Backbone interact. energy: -0.003
local terms energy: -140.640936
where:
bonds (distance) C4'-P energy: -21.989
bonds (distance) P-C4' energy: -25.444
flat angles C4'-P-C4' energy: -27.989
flat angles P-C4'-P energy: -20.017
tors. eta vs tors. theta energy: -45.203
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 99
Temperature: 1.150000
Total energy: -527.584432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.584432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.708845 (E_RNA)
where:
Base-Base interactions energy: -376.698
where: short stacking energy: -141.921
Base-Backbone interact. energy: -0.001
local terms energy: -151.009911
where:
bonds (distance) C4'-P energy: -22.419
bonds (distance) P-C4' energy: -26.179
flat angles C4'-P-C4' energy: -29.678
flat angles P-C4'-P energy: -24.343
tors. eta vs tors. theta energy: -48.391
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 99
Temperature: 1.200000
Total energy: -521.908941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.908941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.351159 (E_RNA)
where:
Base-Base interactions energy: -375.827
where: short stacking energy: -146.193
Base-Backbone interact. energy: -0.062
local terms energy: -146.462326
where:
bonds (distance) C4'-P energy: -19.855
bonds (distance) P-C4' energy: -29.656
flat angles C4'-P-C4' energy: -27.407
flat angles P-C4'-P energy: -24.608
tors. eta vs tors. theta energy: -44.937
Dist. restrs. and SS energy: 0.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 99
Temperature: 1.250000
Total energy: -511.597463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.597463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.789260 (E_RNA)
where:
Base-Base interactions energy: -370.740
where: short stacking energy: -147.440
Base-Backbone interact. energy: -0.944
local terms energy: -141.178471
where:
bonds (distance) C4'-P energy: -28.632
bonds (distance) P-C4' energy: -21.375
flat angles C4'-P-C4' energy: -30.401
flat angles P-C4'-P energy: -18.680
tors. eta vs tors. theta energy: -42.090
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.073 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 99
Temperature: 1.300000
Total energy: -442.609664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.609664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.246313 (E_RNA)
where:
Base-Base interactions energy: -334.197
where: short stacking energy: -119.373
Base-Backbone interact. energy: -1.126
local terms energy: -107.923185
where:
bonds (distance) C4'-P energy: -26.133
bonds (distance) P-C4' energy: -14.164
flat angles C4'-P-C4' energy: -18.342
flat angles P-C4'-P energy: -15.134
tors. eta vs tors. theta energy: -34.150
Dist. restrs. and SS energy: 0.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 99
Temperature: 1.350000
Total energy: -499.570812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.570812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.490134 (E_RNA)
where:
Base-Base interactions energy: -358.492
where: short stacking energy: -137.748
Base-Backbone interact. energy: -0.489
local terms energy: -141.802043
where:
bonds (distance) C4'-P energy: -27.452
bonds (distance) P-C4' energy: -23.151
flat angles C4'-P-C4' energy: -30.243
flat angles P-C4'-P energy: -16.728
tors. eta vs tors. theta energy: -44.228
Dist. restrs. and SS energy: 0.919 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 100
Temperature: 0.900000
Total energy: -558.187880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.187880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.331562 (E_RNA)
where:
Base-Base interactions energy: -402.080
where: short stacking energy: -160.845
Base-Backbone interact. energy: -0.082
local terms energy: -156.168951
where:
bonds (distance) C4'-P energy: -27.398
bonds (distance) P-C4' energy: -22.903
flat angles C4'-P-C4' energy: -33.838
flat angles P-C4'-P energy: -20.980
tors. eta vs tors. theta energy: -51.050
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 100
Temperature: 0.950000
Total energy: -549.840938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.840938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.115661 (E_RNA)
where:
Base-Base interactions energy: -396.203
where: short stacking energy: -154.263
Base-Backbone interact. energy: -0.006
local terms energy: -153.906372
where:
bonds (distance) C4'-P energy: -22.124
bonds (distance) P-C4' energy: -31.047
flat angles C4'-P-C4' energy: -30.352
flat angles P-C4'-P energy: -20.751
tors. eta vs tors. theta energy: -49.632
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 100
Temperature: 1.000000
Total energy: -541.525664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.525664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.879643 (E_RNA)
where:
Base-Base interactions energy: -379.747
where: short stacking energy: -144.361
Base-Backbone interact. energy: -0.001
local terms energy: -162.131785
where:
bonds (distance) C4'-P energy: -28.138
bonds (distance) P-C4' energy: -34.257
flat angles C4'-P-C4' energy: -30.954
flat angles P-C4'-P energy: -21.939
tors. eta vs tors. theta energy: -46.844
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 100
Temperature: 1.050000
Total energy: -546.447514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.447514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.650316 (E_RNA)
where:
Base-Base interactions energy: -382.748
where: short stacking energy: -148.505
Base-Backbone interact. energy: -0.001
local terms energy: -163.901861
where:
bonds (distance) C4'-P energy: -27.932
bonds (distance) P-C4' energy: -33.937
flat angles C4'-P-C4' energy: -31.702
flat angles P-C4'-P energy: -25.305
tors. eta vs tors. theta energy: -45.026
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 100
Temperature: 1.100000
Total energy: -541.759098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.759098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.169550 (E_RNA)
where:
Base-Base interactions energy: -383.372
where: short stacking energy: -153.775
Base-Backbone interact. energy: -0.010
local terms energy: -159.008543
where:
bonds (distance) C4'-P energy: -25.001
bonds (distance) P-C4' energy: -31.672
flat angles C4'-P-C4' energy: -32.449
flat angles P-C4'-P energy: -22.640
tors. eta vs tors. theta energy: -47.247
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 100
Temperature: 1.150000
Total energy: -523.156927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.156927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.473046 (E_RNA)
where:
Base-Base interactions energy: -374.604
where: short stacking energy: -146.255
Base-Backbone interact. energy: -0.008
local terms energy: -149.187536
where:
bonds (distance) C4'-P energy: -26.736
bonds (distance) P-C4' energy: -28.812
flat angles C4'-P-C4' energy: -27.866
flat angles P-C4'-P energy: -19.353
tors. eta vs tors. theta energy: -46.420
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 100
Temperature: 1.200000
Total energy: -501.216101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.216101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.320810 (E_RNA)
where:
Base-Base interactions energy: -358.807
where: short stacking energy: -136.312
Base-Backbone interact. energy: 0.404
local terms energy: -143.917604
where:
bonds (distance) C4'-P energy: -30.982
bonds (distance) P-C4' energy: -25.820
flat angles C4'-P-C4' energy: -29.040
flat angles P-C4'-P energy: -15.495
tors. eta vs tors. theta energy: -42.580
Dist. restrs. and SS energy: 1.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 100
Temperature: 1.250000
Total energy: -500.461713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.461713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.040649 (E_RNA)
where:
Base-Base interactions energy: -366.906
where: short stacking energy: -145.091
Base-Backbone interact. energy: -0.045
local terms energy: -134.089538
where:
bonds (distance) C4'-P energy: -20.109
bonds (distance) P-C4' energy: -29.102
flat angles C4'-P-C4' energy: -23.489
flat angles P-C4'-P energy: -19.660
tors. eta vs tors. theta energy: -41.730
Dist. restrs. and SS energy: 0.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 100
Temperature: 1.300000
Total energy: -503.902606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.902606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.421311 (E_RNA)
where:
Base-Base interactions energy: -354.633
where: short stacking energy: -137.192
Base-Backbone interact. energy: 5.222
local terms energy: -155.146125
where:
bonds (distance) C4'-P energy: -25.688
bonds (distance) P-C4' energy: -28.997
flat angles C4'-P-C4' energy: -29.063
flat angles P-C4'-P energy: -24.938
tors. eta vs tors. theta energy: -46.461
Dist. restrs. and SS energy: 0.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 100
Temperature: 1.350000
Total energy: -423.291342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.291342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.194919 (E_RNA)
where:
Base-Base interactions energy: -319.038
where: short stacking energy: -114.738
Base-Backbone interact. energy: -0.024
local terms energy: -106.132330
where:
bonds (distance) C4'-P energy: -18.410
bonds (distance) P-C4' energy: -19.002
flat angles C4'-P-C4' energy: -24.415
flat angles P-C4'-P energy: -15.945
tors. eta vs tors. theta energy: -28.361
Dist. restrs. and SS energy: 1.904 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 101
Temperature: 0.900000
Total energy: -578.114893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.114893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.557290 (E_RNA)
where:
Base-Base interactions energy: -411.007
where: short stacking energy: -167.445
Base-Backbone interact. energy: -0.003
local terms energy: -167.547238
where:
bonds (distance) C4'-P energy: -30.163
bonds (distance) P-C4' energy: -27.109
flat angles C4'-P-C4' energy: -32.616
flat angles P-C4'-P energy: -26.615
tors. eta vs tors. theta energy: -51.044
Dist. restrs. and SS energy: 0.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 101
Temperature: 0.950000
Total energy: -550.551034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.551034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.943568 (E_RNA)
where:
Base-Base interactions energy: -389.617
where: short stacking energy: -154.188
Base-Backbone interact. energy: -0.002
local terms energy: -161.324319
where:
bonds (distance) C4'-P energy: -28.217
bonds (distance) P-C4' energy: -26.278
flat angles C4'-P-C4' energy: -32.803
flat angles P-C4'-P energy: -25.010
tors. eta vs tors. theta energy: -49.015
Dist. restrs. and SS energy: 0.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 101
Temperature: 1.000000
Total energy: -541.262847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.262847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.487413 (E_RNA)
where:
Base-Base interactions energy: -383.062
where: short stacking energy: -141.248
Base-Backbone interact. energy: -0.001
local terms energy: -158.424980
where:
bonds (distance) C4'-P energy: -25.697
bonds (distance) P-C4' energy: -28.859
flat angles C4'-P-C4' energy: -31.475
flat angles P-C4'-P energy: -24.600
tors. eta vs tors. theta energy: -47.795
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 101
Temperature: 1.050000
Total energy: -535.636339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.636339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.038379 (E_RNA)
where:
Base-Base interactions energy: -379.245
where: short stacking energy: -144.047
Base-Backbone interact. energy: -0.003
local terms energy: -156.790576
where:
bonds (distance) C4'-P energy: -27.435
bonds (distance) P-C4' energy: -28.603
flat angles C4'-P-C4' energy: -32.804
flat angles P-C4'-P energy: -23.312
tors. eta vs tors. theta energy: -44.637
Dist. restrs. and SS energy: 0.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 101
Temperature: 1.100000
Total energy: -537.427176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.427176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.016818 (E_RNA)
where:
Base-Base interactions energy: -387.444
where: short stacking energy: -156.271
Base-Backbone interact. energy: -0.036
local terms energy: -150.536756
where:
bonds (distance) C4'-P energy: -21.370
bonds (distance) P-C4' energy: -24.900
flat angles C4'-P-C4' energy: -31.557
flat angles P-C4'-P energy: -24.210
tors. eta vs tors. theta energy: -48.500
Dist. restrs. and SS energy: 0.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 101
Temperature: 1.150000
Total energy: -532.339029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.339029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.552235 (E_RNA)
where:
Base-Base interactions energy: -387.707
where: short stacking energy: -150.227
Base-Backbone interact. energy: 2.051
local terms energy: -146.895864
where:
bonds (distance) C4'-P energy: -25.325
bonds (distance) P-C4' energy: -26.193
flat angles C4'-P-C4' energy: -28.185
flat angles P-C4'-P energy: -21.581
tors. eta vs tors. theta energy: -45.612
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 101
Temperature: 1.200000
Total energy: -512.297924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.297924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.098356 (E_RNA)
where:
Base-Base interactions energy: -369.020
where: short stacking energy: -140.631
Base-Backbone interact. energy: -0.003
local terms energy: -144.075192
where:
bonds (distance) C4'-P energy: -26.177
bonds (distance) P-C4' energy: -21.651
flat angles C4'-P-C4' energy: -27.577
flat angles P-C4'-P energy: -24.198
tors. eta vs tors. theta energy: -44.473
Dist. restrs. and SS energy: 0.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 101
Temperature: 1.250000
Total energy: -510.459262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.459262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.647664 (E_RNA)
where:
Base-Base interactions energy: -377.372
where: short stacking energy: -142.765
Base-Backbone interact. energy: -0.044
local terms energy: -133.231778
where:
bonds (distance) C4'-P energy: -20.192
bonds (distance) P-C4' energy: -24.055
flat angles C4'-P-C4' energy: -27.830
flat angles P-C4'-P energy: -15.911
tors. eta vs tors. theta energy: -45.244
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 101
Temperature: 1.300000
Total energy: -503.805388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.805388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.403385 (E_RNA)
where:
Base-Base interactions energy: -375.900
where: short stacking energy: -148.505
Base-Backbone interact. energy: -0.169
local terms energy: -129.513310
where:
bonds (distance) C4'-P energy: -27.073
bonds (distance) P-C4' energy: -14.438
flat angles C4'-P-C4' energy: -23.338
flat angles P-C4'-P energy: -19.747
tors. eta vs tors. theta energy: -44.918
Dist. restrs. and SS energy: 0.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.178 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 101
Temperature: 1.350000
Total energy: -418.151602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.151602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.429768 (E_RNA)
where:
Base-Base interactions energy: -303.083
where: short stacking energy: -110.608
Base-Backbone interact. energy: 5.196
local terms energy: -122.542437
where:
bonds (distance) C4'-P energy: -13.475
bonds (distance) P-C4' energy: -27.618
flat angles C4'-P-C4' energy: -29.373
flat angles P-C4'-P energy: -21.293
tors. eta vs tors. theta energy: -30.785
Dist. restrs. and SS energy: 2.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 102
Temperature: 0.900000
Total energy: -568.596490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.596490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.701466 (E_RNA)
where:
Base-Base interactions energy: -408.481
where: short stacking energy: -160.642
Base-Backbone interact. energy: -0.000
local terms energy: -161.017670
where:
bonds (distance) C4'-P energy: -29.411
bonds (distance) P-C4' energy: -27.232
flat angles C4'-P-C4' energy: -30.269
flat angles P-C4'-P energy: -24.521
tors. eta vs tors. theta energy: -49.585
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.797 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 102
Temperature: 0.950000
Total energy: -555.965502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.965502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.043437 (E_RNA)
where:
Base-Base interactions energy: -393.741
where: short stacking energy: -152.132
Base-Backbone interact. energy: -0.006
local terms energy: -162.295952
where:
bonds (distance) C4'-P energy: -29.006
bonds (distance) P-C4' energy: -25.109
flat angles C4'-P-C4' energy: -35.288
flat angles P-C4'-P energy: -26.076
tors. eta vs tors. theta energy: -46.817
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 102
Temperature: 1.000000
Total energy: -551.491437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.491437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.790834 (E_RNA)
where:
Base-Base interactions energy: -397.004
where: short stacking energy: -159.881
Base-Backbone interact. energy: -0.001
local terms energy: -154.786389
where:
bonds (distance) C4'-P energy: -23.932
bonds (distance) P-C4' energy: -23.327
flat angles C4'-P-C4' energy: -32.317
flat angles P-C4'-P energy: -25.747
tors. eta vs tors. theta energy: -49.464
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 102
Temperature: 1.050000
Total energy: -544.415663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.415663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.563757 (E_RNA)
where:
Base-Base interactions energy: -393.904
where: short stacking energy: -159.098
Base-Backbone interact. energy: -0.003
local terms energy: -150.657128
where:
bonds (distance) C4'-P energy: -24.260
bonds (distance) P-C4' energy: -26.650
flat angles C4'-P-C4' energy: -26.670
flat angles P-C4'-P energy: -24.079
tors. eta vs tors. theta energy: -48.999
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 102
Temperature: 1.100000
Total energy: -533.808635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.808635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.563894 (E_RNA)
where:
Base-Base interactions energy: -380.919
where: short stacking energy: -146.671
Base-Backbone interact. energy: -0.001
local terms energy: -153.644041
where:
bonds (distance) C4'-P energy: -28.858
bonds (distance) P-C4' energy: -25.324
flat angles C4'-P-C4' energy: -30.055
flat angles P-C4'-P energy: -21.874
tors. eta vs tors. theta energy: -47.533
Dist. restrs. and SS energy: 0.755 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 102
Temperature: 1.150000
Total energy: -526.380889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.380889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.865381 (E_RNA)
where:
Base-Base interactions energy: -377.432
where: short stacking energy: -151.136
Base-Backbone interact. energy: -0.337
local terms energy: -149.096878
where:
bonds (distance) C4'-P energy: -22.765
bonds (distance) P-C4' energy: -30.028
flat angles C4'-P-C4' energy: -29.775
flat angles P-C4'-P energy: -20.313
tors. eta vs tors. theta energy: -46.216
Dist. restrs. and SS energy: 0.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 102
Temperature: 1.200000
Total energy: -501.620168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.620168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.327665 (E_RNA)
where:
Base-Base interactions energy: -357.696
where: short stacking energy: -132.613
Base-Backbone interact. energy: -0.095
local terms energy: -144.537035
where:
bonds (distance) C4'-P energy: -28.416
bonds (distance) P-C4' energy: -23.721
flat angles C4'-P-C4' energy: -29.291
flat angles P-C4'-P energy: -19.318
tors. eta vs tors. theta energy: -43.791
Dist. restrs. and SS energy: 0.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 102
Temperature: 1.250000
Total energy: -519.883739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.883739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.188217 (E_RNA)
where:
Base-Base interactions energy: -366.405
where: short stacking energy: -144.570
Base-Backbone interact. energy: -0.303
local terms energy: -153.480013
where:
bonds (distance) C4'-P energy: -27.376
bonds (distance) P-C4' energy: -28.056
flat angles C4'-P-C4' energy: -31.282
flat angles P-C4'-P energy: -20.740
tors. eta vs tors. theta energy: -46.026
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 102
Temperature: 1.300000
Total energy: -503.268153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.268153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.675885 (E_RNA)
where:
Base-Base interactions energy: -378.137
where: short stacking energy: -150.889
Base-Backbone interact. energy: 0.439
local terms energy: -127.688907
where:
bonds (distance) C4'-P energy: -19.360
bonds (distance) P-C4' energy: -17.899
flat angles C4'-P-C4' energy: -25.571
flat angles P-C4'-P energy: -18.389
tors. eta vs tors. theta energy: -46.470
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.711 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 102
Temperature: 1.350000
Total energy: -438.313902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.313902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.022121 (E_RNA)
where:
Base-Base interactions energy: -325.146
where: short stacking energy: -118.329
Base-Backbone interact. energy: 0.516
local terms energy: -118.392120
where:
bonds (distance) C4'-P energy: -16.882
bonds (distance) P-C4' energy: -20.020
flat angles C4'-P-C4' energy: -28.112
flat angles P-C4'-P energy: -22.284
tors. eta vs tors. theta energy: -31.094
Dist. restrs. and SS energy: 4.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 103
Temperature: 0.900000
Total energy: -573.985721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.985721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.109382 (E_RNA)
where:
Base-Base interactions energy: -407.472
where: short stacking energy: -160.932
Base-Backbone interact. energy: -0.022
local terms energy: -166.711971
where:
bonds (distance) C4'-P energy: -27.248
bonds (distance) P-C4' energy: -29.727
flat angles C4'-P-C4' energy: -32.132
flat angles P-C4'-P energy: -25.450
tors. eta vs tors. theta energy: -52.155
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 103
Temperature: 0.950000
Total energy: -559.302543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.302543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.508340 (E_RNA)
where:
Base-Base interactions energy: -394.361
where: short stacking energy: -152.814
Base-Backbone interact. energy: -0.577
local terms energy: -164.570033
where:
bonds (distance) C4'-P energy: -29.704
bonds (distance) P-C4' energy: -24.630
flat angles C4'-P-C4' energy: -31.943
flat angles P-C4'-P energy: -28.034
tors. eta vs tors. theta energy: -50.259
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 103
Temperature: 1.000000
Total energy: -551.523136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.523136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.834146 (E_RNA)
where:
Base-Base interactions energy: -397.860
where: short stacking energy: -155.092
Base-Backbone interact. energy: -0.007
local terms energy: -153.966871
where:
bonds (distance) C4'-P energy: -28.117
bonds (distance) P-C4' energy: -27.982
flat angles C4'-P-C4' energy: -31.978
flat angles P-C4'-P energy: -18.064
tors. eta vs tors. theta energy: -47.826
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 103
Temperature: 1.050000
Total energy: -538.405836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.405836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.116633 (E_RNA)
where:
Base-Base interactions energy: -382.384
where: short stacking energy: -152.255
Base-Backbone interact. energy: -0.001
local terms energy: -156.732272
where:
bonds (distance) C4'-P energy: -29.162
bonds (distance) P-C4' energy: -26.707
flat angles C4'-P-C4' energy: -30.181
flat angles P-C4'-P energy: -25.010
tors. eta vs tors. theta energy: -45.672
Dist. restrs. and SS energy: 0.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 103
Temperature: 1.100000
Total energy: -516.658749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.658749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.097590 (E_RNA)
where:
Base-Base interactions energy: -375.816
where: short stacking energy: -146.235
Base-Backbone interact. energy: -0.102
local terms energy: -141.179243
where:
bonds (distance) C4'-P energy: -19.131
bonds (distance) P-C4' energy: -26.671
flat angles C4'-P-C4' energy: -30.498
flat angles P-C4'-P energy: -20.895
tors. eta vs tors. theta energy: -43.985
Dist. restrs. and SS energy: 0.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 103
Temperature: 1.150000
Total energy: -529.307825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.307825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.531605 (E_RNA)
where:
Base-Base interactions energy: -372.852
where: short stacking energy: -141.476
Base-Backbone interact. energy: -0.008
local terms energy: -157.671201
where:
bonds (distance) C4'-P energy: -26.992
bonds (distance) P-C4' energy: -31.757
flat angles C4'-P-C4' energy: -29.367
flat angles P-C4'-P energy: -22.984
tors. eta vs tors. theta energy: -46.570
Dist. restrs. and SS energy: 1.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 103
Temperature: 1.200000
Total energy: -514.357040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.357040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.460182 (E_RNA)
where:
Base-Base interactions energy: -371.197
where: short stacking energy: -137.725
Base-Backbone interact. energy: -0.009
local terms energy: -143.253850
where:
bonds (distance) C4'-P energy: -20.701
bonds (distance) P-C4' energy: -22.538
flat angles C4'-P-C4' energy: -29.137
flat angles P-C4'-P energy: -22.270
tors. eta vs tors. theta energy: -48.608
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 103
Temperature: 1.250000
Total energy: -500.762831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.762831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.917401 (E_RNA)
where:
Base-Base interactions energy: -372.178
where: short stacking energy: -138.458
Base-Backbone interact. energy: -0.002
local terms energy: -128.737156
where:
bonds (distance) C4'-P energy: -11.133
bonds (distance) P-C4' energy: -26.842
flat angles C4'-P-C4' energy: -29.150
flat angles P-C4'-P energy: -18.872
tors. eta vs tors. theta energy: -42.740
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: 9, replica: 9
=====================================
Write number: 103
Temperature: 1.300000
Total energy: -498.431311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.431311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.506302 (E_RNA)
where:
Base-Base interactions energy: -364.534
where: short stacking energy: -137.327
Base-Backbone interact. energy: -0.021
local terms energy: -133.951117
where:
bonds (distance) C4'-P energy: -19.336
bonds (distance) P-C4' energy: -15.946
flat angles C4'-P-C4' energy: -32.394
flat angles P-C4'-P energy: -19.570
tors. eta vs tors. theta energy: -46.706
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: 10, replica: 5
=====================================
Write number: 103
Temperature: 1.350000
Total energy: -452.934732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.934732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.562602 (E_RNA)
where:
Base-Base interactions energy: -323.050
where: short stacking energy: -113.174
Base-Backbone interact. energy: 1.142
local terms energy: -133.654801
where:
bonds (distance) C4'-P energy: -28.918
bonds (distance) P-C4' energy: -29.738
flat angles C4'-P-C4' energy: -23.857
flat angles P-C4'-P energy: -18.971
tors. eta vs tors. theta energy: -32.170
Dist. restrs. and SS energy: 2.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 104
Temperature: 0.900000
Total energy: -575.104975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.104975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.173894 (E_RNA)
where:
Base-Base interactions energy: -417.108
where: short stacking energy: -168.988
Base-Backbone interact. energy: -0.001
local terms energy: -158.144832
where:
bonds (distance) C4'-P energy: -23.779
bonds (distance) P-C4' energy: -24.055
flat angles C4'-P-C4' energy: -33.795
flat angles P-C4'-P energy: -24.272
tors. eta vs tors. theta energy: -52.244
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 104
Temperature: 0.950000
Total energy: -549.305811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.305811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.854575 (E_RNA)
where:
Base-Base interactions energy: -384.814
where: short stacking energy: -151.949
Base-Backbone interact. energy: -0.401
local terms energy: -164.638801
where:
bonds (distance) C4'-P energy: -28.757
bonds (distance) P-C4' energy: -30.338
flat angles C4'-P-C4' energy: -31.130
flat angles P-C4'-P energy: -27.756
tors. eta vs tors. theta energy: -46.658
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: 3, replica: 7
=====================================
Write number: 104
Temperature: 1.000000
Total energy: -546.566510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.566510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.883244 (E_RNA)
where:
Base-Base interactions energy: -386.098
where: short stacking energy: -152.373
Base-Backbone interact. energy: -0.002
local terms energy: -160.783052
where:
bonds (distance) C4'-P energy: -26.789
bonds (distance) P-C4' energy: -32.688
flat angles C4'-P-C4' energy: -34.349
flat angles P-C4'-P energy: -18.456
tors. eta vs tors. theta energy: -48.500
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 104
Temperature: 1.050000
Total energy: -541.829015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.829015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.351251 (E_RNA)
where:
Base-Base interactions energy: -384.535
where: short stacking energy: -148.320
Base-Backbone interact. energy: -0.002
local terms energy: -157.814510
where:
bonds (distance) C4'-P energy: -27.892
bonds (distance) P-C4' energy: -30.061
flat angles C4'-P-C4' energy: -26.891
flat angles P-C4'-P energy: -26.149
tors. eta vs tors. theta energy: -46.822
Dist. restrs. and SS energy: 0.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 104
Temperature: 1.100000
Total energy: -530.487365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.487365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.653157 (E_RNA)
where:
Base-Base interactions energy: -379.213
where: short stacking energy: -150.015
Base-Backbone interact. energy: -0.025
local terms energy: -151.414750
where:
bonds (distance) C4'-P energy: -25.364
bonds (distance) P-C4' energy: -25.510
flat angles C4'-P-C4' energy: -27.802
flat angles P-C4'-P energy: -23.282
tors. eta vs tors. theta energy: -49.457
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 104
Temperature: 1.150000
Total energy: -514.235991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.235991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.029610 (E_RNA)
where:
Base-Base interactions energy: -366.399
where: short stacking energy: -142.511
Base-Backbone interact. energy: -0.020
local terms energy: -148.610803
where:
bonds (distance) C4'-P energy: -26.617
bonds (distance) P-C4' energy: -18.544
flat angles C4'-P-C4' energy: -32.516
flat angles P-C4'-P energy: -24.619
tors. eta vs tors. theta energy: -46.315
Dist. restrs. and SS energy: 0.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 104
Temperature: 1.200000
Total energy: -497.767295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.767295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.605094 (E_RNA)
where:
Base-Base interactions energy: -365.087
where: short stacking energy: -138.191
Base-Backbone interact. energy: -0.003
local terms energy: -133.929511
where:
bonds (distance) C4'-P energy: -19.655
bonds (distance) P-C4' energy: -21.126
flat angles C4'-P-C4' energy: -30.167
flat angles P-C4'-P energy: -18.328
tors. eta vs tors. theta energy: -44.654
Dist. restrs. and SS energy: 0.838 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 104
Temperature: 1.250000
Total energy: -494.200684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.200684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.663146 (E_RNA)
where:
Base-Base interactions energy: -344.233
where: short stacking energy: -129.242
Base-Backbone interact. energy: -0.167
local terms energy: -150.263188
where:
bonds (distance) C4'-P energy: -27.439
bonds (distance) P-C4' energy: -29.497
flat angles C4'-P-C4' energy: -29.183
flat angles P-C4'-P energy: -18.989
tors. eta vs tors. theta energy: -45.156
Dist. restrs. and SS energy: 0.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 104
Temperature: 1.300000
Total energy: -426.393658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.393658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.905567 (E_RNA)
where:
Base-Base interactions energy: -320.873
where: short stacking energy: -114.635
Base-Backbone interact. energy: 1.690
local terms energy: -107.722659
where:
bonds (distance) C4'-P energy: -20.046
bonds (distance) P-C4' energy: -18.892
flat angles C4'-P-C4' energy: -22.543
flat angles P-C4'-P energy: -16.668
tors. eta vs tors. theta energy: -29.574
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: 10, replica: 9
=====================================
Write number: 104
Temperature: 1.350000
Total energy: -481.040836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.040836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.602998 (E_RNA)
where:
Base-Base interactions energy: -363.371
where: short stacking energy: -141.897
Base-Backbone interact. energy: -0.074
local terms energy: -118.158091
where:
bonds (distance) C4'-P energy: -14.635
bonds (distance) P-C4' energy: -18.652
flat angles C4'-P-C4' energy: -27.027
flat angles P-C4'-P energy: -11.829
tors. eta vs tors. theta energy: -46.015
Dist. restrs. and SS energy: 0.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 105
Temperature: 0.900000
Total energy: -569.290730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.290730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.341016 (E_RNA)
where:
Base-Base interactions energy: -402.783
where: short stacking energy: -165.342
Base-Backbone interact. energy: -0.043
local terms energy: -166.514543
where:
bonds (distance) C4'-P energy: -31.226
bonds (distance) P-C4' energy: -26.442
flat angles C4'-P-C4' energy: -32.884
flat angles P-C4'-P energy: -27.355
tors. eta vs tors. theta energy: -48.607
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 105
Temperature: 0.950000
Total energy: -559.784379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.784379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.340240 (E_RNA)
where:
Base-Base interactions energy: -396.865
where: short stacking energy: -158.365
Base-Backbone interact. energy: -0.171
local terms energy: -163.303948
where:
bonds (distance) C4'-P energy: -25.777
bonds (distance) P-C4' energy: -31.561
flat angles C4'-P-C4' energy: -32.094
flat angles P-C4'-P energy: -24.912
tors. eta vs tors. theta energy: -48.960
Dist. restrs. and SS energy: 0.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 105
Temperature: 1.000000
Total energy: -553.562873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.562873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.745501 (E_RNA)
where:
Base-Base interactions energy: -390.188
where: short stacking energy: -160.324
Base-Backbone interact. energy: -0.008
local terms energy: -163.549543
where:
bonds (distance) C4'-P energy: -30.813
bonds (distance) P-C4' energy: -30.600
flat angles C4'-P-C4' energy: -31.407
flat angles P-C4'-P energy: -22.118
tors. eta vs tors. theta energy: -48.611
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 105
Temperature: 1.050000
Total energy: -536.452827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.452827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.997896 (E_RNA)
where:
Base-Base interactions energy: -374.540
where: short stacking energy: -142.218
Base-Backbone interact. energy: -0.001
local terms energy: -162.457223
where:
bonds (distance) C4'-P energy: -29.104
bonds (distance) P-C4' energy: -31.480
flat angles C4'-P-C4' energy: -33.106
flat angles P-C4'-P energy: -24.075
tors. eta vs tors. theta energy: -44.693
Dist. restrs. and SS energy: 0.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 105
Temperature: 1.100000
Total energy: -531.845781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.845781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.055991 (E_RNA)
where:
Base-Base interactions energy: -375.136
where: short stacking energy: -146.790
Base-Backbone interact. energy: 0.810
local terms energy: -157.729892
where:
bonds (distance) C4'-P energy: -29.581
bonds (distance) P-C4' energy: -25.806
flat angles C4'-P-C4' energy: -32.159
flat angles P-C4'-P energy: -23.182
tors. eta vs tors. theta energy: -47.002
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 105
Temperature: 1.150000
Total energy: -520.855760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.855760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.978408 (E_RNA)
where:
Base-Base interactions energy: -368.776
where: short stacking energy: -147.671
Base-Backbone interact. energy: -0.001
local terms energy: -153.603809
where:
bonds (distance) C4'-P energy: -22.980
bonds (distance) P-C4' energy: -27.955
flat angles C4'-P-C4' energy: -32.062
flat angles P-C4'-P energy: -21.886
tors. eta vs tors. theta energy: -48.722
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.403 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 105
Temperature: 1.200000
Total energy: -521.758530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.758530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.136271 (E_RNA)
where:
Base-Base interactions energy: -376.320
where: short stacking energy: -150.740
Base-Backbone interact. energy: -0.005
local terms energy: -148.247711
where:
bonds (distance) C4'-P energy: -26.264
bonds (distance) P-C4' energy: -26.510
flat angles C4'-P-C4' energy: -31.878
flat angles P-C4'-P energy: -17.248
tors. eta vs tors. theta energy: -46.347
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.436 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 105
Temperature: 1.250000
Total energy: -500.802322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.802322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.250761 (E_RNA)
where:
Base-Base interactions energy: -372.137
where: short stacking energy: -142.129
Base-Backbone interact. energy: -0.020
local terms energy: -129.094062
where:
bonds (distance) C4'-P energy: -23.420
bonds (distance) P-C4' energy: -14.066
flat angles C4'-P-C4' energy: -28.412
flat angles P-C4'-P energy: -20.803
tors. eta vs tors. theta energy: -42.393
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: 9, replica: 5
=====================================
Write number: 105
Temperature: 1.300000
Total energy: -427.897337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.897337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.823726 (E_RNA)
where:
Base-Base interactions energy: -305.149
where: short stacking energy: -103.361
Base-Backbone interact. energy: -0.071
local terms energy: -124.603331
where:
bonds (distance) C4'-P energy: -24.634
bonds (distance) P-C4' energy: -18.081
flat angles C4'-P-C4' energy: -29.863
flat angles P-C4'-P energy: -22.075
tors. eta vs tors. theta energy: -29.950
Dist. restrs. and SS energy: 1.926 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 105
Temperature: 1.350000
Total energy: -480.201363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.201363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.982544 (E_RNA)
where:
Base-Base interactions energy: -342.348
where: short stacking energy: -131.809
Base-Backbone interact. energy: -0.184
local terms energy: -139.450813
where:
bonds (distance) C4'-P energy: -28.594
bonds (distance) P-C4' energy: -23.865
flat angles C4'-P-C4' energy: -31.270
flat angles P-C4'-P energy: -16.918
tors. eta vs tors. theta energy: -38.803
Dist. restrs. and SS energy: 1.781 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 106
Temperature: 0.900000
Total energy: -561.249938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.249938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.374679 (E_RNA)
where:
Base-Base interactions energy: -405.175
where: short stacking energy: -159.084
Base-Backbone interact. energy: -0.000
local terms energy: -156.198831
where:
bonds (distance) C4'-P energy: -24.247
bonds (distance) P-C4' energy: -24.287
flat angles C4'-P-C4' energy: -34.860
flat angles P-C4'-P energy: -22.060
tors. eta vs tors. theta energy: -50.744
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 106
Temperature: 0.950000
Total energy: -559.155923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.155923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.429170 (E_RNA)
where:
Base-Base interactions energy: -394.515
where: short stacking energy: -159.134
Base-Backbone interact. energy: -0.632
local terms energy: -164.698548
where:
bonds (distance) C4'-P energy: -26.051
bonds (distance) P-C4' energy: -28.060
flat angles C4'-P-C4' energy: -35.625
flat angles P-C4'-P energy: -24.627
tors. eta vs tors. theta energy: -50.336
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 106
Temperature: 1.000000
Total energy: -548.869730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.869730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.100997 (E_RNA)
where:
Base-Base interactions energy: -389.688
where: short stacking energy: -154.179
Base-Backbone interact. energy: -0.007
local terms energy: -159.406401
where:
bonds (distance) C4'-P energy: -27.219
bonds (distance) P-C4' energy: -28.329
flat angles C4'-P-C4' energy: -31.615
flat angles P-C4'-P energy: -26.578
tors. eta vs tors. theta energy: -45.665
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 106
Temperature: 1.050000
Total energy: -545.874831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.874831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.974748 (E_RNA)
where:
Base-Base interactions energy: -390.897
where: short stacking energy: -151.093
Base-Backbone interact. energy: -0.007
local terms energy: -155.071035
where:
bonds (distance) C4'-P energy: -26.849
bonds (distance) P-C4' energy: -24.913
flat angles C4'-P-C4' energy: -33.190
flat angles P-C4'-P energy: -23.211
tors. eta vs tors. theta energy: -46.908
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 106
Temperature: 1.100000
Total energy: -535.783026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.783026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.232421 (E_RNA)
where:
Base-Base interactions energy: -387.986
where: short stacking energy: -153.003
Base-Backbone interact. energy: -0.043
local terms energy: -148.203762
where:
bonds (distance) C4'-P energy: -20.182
bonds (distance) P-C4' energy: -22.805
flat angles C4'-P-C4' energy: -33.498
flat angles P-C4'-P energy: -23.449
tors. eta vs tors. theta energy: -48.270
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 106
Temperature: 1.150000
Total energy: -526.947873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.947873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.041413 (E_RNA)
where:
Base-Base interactions energy: -378.723
where: short stacking energy: -142.377
Base-Backbone interact. energy: -0.047
local terms energy: -148.828249
where:
bonds (distance) C4'-P energy: -22.603
bonds (distance) P-C4' energy: -26.207
flat angles C4'-P-C4' energy: -32.307
flat angles P-C4'-P energy: -22.539
tors. eta vs tors. theta energy: -45.173
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 106
Temperature: 1.200000
Total energy: -529.097359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.097359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.566942 (E_RNA)
where:
Base-Base interactions energy: -382.484
where: short stacking energy: -154.533
Base-Backbone interact. energy: -0.014
local terms energy: -147.068815
where:
bonds (distance) C4'-P energy: -22.260
bonds (distance) P-C4' energy: -24.006
flat angles C4'-P-C4' energy: -33.527
flat angles P-C4'-P energy: -19.882
tors. eta vs tors. theta energy: -47.393
Dist. restrs. and SS energy: 0.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 106
Temperature: 1.250000
Total energy: -509.443896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.443896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.062977 (E_RNA)
where:
Base-Base interactions energy: -367.218
where: short stacking energy: -140.676
Base-Backbone interact. energy: -0.001
local terms energy: -143.614640
where:
bonds (distance) C4'-P energy: -19.097
bonds (distance) P-C4' energy: -26.171
flat angles C4'-P-C4' energy: -27.347
flat angles P-C4'-P energy: -24.010
tors. eta vs tors. theta energy: -46.991
Dist. restrs. and SS energy: 0.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.771 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 106
Temperature: 1.300000
Total energy: -489.348090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.348090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.595122 (E_RNA)
where:
Base-Base interactions energy: -360.584
where: short stacking energy: -140.809
Base-Backbone interact. energy: -0.801
local terms energy: -129.700238
where:
bonds (distance) C4'-P energy: -25.598
bonds (distance) P-C4' energy: -24.237
flat angles C4'-P-C4' energy: -20.863
flat angles P-C4'-P energy: -18.487
tors. eta vs tors. theta energy: -40.516
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.491 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 106
Temperature: 1.350000
Total energy: -427.900354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.900354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.167683 (E_RNA)
where:
Base-Base interactions energy: -313.619
where: short stacking energy: -112.916
Base-Backbone interact. energy: -0.032
local terms energy: -115.517165
where:
bonds (distance) C4'-P energy: -24.194
bonds (distance) P-C4' energy: -25.665
flat angles C4'-P-C4' energy: -17.394
flat angles P-C4'-P energy: -18.870
tors. eta vs tors. theta energy: -29.394
Dist. restrs. and SS energy: 1.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 107
Temperature: 0.900000
Total energy: -554.523894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.523894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.615186 (E_RNA)
where:
Base-Base interactions energy: -397.705
where: short stacking energy: -153.079
Base-Backbone interact. energy: -0.009
local terms energy: -157.106196
where:
bonds (distance) C4'-P energy: -28.963
bonds (distance) P-C4' energy: -26.074
flat angles C4'-P-C4' energy: -34.346
flat angles P-C4'-P energy: -22.656
tors. eta vs tors. theta energy: -45.067
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 107
Temperature: 0.950000
Total energy: -549.524203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.524203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.759163 (E_RNA)
where:
Base-Base interactions energy: -390.938
where: short stacking energy: -152.959
Base-Backbone interact. energy: -0.002
local terms energy: -158.819810
where:
bonds (distance) C4'-P energy: -23.850
bonds (distance) P-C4' energy: -25.987
flat angles C4'-P-C4' energy: -34.478
flat angles P-C4'-P energy: -25.237
tors. eta vs tors. theta energy: -49.268
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 107
Temperature: 1.000000
Total energy: -549.923437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.923437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.113302 (E_RNA)
where:
Base-Base interactions energy: -393.562
where: short stacking energy: -158.319
Base-Backbone interact. energy: -0.001
local terms energy: -156.550100
where:
bonds (distance) C4'-P energy: -28.528
bonds (distance) P-C4' energy: -27.788
flat angles C4'-P-C4' energy: -30.143
flat angles P-C4'-P energy: -22.205
tors. eta vs tors. theta energy: -47.886
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 107
Temperature: 1.050000
Total energy: -554.685583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.685583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.054844 (E_RNA)
where:
Base-Base interactions energy: -389.498
where: short stacking energy: -151.703
Base-Backbone interact. energy: -0.002
local terms energy: -165.554629
where:
bonds (distance) C4'-P energy: -30.586
bonds (distance) P-C4' energy: -28.305
flat angles C4'-P-C4' energy: -33.434
flat angles P-C4'-P energy: -24.058
tors. eta vs tors. theta energy: -49.171
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 107
Temperature: 1.100000
Total energy: -537.785972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.785972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.416860 (E_RNA)
where:
Base-Base interactions energy: -380.451
where: short stacking energy: -148.652
Base-Backbone interact. energy: -0.024
local terms energy: -157.941423
where:
bonds (distance) C4'-P energy: -26.963
bonds (distance) P-C4' energy: -24.309
flat angles C4'-P-C4' energy: -33.123
flat angles P-C4'-P energy: -24.328
tors. eta vs tors. theta energy: -49.219
Dist. restrs. and SS energy: 0.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 107
Temperature: 1.150000
Total energy: -544.549125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.549125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.718335 (E_RNA)
where:
Base-Base interactions energy: -394.760
where: short stacking energy: -153.386
Base-Backbone interact. energy: -0.003
local terms energy: -149.954976
where:
bonds (distance) C4'-P energy: -19.337
bonds (distance) P-C4' energy: -25.506
flat angles C4'-P-C4' energy: -34.673
flat angles P-C4'-P energy: -25.522
tors. eta vs tors. theta energy: -44.918
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 107
Temperature: 1.200000
Total energy: -500.450776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.450776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.889157 (E_RNA)
where:
Base-Base interactions energy: -363.601
where: short stacking energy: -139.276
Base-Backbone interact. energy: 0.325
local terms energy: -137.740694
where:
bonds (distance) C4'-P energy: -13.690
bonds (distance) P-C4' energy: -24.530
flat angles C4'-P-C4' energy: -33.209
flat angles P-C4'-P energy: -22.580
tors. eta vs tors. theta energy: -43.731
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 107
Temperature: 1.250000
Total energy: -511.982704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.982704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.387095 (E_RNA)
where:
Base-Base interactions energy: -371.093
where: short stacking energy: -146.755
Base-Backbone interact. energy: 0.762
local terms energy: -142.056407
where:
bonds (distance) C4'-P energy: -25.506
bonds (distance) P-C4' energy: -15.337
flat angles C4'-P-C4' energy: -32.836
flat angles P-C4'-P energy: -24.360
tors. eta vs tors. theta energy: -44.018
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: 6
=====================================
Write number: 107
Temperature: 1.300000
Total energy: -507.381753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.381753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.636350 (E_RNA)
where:
Base-Base interactions energy: -365.486
where: short stacking energy: -147.743
Base-Backbone interact. energy: -0.005
local terms energy: -142.145265
where:
bonds (distance) C4'-P energy: -24.856
bonds (distance) P-C4' energy: -23.078
flat angles C4'-P-C4' energy: -28.484
flat angles P-C4'-P energy: -22.843
tors. eta vs tors. theta energy: -42.884
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 107
Temperature: 1.350000
Total energy: -438.763100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.763100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.361688 (E_RNA)
where:
Base-Base interactions energy: -322.905
where: short stacking energy: -116.762
Base-Backbone interact. energy: -0.164
local terms energy: -117.293562
where:
bonds (distance) C4'-P energy: -13.162
bonds (distance) P-C4' energy: -26.796
flat angles C4'-P-C4' energy: -25.963
flat angles P-C4'-P energy: -17.300
tors. eta vs tors. theta energy: -34.073
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: 1, replica: 7
=====================================
Write number: 108
Temperature: 0.900000
Total energy: -558.014278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.014278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.257017 (E_RNA)
where:
Base-Base interactions energy: -398.668
where: short stacking energy: -156.671
Base-Backbone interact. energy: -0.043
local terms energy: -159.546253
where:
bonds (distance) C4'-P energy: -30.786
bonds (distance) P-C4' energy: -24.542
flat angles C4'-P-C4' energy: -30.407
flat angles P-C4'-P energy: -24.665
tors. eta vs tors. theta energy: -49.147
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 108
Temperature: 0.950000
Total energy: -563.751024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.751024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.937833 (E_RNA)
where:
Base-Base interactions energy: -402.808
where: short stacking energy: -155.619
Base-Backbone interact. energy: -0.023
local terms energy: -161.107147
where:
bonds (distance) C4'-P energy: -26.872
bonds (distance) P-C4' energy: -27.779
flat angles C4'-P-C4' energy: -35.531
flat angles P-C4'-P energy: -22.793
tors. eta vs tors. theta energy: -48.133
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 108
Temperature: 1.000000
Total energy: -557.843992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.843992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.040790 (E_RNA)
where:
Base-Base interactions energy: -394.755
where: short stacking energy: -154.288
Base-Backbone interact. energy: -0.042
local terms energy: -163.244167
where:
bonds (distance) C4'-P energy: -30.653
bonds (distance) P-C4' energy: -27.948
flat angles C4'-P-C4' energy: -30.391
flat angles P-C4'-P energy: -24.867
tors. eta vs tors. theta energy: -49.385
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 108
Temperature: 1.050000
Total energy: -538.615053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.615053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.730305 (E_RNA)
where:
Base-Base interactions energy: -390.770
where: short stacking energy: -156.372
Base-Backbone interact. energy: -0.045
local terms energy: -148.096554
where:
bonds (distance) C4'-P energy: -30.767
bonds (distance) P-C4' energy: -27.087
flat angles C4'-P-C4' energy: -27.455
flat angles P-C4'-P energy: -17.877
tors. eta vs tors. theta energy: -44.910
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 108
Temperature: 1.100000
Total energy: -534.825069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.825069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.068068 (E_RNA)
where:
Base-Base interactions energy: -379.289
where: short stacking energy: -151.808
Base-Backbone interact. energy: -0.003
local terms energy: -155.776059
where:
bonds (distance) C4'-P energy: -29.660
bonds (distance) P-C4' energy: -29.349
flat angles C4'-P-C4' energy: -30.621
flat angles P-C4'-P energy: -20.197
tors. eta vs tors. theta energy: -45.949
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 108
Temperature: 1.150000
Total energy: -525.208978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.208978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.566567 (E_RNA)
where:
Base-Base interactions energy: -376.864
where: short stacking energy: -148.944
Base-Backbone interact. energy: -0.261
local terms energy: -148.440862
where:
bonds (distance) C4'-P energy: -24.368
bonds (distance) P-C4' energy: -24.387
flat angles C4'-P-C4' energy: -30.322
flat angles P-C4'-P energy: -22.290
tors. eta vs tors. theta energy: -47.073
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: 9
=====================================
Write number: 108
Temperature: 1.200000
Total energy: -517.282486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.282486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.500804 (E_RNA)
where:
Base-Base interactions energy: -366.541
where: short stacking energy: -143.393
Base-Backbone interact. energy: -0.010
local terms energy: -150.950285
where:
bonds (distance) C4'-P energy: -21.936
bonds (distance) P-C4' energy: -30.581
flat angles C4'-P-C4' energy: -29.609
flat angles P-C4'-P energy: -24.387
tors. eta vs tors. theta energy: -44.438
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 108
Temperature: 1.250000
Total energy: -507.684198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.684198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.562791 (E_RNA)
where:
Base-Base interactions energy: -374.793
where: short stacking energy: -146.323
Base-Backbone interact. energy: -0.213
local terms energy: -134.864151
where:
bonds (distance) C4'-P energy: -20.437
bonds (distance) P-C4' energy: -22.173
flat angles C4'-P-C4' energy: -28.849
flat angles P-C4'-P energy: -17.561
tors. eta vs tors. theta energy: -45.844
Dist. restrs. and SS energy: 0.879 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.307 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 108
Temperature: 1.300000
Total energy: -499.871837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.871837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.676509 (E_RNA)
where:
Base-Base interactions energy: -358.577
where: short stacking energy: -137.532
Base-Backbone interact. energy: -0.383
local terms energy: -141.716495
where:
bonds (distance) C4'-P energy: -13.584
bonds (distance) P-C4' energy: -31.852
flat angles C4'-P-C4' energy: -28.890
flat angles P-C4'-P energy: -24.172
tors. eta vs tors. theta energy: -43.218
Dist. restrs. and SS energy: 0.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 108
Temperature: 1.350000
Total energy: -440.462741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.462741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.001664 (E_RNA)
where:
Base-Base interactions energy: -329.921
where: short stacking energy: -121.713
Base-Backbone interact. energy: 0.496
local terms energy: -112.576055
where:
bonds (distance) C4'-P energy: -24.152
bonds (distance) P-C4' energy: -13.575
flat angles C4'-P-C4' energy: -27.704
flat angles P-C4'-P energy: -17.797
tors. eta vs tors. theta energy: -29.348
Dist. restrs. and SS energy: 1.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 109
Temperature: 0.900000
Total energy: -566.884669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.884669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.266563 (E_RNA)
where:
Base-Base interactions energy: -403.413
where: short stacking energy: -163.289
Base-Backbone interact. energy: -0.007
local terms energy: -163.846703
where:
bonds (distance) C4'-P energy: -23.499
bonds (distance) P-C4' energy: -29.139
flat angles C4'-P-C4' energy: -35.352
flat angles P-C4'-P energy: -26.359
tors. eta vs tors. theta energy: -49.497
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: 2, replica: 10
=====================================
Write number: 109
Temperature: 0.950000
Total energy: -559.929495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.929495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.236875 (E_RNA)
where:
Base-Base interactions energy: -395.872
where: short stacking energy: -159.845
Base-Backbone interact. energy: -0.279
local terms energy: -164.085858
where:
bonds (distance) C4'-P energy: -33.232
bonds (distance) P-C4' energy: -32.966
flat angles C4'-P-C4' energy: -26.991
flat angles P-C4'-P energy: -21.949
tors. eta vs tors. theta energy: -48.948
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 109
Temperature: 1.000000
Total energy: -557.418125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.418125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.612221 (E_RNA)
where:
Base-Base interactions energy: -399.759
where: short stacking energy: -157.192
Base-Backbone interact. energy: -0.195
local terms energy: -157.658073
where:
bonds (distance) C4'-P energy: -23.229
bonds (distance) P-C4' energy: -26.385
flat angles C4'-P-C4' energy: -33.981
flat angles P-C4'-P energy: -24.803
tors. eta vs tors. theta energy: -49.260
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: 2
=====================================
Write number: 109
Temperature: 1.050000
Total energy: -535.466129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.466129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.845124 (E_RNA)
where:
Base-Base interactions energy: -390.914
where: short stacking energy: -150.561
Base-Backbone interact. energy: -0.007
local terms energy: -144.923585
where:
bonds (distance) C4'-P energy: -23.432
bonds (distance) P-C4' energy: -23.216
flat angles C4'-P-C4' energy: -28.682
flat angles P-C4'-P energy: -22.262
tors. eta vs tors. theta energy: -47.331
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 109
Temperature: 1.100000
Total energy: -539.269510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.269510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.583431 (E_RNA)
where:
Base-Base interactions energy: -391.708
where: short stacking energy: -155.669
Base-Backbone interact. energy: -0.028
local terms energy: -147.846935
where:
bonds (distance) C4'-P energy: -23.632
bonds (distance) P-C4' energy: -20.583
flat angles C4'-P-C4' energy: -31.251
flat angles P-C4'-P energy: -25.940
tors. eta vs tors. theta energy: -46.440
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 109
Temperature: 1.150000
Total energy: -540.896123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.896123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.296405 (E_RNA)
where:
Base-Base interactions energy: -388.244
where: short stacking energy: -149.867
Base-Backbone interact. energy: -0.006
local terms energy: -153.046486
where:
bonds (distance) C4'-P energy: -31.559
bonds (distance) P-C4' energy: -21.625
flat angles C4'-P-C4' energy: -29.268
flat angles P-C4'-P energy: -22.515
tors. eta vs tors. theta energy: -48.080
Dist. restrs. and SS energy: 0.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 109
Temperature: 1.200000
Total energy: -517.849638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.849638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.090143 (E_RNA)
where:
Base-Base interactions energy: -375.488
where: short stacking energy: -142.572
Base-Backbone interact. energy: -0.020
local terms energy: -142.581894
where:
bonds (distance) C4'-P energy: -21.321
bonds (distance) P-C4' energy: -27.579
flat angles C4'-P-C4' energy: -29.084
flat angles P-C4'-P energy: -22.356
tors. eta vs tors. theta energy: -42.242
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 109
Temperature: 1.250000
Total energy: -518.760754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.760754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.018507 (E_RNA)
where:
Base-Base interactions energy: -374.241
where: short stacking energy: -152.413
Base-Backbone interact. energy: -0.008
local terms energy: -144.769970
where:
bonds (distance) C4'-P energy: -20.737
bonds (distance) P-C4' energy: -25.490
flat angles C4'-P-C4' energy: -31.768
flat angles P-C4'-P energy: -21.822
tors. eta vs tors. theta energy: -44.954
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 109
Temperature: 1.300000
Total energy: -504.825489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.825489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.492876 (E_RNA)
where:
Base-Base interactions energy: -368.311
where: short stacking energy: -147.730
Base-Backbone interact. energy: -0.240
local terms energy: -140.224676
where:
bonds (distance) C4'-P energy: -24.442
bonds (distance) P-C4' energy: -22.268
flat angles C4'-P-C4' energy: -32.041
flat angles P-C4'-P energy: -15.573
tors. eta vs tors. theta energy: -45.901
Dist. restrs. and SS energy: 0.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.283 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 109
Temperature: 1.350000
Total energy: -415.834173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.834173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.529410 (E_RNA)
where:
Base-Base interactions energy: -308.144
where: short stacking energy: -112.649
Base-Backbone interact. energy: 0.975
local terms energy: -109.360602
where:
bonds (distance) C4'-P energy: -22.926
bonds (distance) P-C4' energy: -17.674
flat angles C4'-P-C4' energy: -20.510
flat angles P-C4'-P energy: -17.277
tors. eta vs tors. theta energy: -30.973
Dist. restrs. and SS energy: 0.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 110
Temperature: 0.900000
Total energy: -571.361146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.361146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.455902 (E_RNA)
where:
Base-Base interactions energy: -402.907
where: short stacking energy: -161.717
Base-Backbone interact. energy: -0.006
local terms energy: -169.161210
where:
bonds (distance) C4'-P energy: -27.319
bonds (distance) P-C4' energy: -33.365
flat angles C4'-P-C4' energy: -33.564
flat angles P-C4'-P energy: -23.560
tors. eta vs tors. theta energy: -51.354
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 110
Temperature: 0.950000
Total energy: -559.392666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.392666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.559660 (E_RNA)
where:
Base-Base interactions energy: -398.139
where: short stacking energy: -160.653
Base-Backbone interact. energy: -0.012
local terms energy: -161.408818
where:
bonds (distance) C4'-P energy: -30.019
bonds (distance) P-C4' energy: -26.912
flat angles C4'-P-C4' energy: -31.177
flat angles P-C4'-P energy: -22.930
tors. eta vs tors. theta energy: -50.370
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 110
Temperature: 1.000000
Total energy: -544.772548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.772548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.806123 (E_RNA)
where:
Base-Base interactions energy: -388.889
where: short stacking energy: -151.148
Base-Backbone interact. energy: -0.015
local terms energy: -155.901848
where:
bonds (distance) C4'-P energy: -24.126
bonds (distance) P-C4' energy: -31.833
flat angles C4'-P-C4' energy: -31.774
flat angles P-C4'-P energy: -19.419
tors. eta vs tors. theta energy: -48.750
Dist. restrs. and SS energy: 0.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 110
Temperature: 1.050000
Total energy: -541.520074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.520074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.039460 (E_RNA)
where:
Base-Base interactions energy: -385.107
where: short stacking energy: -148.692
Base-Backbone interact. energy: -0.007
local terms energy: -156.924813
where:
bonds (distance) C4'-P energy: -31.127
bonds (distance) P-C4' energy: -23.390
flat angles C4'-P-C4' energy: -32.912
flat angles P-C4'-P energy: -22.509
tors. eta vs tors. theta energy: -46.988
Dist. restrs. and SS energy: 0.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 110
Temperature: 1.100000
Total energy: -536.771225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.771225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.961769 (E_RNA)
where:
Base-Base interactions energy: -382.191
where: short stacking energy: -147.829
Base-Backbone interact. energy: -0.031
local terms energy: -156.487248
where:
bonds (distance) C4'-P energy: -30.801
bonds (distance) P-C4' energy: -26.447
flat angles C4'-P-C4' energy: -28.677
flat angles P-C4'-P energy: -24.092
tors. eta vs tors. theta energy: -46.470
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.747 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 110
Temperature: 1.150000
Total energy: -521.251147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.251147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.415110 (E_RNA)
where:
Base-Base interactions energy: -377.427
where: short stacking energy: -147.161
Base-Backbone interact. energy: -0.002
local terms energy: -143.986191
where:
bonds (distance) C4'-P energy: -25.117
bonds (distance) P-C4' energy: -22.051
flat angles C4'-P-C4' energy: -32.561
flat angles P-C4'-P energy: -18.803
tors. eta vs tors. theta energy: -45.454
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 110
Temperature: 1.200000
Total energy: -517.827907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.827907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.162446 (E_RNA)
where:
Base-Base interactions energy: -365.964
where: short stacking energy: -144.800
Base-Backbone interact. energy: -0.190
local terms energy: -152.007667
where:
bonds (distance) C4'-P energy: -25.617
bonds (distance) P-C4' energy: -26.380
flat angles C4'-P-C4' energy: -30.028
flat angles P-C4'-P energy: -25.707
tors. eta vs tors. theta energy: -44.275
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 110
Temperature: 1.250000
Total energy: -516.143226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.143226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.685063 (E_RNA)
where:
Base-Base interactions energy: -372.029
where: short stacking energy: -140.125
Base-Backbone interact. energy: -0.244
local terms energy: -144.412237
where:
bonds (distance) C4'-P energy: -29.721
bonds (distance) P-C4' energy: -23.289
flat angles C4'-P-C4' energy: -29.191
flat angles P-C4'-P energy: -16.218
tors. eta vs tors. theta energy: -45.994
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: 9, replica: 4
=====================================
Write number: 110
Temperature: 1.300000
Total energy: -512.737387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.737387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.050424 (E_RNA)
where:
Base-Base interactions energy: -362.341
where: short stacking energy: -137.774
Base-Backbone interact. energy: 3.948
local terms energy: -154.657930
where:
bonds (distance) C4'-P energy: -32.050
bonds (distance) P-C4' energy: -26.572
flat angles C4'-P-C4' energy: -30.475
flat angles P-C4'-P energy: -21.229
tors. eta vs tors. theta energy: -44.331
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 110
Temperature: 1.350000
Total energy: -436.341128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.341128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.486048 (E_RNA)
where:
Base-Base interactions energy: -315.662
where: short stacking energy: -120.625
Base-Backbone interact. energy: 1.022
local terms energy: -122.845733
where:
bonds (distance) C4'-P energy: -17.050
bonds (distance) P-C4' energy: -23.926
flat angles C4'-P-C4' energy: -27.084
flat angles P-C4'-P energy: -18.752
tors. eta vs tors. theta energy: -36.035
Dist. restrs. and SS energy: 1.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 111
Temperature: 0.900000
Total energy: -570.707824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.707824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.524900 (E_RNA)
where:
Base-Base interactions energy: -403.269
where: short stacking energy: -158.056
Base-Backbone interact. energy: -0.002
local terms energy: -168.253555
where:
bonds (distance) C4'-P energy: -29.145
bonds (distance) P-C4' energy: -31.800
flat angles C4'-P-C4' energy: -32.571
flat angles P-C4'-P energy: -25.664
tors. eta vs tors. theta energy: -49.073
Dist. restrs. and SS energy: 0.817 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 111
Temperature: 0.950000
Total energy: -567.257663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.257663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.517302 (E_RNA)
where:
Base-Base interactions energy: -393.622
where: short stacking energy: -156.031
Base-Backbone interact. energy: -0.049
local terms energy: -173.845850
where:
bonds (distance) C4'-P energy: -29.799
bonds (distance) P-C4' energy: -32.198
flat angles C4'-P-C4' energy: -33.082
flat angles P-C4'-P energy: -28.618
tors. eta vs tors. theta energy: -50.149
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 111
Temperature: 1.000000
Total energy: -549.944943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.944943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.186875 (E_RNA)
where:
Base-Base interactions energy: -389.056
where: short stacking energy: -156.104
Base-Backbone interact. energy: -0.006
local terms energy: -161.124955
where:
bonds (distance) C4'-P energy: -25.287
bonds (distance) P-C4' energy: -27.731
flat angles C4'-P-C4' energy: -32.347
flat angles P-C4'-P energy: -25.152
tors. eta vs tors. theta energy: -50.608
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 111
Temperature: 1.050000
Total energy: -544.818238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.818238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.199060 (E_RNA)
where:
Base-Base interactions energy: -387.531
where: short stacking energy: -150.716
Base-Backbone interact. energy: -0.007
local terms energy: -157.661204
where:
bonds (distance) C4'-P energy: -31.266
bonds (distance) P-C4' energy: -29.389
flat angles C4'-P-C4' energy: -30.156
flat angles P-C4'-P energy: -20.183
tors. eta vs tors. theta energy: -46.667
Dist. restrs. and SS energy: 0.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 111
Temperature: 1.100000
Total energy: -538.046195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.046195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.584514 (E_RNA)
where:
Base-Base interactions energy: -390.970
where: short stacking energy: -161.290
Base-Backbone interact. energy: -0.000
local terms energy: -147.699831
where:
bonds (distance) C4'-P energy: -26.099
bonds (distance) P-C4' energy: -24.809
flat angles C4'-P-C4' energy: -27.825
flat angles P-C4'-P energy: -20.614
tors. eta vs tors. theta energy: -48.353
Dist. restrs. and SS energy: 0.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 111
Temperature: 1.150000
Total energy: -524.344565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.344565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.913414 (E_RNA)
where:
Base-Base interactions energy: -376.619
where: short stacking energy: -150.368
Base-Backbone interact. energy: -0.002
local terms energy: -148.291633
where:
bonds (distance) C4'-P energy: -21.258
bonds (distance) P-C4' energy: -27.885
flat angles C4'-P-C4' energy: -28.055
flat angles P-C4'-P energy: -22.363
tors. eta vs tors. theta energy: -48.730
Dist. restrs. and SS energy: 0.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 111
Temperature: 1.200000
Total energy: -521.448244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.448244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.715088 (E_RNA)
where:
Base-Base interactions energy: -371.235
where: short stacking energy: -139.336
Base-Backbone interact. energy: -0.047
local terms energy: -151.196505
where:
bonds (distance) C4'-P energy: -23.539
bonds (distance) P-C4' energy: -34.043
flat angles C4'-P-C4' energy: -29.372
flat angles P-C4'-P energy: -17.408
tors. eta vs tors. theta energy: -46.834
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.764 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 111
Temperature: 1.250000
Total energy: -508.563051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.563051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.815190 (E_RNA)
where:
Base-Base interactions energy: -358.516
where: short stacking energy: -139.547
Base-Backbone interact. energy: -0.255
local terms energy: -150.044334
where:
bonds (distance) C4'-P energy: -23.511
bonds (distance) P-C4' energy: -27.284
flat angles C4'-P-C4' energy: -29.188
flat angles P-C4'-P energy: -22.394
tors. eta vs tors. theta energy: -47.667
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 111
Temperature: 1.300000
Total energy: -495.424731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.424731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.029974 (E_RNA)
where:
Base-Base interactions energy: -367.864
where: short stacking energy: -142.232
Base-Backbone interact. energy: -0.030
local terms energy: -130.083355
where:
bonds (distance) C4'-P energy: -23.089
bonds (distance) P-C4' energy: -16.770
flat angles C4'-P-C4' energy: -26.401
flat angles P-C4'-P energy: -17.197
tors. eta vs tors. theta energy: -46.627
Dist. restrs. and SS energy: 0.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.947 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 111
Temperature: 1.350000
Total energy: -413.435960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.435960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.742246 (E_RNA)
where:
Base-Base interactions energy: -314.435
where: short stacking energy: -113.070
Base-Backbone interact. energy: 1.185
local terms energy: -101.492986
where:
bonds (distance) C4'-P energy: -13.799
bonds (distance) P-C4' energy: -20.330
flat angles C4'-P-C4' energy: -23.275
flat angles P-C4'-P energy: -14.665
tors. eta vs tors. theta energy: -29.424
Dist. restrs. and SS energy: 1.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 112
Temperature: 0.900000
Total energy: -562.882356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.882356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.128587 (E_RNA)
where:
Base-Base interactions energy: -399.592
where: short stacking energy: -160.032
Base-Backbone interact. energy: -0.003
local terms energy: -163.533543
where:
bonds (distance) C4'-P energy: -28.365
bonds (distance) P-C4' energy: -30.319
flat angles C4'-P-C4' energy: -31.540
flat angles P-C4'-P energy: -24.189
tors. eta vs tors. theta energy: -49.120
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 112
Temperature: 0.950000
Total energy: -568.632189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.632189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.751924 (E_RNA)
where:
Base-Base interactions energy: -398.581
where: short stacking energy: -158.500
Base-Backbone interact. energy: -0.070
local terms energy: -170.101504
where:
bonds (distance) C4'-P energy: -28.011
bonds (distance) P-C4' energy: -35.921
flat angles C4'-P-C4' energy: -32.661
flat angles P-C4'-P energy: -25.855
tors. eta vs tors. theta energy: -47.654
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 112
Temperature: 1.000000
Total energy: -562.656931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.656931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.698447 (E_RNA)
where:
Base-Base interactions energy: -398.987
where: short stacking energy: -156.257
Base-Backbone interact. energy: 0.259
local terms energy: -163.971144
where:
bonds (distance) C4'-P energy: -27.925
bonds (distance) P-C4' energy: -32.136
flat angles C4'-P-C4' energy: -31.693
flat angles P-C4'-P energy: -24.003
tors. eta vs tors. theta energy: -48.215
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: 2
=====================================
Write number: 112
Temperature: 1.050000
Total energy: -550.777791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.777791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.045324 (E_RNA)
where:
Base-Base interactions energy: -391.729
where: short stacking energy: -158.447
Base-Backbone interact. energy: -0.001
local terms energy: -159.314731
where:
bonds (distance) C4'-P energy: -24.764
bonds (distance) P-C4' energy: -30.755
flat angles C4'-P-C4' energy: -29.519
flat angles P-C4'-P energy: -22.537
tors. eta vs tors. theta energy: -51.740
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 112
Temperature: 1.100000
Total energy: -531.977365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.977365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.186433 (E_RNA)
where:
Base-Base interactions energy: -386.715
where: short stacking energy: -154.802
Base-Backbone interact. energy: -0.001
local terms energy: -145.470763
where:
bonds (distance) C4'-P energy: -24.492
bonds (distance) P-C4' energy: -19.876
flat angles C4'-P-C4' energy: -31.604
flat angles P-C4'-P energy: -21.670
tors. eta vs tors. theta energy: -47.828
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 112
Temperature: 1.150000
Total energy: -530.115998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.115998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.461369 (E_RNA)
where:
Base-Base interactions energy: -375.144
where: short stacking energy: -145.925
Base-Backbone interact. energy: -0.003
local terms energy: -155.689832
where:
bonds (distance) C4'-P energy: -25.820
bonds (distance) P-C4' energy: -33.483
flat angles C4'-P-C4' energy: -29.343
flat angles P-C4'-P energy: -24.404
tors. eta vs tors. theta energy: -42.640
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 112
Temperature: 1.200000
Total energy: -523.330723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.330723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.331048 (E_RNA)
where:
Base-Base interactions energy: -379.321
where: short stacking energy: -148.476
Base-Backbone interact. energy: -0.853
local terms energy: -144.157818
where:
bonds (distance) C4'-P energy: -24.180
bonds (distance) P-C4' energy: -25.758
flat angles C4'-P-C4' energy: -28.498
flat angles P-C4'-P energy: -20.469
tors. eta vs tors. theta energy: -45.254
Dist. restrs. and SS energy: 1.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 112
Temperature: 1.250000
Total energy: -521.256157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.256157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.824698 (E_RNA)
where:
Base-Base interactions energy: -373.432
where: short stacking energy: -145.079
Base-Backbone interact. energy: -0.010
local terms energy: -148.602143
where:
bonds (distance) C4'-P energy: -21.945
bonds (distance) P-C4' energy: -26.365
flat angles C4'-P-C4' energy: -31.482
flat angles P-C4'-P energy: -21.750
tors. eta vs tors. theta energy: -47.060
Dist. restrs. and SS energy: 0.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 112
Temperature: 1.300000
Total energy: -485.143359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.143359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.382811 (E_RNA)
where:
Base-Base interactions energy: -354.036
where: short stacking energy: -132.102
Base-Backbone interact. energy: -0.158
local terms energy: -131.268831
where:
bonds (distance) C4'-P energy: -21.784
bonds (distance) P-C4' energy: -27.004
flat angles C4'-P-C4' energy: -23.697
flat angles P-C4'-P energy: -22.040
tors. eta vs tors. theta energy: -36.745
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 112
Temperature: 1.350000
Total energy: -446.325507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.325507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.257740 (E_RNA)
where:
Base-Base interactions energy: -337.775
where: short stacking energy: -127.545
Base-Backbone interact. energy: 1.588
local terms energy: -111.070893
where:
bonds (distance) C4'-P energy: -24.843
bonds (distance) P-C4' energy: -26.490
flat angles C4'-P-C4' energy: -17.572
flat angles P-C4'-P energy: -10.013
tors. eta vs tors. theta energy: -32.154
Dist. restrs. and SS energy: 0.932 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 113
Temperature: 0.900000
Total energy: -558.486127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.486127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.733787 (E_RNA)
where:
Base-Base interactions energy: -393.410
where: short stacking energy: -150.895
Base-Backbone interact. energy: -0.239
local terms energy: -165.084755
where:
bonds (distance) C4'-P energy: -28.499
bonds (distance) P-C4' energy: -29.981
flat angles C4'-P-C4' energy: -34.656
flat angles P-C4'-P energy: -24.832
tors. eta vs tors. theta energy: -47.116
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 113
Temperature: 0.950000
Total energy: -553.539377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.539377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.723970 (E_RNA)
where:
Base-Base interactions energy: -395.531
where: short stacking energy: -157.528
Base-Backbone interact. energy: -0.290
local terms energy: -157.903148
where:
bonds (distance) C4'-P energy: -23.285
bonds (distance) P-C4' energy: -30.230
flat angles C4'-P-C4' energy: -33.821
flat angles P-C4'-P energy: -24.083
tors. eta vs tors. theta energy: -46.483
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 113
Temperature: 1.000000
Total energy: -559.498468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.498468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.629221 (E_RNA)
where:
Base-Base interactions energy: -397.528
where: short stacking energy: -154.329
Base-Backbone interact. energy: -0.019
local terms energy: -162.082820
where:
bonds (distance) C4'-P energy: -27.823
bonds (distance) P-C4' energy: -27.470
flat angles C4'-P-C4' energy: -33.883
flat angles P-C4'-P energy: -26.949
tors. eta vs tors. theta energy: -45.959
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 113
Temperature: 1.050000
Total energy: -542.629402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.629402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.364575 (E_RNA)
where:
Base-Base interactions energy: -382.607
where: short stacking energy: -150.537
Base-Backbone interact. energy: -0.018
local terms energy: -160.739487
where:
bonds (distance) C4'-P energy: -31.803
bonds (distance) P-C4' energy: -30.348
flat angles C4'-P-C4' energy: -28.534
flat angles P-C4'-P energy: -20.532
tors. eta vs tors. theta energy: -49.523
Dist. restrs. and SS energy: 0.735 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 113
Temperature: 1.100000
Total energy: -537.338648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.338648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.771722 (E_RNA)
where:
Base-Base interactions energy: -383.793
where: short stacking energy: -148.189
Base-Backbone interact. energy: -0.157
local terms energy: -153.821729
where:
bonds (distance) C4'-P energy: -22.257
bonds (distance) P-C4' energy: -25.871
flat angles C4'-P-C4' energy: -32.446
flat angles P-C4'-P energy: -25.567
tors. eta vs tors. theta energy: -47.681
Dist. restrs. and SS energy: 0.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 113
Temperature: 1.150000
Total energy: -532.582397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.582397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.085498 (E_RNA)
where:
Base-Base interactions energy: -376.275
where: short stacking energy: -151.067
Base-Backbone interact. energy: -0.022
local terms energy: -156.788705
where:
bonds (distance) C4'-P energy: -19.204
bonds (distance) P-C4' energy: -31.691
flat angles C4'-P-C4' energy: -32.454
flat angles P-C4'-P energy: -25.768
tors. eta vs tors. theta energy: -47.671
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: 8
=====================================
Write number: 113
Temperature: 1.200000
Total energy: -505.753402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.753402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.464559 (E_RNA)
where:
Base-Base interactions energy: -360.221
where: short stacking energy: -139.867
Base-Backbone interact. energy: 0.066
local terms energy: -146.310046
where:
bonds (distance) C4'-P energy: -24.037
bonds (distance) P-C4' energy: -30.760
flat angles C4'-P-C4' energy: -29.241
flat angles P-C4'-P energy: -18.754
tors. eta vs tors. theta energy: -43.518
Dist. restrs. and SS energy: 0.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 113
Temperature: 1.250000
Total energy: -497.488863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.488863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.771060 (E_RNA)
where:
Base-Base interactions energy: -370.682
where: short stacking energy: -142.070
Base-Backbone interact. energy: -0.034
local terms energy: -127.055678
where:
bonds (distance) C4'-P energy: -14.265
bonds (distance) P-C4' energy: -21.785
flat angles C4'-P-C4' energy: -27.781
flat angles P-C4'-P energy: -18.022
tors. eta vs tors. theta energy: -45.202
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 113
Temperature: 1.300000
Total energy: -490.139976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.139976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.240537 (E_RNA)
where:
Base-Base interactions energy: -353.332
where: short stacking energy: -137.049
Base-Backbone interact. energy: -0.001
local terms energy: -140.104017
where:
bonds (distance) C4'-P energy: -24.703
bonds (distance) P-C4' energy: -22.627
flat angles C4'-P-C4' energy: -32.105
flat angles P-C4'-P energy: -22.969
tors. eta vs tors. theta energy: -37.701
Dist. restrs. and SS energy: 3.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 113
Temperature: 1.350000
Total energy: -441.158267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.158267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.968260 (E_RNA)
where:
Base-Base interactions energy: -328.411
where: short stacking energy: -120.957
Base-Backbone interact. energy: 0.115
local terms energy: -114.672456
where:
bonds (distance) C4'-P energy: -20.602
bonds (distance) P-C4' energy: -18.334
flat angles C4'-P-C4' energy: -25.868
flat angles P-C4'-P energy: -16.354
tors. eta vs tors. theta energy: -33.515
Dist. restrs. and SS energy: 1.810 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 114
Temperature: 0.900000
Total energy: -564.581732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.581732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.708424 (E_RNA)
where:
Base-Base interactions energy: -403.531
where: short stacking energy: -162.991
Base-Backbone interact. energy: -0.008
local terms energy: -161.169747
where:
bonds (distance) C4'-P energy: -33.231
bonds (distance) P-C4' energy: -22.741
flat angles C4'-P-C4' energy: -31.508
flat angles P-C4'-P energy: -22.071
tors. eta vs tors. theta energy: -51.618
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 114
Temperature: 0.950000
Total energy: -556.617443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.617443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.816688 (E_RNA)
where:
Base-Base interactions energy: -399.357
where: short stacking energy: -155.388
Base-Backbone interact. energy: -0.539
local terms energy: -157.282164
where:
bonds (distance) C4'-P energy: -25.614
bonds (distance) P-C4' energy: -27.884
flat angles C4'-P-C4' energy: -33.163
flat angles P-C4'-P energy: -24.275
tors. eta vs tors. theta energy: -46.346
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 114
Temperature: 1.000000
Total energy: -552.522255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.522255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.236242 (E_RNA)
where:
Base-Base interactions energy: -395.030
where: short stacking energy: -151.668
Base-Backbone interact. energy: -0.001
local terms energy: -158.205099
where:
bonds (distance) C4'-P energy: -26.483
bonds (distance) P-C4' energy: -28.102
flat angles C4'-P-C4' energy: -30.557
flat angles P-C4'-P energy: -23.811
tors. eta vs tors. theta energy: -49.253
Dist. restrs. and SS energy: 0.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 114
Temperature: 1.050000
Total energy: -545.155470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.155470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.378763 (E_RNA)
where:
Base-Base interactions energy: -392.992
where: short stacking energy: -150.939
Base-Backbone interact. energy: -0.272
local terms energy: -152.115073
where:
bonds (distance) C4'-P energy: -25.814
bonds (distance) P-C4' energy: -32.003
flat angles C4'-P-C4' energy: -26.758
flat angles P-C4'-P energy: -18.998
tors. eta vs tors. theta energy: -48.542
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: 114
Temperature: 1.100000
Total energy: -536.367664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.367664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.039600 (E_RNA)
where:
Base-Base interactions energy: -384.539
where: short stacking energy: -154.693
Base-Backbone interact. energy: -0.289
local terms energy: -152.210998
where:
bonds (distance) C4'-P energy: -27.730
bonds (distance) P-C4' energy: -26.592
flat angles C4'-P-C4' energy: -27.871
flat angles P-C4'-P energy: -24.445
tors. eta vs tors. theta energy: -45.572
Dist. restrs. and SS energy: 0.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 114
Temperature: 1.150000
Total energy: -526.017503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.017503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.069616 (E_RNA)
where:
Base-Base interactions energy: -380.909
where: short stacking energy: -148.417
Base-Backbone interact. energy: -0.239
local terms energy: -144.922154
where:
bonds (distance) C4'-P energy: -25.592
bonds (distance) P-C4' energy: -25.254
flat angles C4'-P-C4' energy: -30.627
flat angles P-C4'-P energy: -17.941
tors. eta vs tors. theta energy: -45.508
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: 7, replica: 8
=====================================
Write number: 114
Temperature: 1.200000
Total energy: -503.973095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.973095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.427444 (E_RNA)
where:
Base-Base interactions energy: -371.722
where: short stacking energy: -144.486
Base-Backbone interact. energy: -0.596
local terms energy: -132.109449
where:
bonds (distance) C4'-P energy: -18.735
bonds (distance) P-C4' energy: -27.254
flat angles C4'-P-C4' energy: -18.216
flat angles P-C4'-P energy: -20.941
tors. eta vs tors. theta energy: -46.963
Dist. restrs. and SS energy: 0.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 114
Temperature: 1.250000
Total energy: -495.907629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.907629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.459684 (E_RNA)
where:
Base-Base interactions energy: -370.814
where: short stacking energy: -143.054
Base-Backbone interact. energy: -0.237
local terms energy: -125.519624
where:
bonds (distance) C4'-P energy: -16.455
bonds (distance) P-C4' energy: -15.101
flat angles C4'-P-C4' energy: -25.235
flat angles P-C4'-P energy: -25.367
tors. eta vs tors. theta energy: -43.361
Dist. restrs. and SS energy: 0.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 114
Temperature: 1.300000
Total energy: -483.481100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.481100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.106837 (E_RNA)
where:
Base-Base interactions energy: -349.372
where: short stacking energy: -132.437
Base-Backbone interact. energy: 0.050
local terms energy: -135.778140
where:
bonds (distance) C4'-P energy: -17.173
bonds (distance) P-C4' energy: -31.725
flat angles C4'-P-C4' energy: -20.917
flat angles P-C4'-P energy: -26.013
tors. eta vs tors. theta energy: -39.950
Dist. restrs. and SS energy: 0.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.993 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 114
Temperature: 1.350000
Total energy: -429.581818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.581818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.043005 (E_RNA)
where:
Base-Base interactions energy: -315.742
where: short stacking energy: -114.020
Base-Backbone interact. energy: -0.109
local terms energy: -114.192631
where:
bonds (distance) C4'-P energy: -19.107
bonds (distance) P-C4' energy: -21.675
flat angles C4'-P-C4' energy: -27.204
flat angles P-C4'-P energy: -15.717
tors. eta vs tors. theta energy: -30.490
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 115
Temperature: 0.900000
Total energy: -563.385239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.385239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.488992 (E_RNA)
where:
Base-Base interactions energy: -410.026
where: short stacking energy: -161.975
Base-Backbone interact. energy: -0.003
local terms energy: -153.459707
where:
bonds (distance) C4'-P energy: -29.143
bonds (distance) P-C4' energy: -25.334
flat angles C4'-P-C4' energy: -31.865
flat angles P-C4'-P energy: -19.457
tors. eta vs tors. theta energy: -47.660
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 115
Temperature: 0.950000
Total energy: -555.731818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.731818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.157342 (E_RNA)
where:
Base-Base interactions energy: -388.870
where: short stacking energy: -151.716
Base-Backbone interact. energy: -0.001
local terms energy: -167.286409
where:
bonds (distance) C4'-P energy: -31.562
bonds (distance) P-C4' energy: -28.289
flat angles C4'-P-C4' energy: -35.823
flat angles P-C4'-P energy: -22.993
tors. eta vs tors. theta energy: -48.619
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: 3, replica: 7
=====================================
Write number: 115
Temperature: 1.000000
Total energy: -555.558184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.558184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.946971 (E_RNA)
where:
Base-Base interactions energy: -395.451
where: short stacking energy: -160.775
Base-Backbone interact. energy: -0.123
local terms energy: -160.373584
where:
bonds (distance) C4'-P energy: -27.192
bonds (distance) P-C4' energy: -30.326
flat angles C4'-P-C4' energy: -32.460
flat angles P-C4'-P energy: -23.101
tors. eta vs tors. theta energy: -47.295
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 115
Temperature: 1.050000
Total energy: -535.854316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.854316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.027930 (E_RNA)
where:
Base-Base interactions energy: -388.784
where: short stacking energy: -151.320
Base-Backbone interact. energy: -0.322
local terms energy: -147.113483
where:
bonds (distance) C4'-P energy: -25.489
bonds (distance) P-C4' energy: -26.426
flat angles C4'-P-C4' energy: -30.566
flat angles P-C4'-P energy: -17.514
tors. eta vs tors. theta energy: -47.118
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 115
Temperature: 1.100000
Total energy: -543.587644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.587644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.835949 (E_RNA)
where:
Base-Base interactions energy: -389.886
where: short stacking energy: -154.564
Base-Backbone interact. energy: -0.017
local terms energy: -153.932550
where:
bonds (distance) C4'-P energy: -24.893
bonds (distance) P-C4' energy: -27.895
flat angles C4'-P-C4' energy: -30.442
flat angles P-C4'-P energy: -20.626
tors. eta vs tors. theta energy: -50.075
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 115
Temperature: 1.150000
Total energy: -527.098443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.098443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.247489 (E_RNA)
where:
Base-Base interactions energy: -380.052
where: short stacking energy: -148.119
Base-Backbone interact. energy: -0.006
local terms energy: -147.190033
where:
bonds (distance) C4'-P energy: -24.304
bonds (distance) P-C4' energy: -29.215
flat angles C4'-P-C4' energy: -26.434
flat angles P-C4'-P energy: -23.321
tors. eta vs tors. theta energy: -43.916
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 115
Temperature: 1.200000
Total energy: -503.283223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.283223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.885275 (E_RNA)
where:
Base-Base interactions energy: -369.808
where: short stacking energy: -144.607
Base-Backbone interact. energy: -0.666
local terms energy: -133.412148
where:
bonds (distance) C4'-P energy: -21.543
bonds (distance) P-C4' energy: -24.573
flat angles C4'-P-C4' energy: -25.187
flat angles P-C4'-P energy: -16.735
tors. eta vs tors. theta energy: -45.374
Dist. restrs. and SS energy: 0.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 115
Temperature: 1.250000
Total energy: -497.868484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.868484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.566195 (E_RNA)
where:
Base-Base interactions energy: -359.037
where: short stacking energy: -136.472
Base-Backbone interact. energy: -0.444
local terms energy: -139.085888
where:
bonds (distance) C4'-P energy: -25.783
bonds (distance) P-C4' energy: -22.361
flat angles C4'-P-C4' energy: -32.501
flat angles P-C4'-P energy: -15.273
tors. eta vs tors. theta energy: -43.167
Dist. restrs. and SS energy: 0.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 115
Temperature: 1.300000
Total energy: -500.991243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.991243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.238618 (E_RNA)
where:
Base-Base interactions energy: -361.724
where: short stacking energy: -136.023
Base-Backbone interact. energy: -0.636
local terms energy: -138.878500
where:
bonds (distance) C4'-P energy: -21.806
bonds (distance) P-C4' energy: -27.219
flat angles C4'-P-C4' energy: -25.470
flat angles P-C4'-P energy: -20.735
tors. eta vs tors. theta energy: -43.649
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 115
Temperature: 1.350000
Total energy: -425.484571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.484571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.316887 (E_RNA)
where:
Base-Base interactions energy: -307.229
where: short stacking energy: -111.859
Base-Backbone interact. energy: -0.197
local terms energy: -119.891099
where:
bonds (distance) C4'-P energy: -18.030
bonds (distance) P-C4' energy: -17.874
flat angles C4'-P-C4' energy: -30.334
flat angles P-C4'-P energy: -18.531
tors. eta vs tors. theta energy: -35.124
Dist. restrs. and SS energy: 1.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 116
Temperature: 0.900000
Total energy: -556.328278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.328278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.489723 (E_RNA)
where:
Base-Base interactions energy: -393.427
where: short stacking energy: -156.500
Base-Backbone interact. energy: -0.000
local terms energy: -163.062909
where:
bonds (distance) C4'-P energy: -30.375
bonds (distance) P-C4' energy: -31.275
flat angles C4'-P-C4' energy: -32.750
flat angles P-C4'-P energy: -20.910
tors. eta vs tors. theta energy: -47.753
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 116
Temperature: 0.950000
Total energy: -551.499277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.499277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.799538 (E_RNA)
where:
Base-Base interactions energy: -397.250
where: short stacking energy: -151.683
Base-Backbone interact. energy: -0.001
local terms energy: -154.548627
where:
bonds (distance) C4'-P energy: -25.179
bonds (distance) P-C4' energy: -27.118
flat angles C4'-P-C4' energy: -31.487
flat angles P-C4'-P energy: -24.335
tors. eta vs tors. theta energy: -46.429
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 116
Temperature: 1.000000
Total energy: -550.410303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.410303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.134349 (E_RNA)
where:
Base-Base interactions energy: -391.787
where: short stacking energy: -157.664
Base-Backbone interact. energy: -0.014
local terms energy: -160.858213
where:
bonds (distance) C4'-P energy: -25.458
bonds (distance) P-C4' energy: -29.012
flat angles C4'-P-C4' energy: -32.152
flat angles P-C4'-P energy: -23.352
tors. eta vs tors. theta energy: -50.883
Dist. restrs. and SS energy: 0.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.525 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 116
Temperature: 1.050000
Total energy: -538.526929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.526929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.595349 (E_RNA)
where:
Base-Base interactions energy: -386.207
where: short stacking energy: -146.203
Base-Backbone interact. energy: -0.003
local terms energy: -152.386118
where:
bonds (distance) C4'-P energy: -28.812
bonds (distance) P-C4' energy: -23.414
flat angles C4'-P-C4' energy: -29.942
flat angles P-C4'-P energy: -24.273
tors. eta vs tors. theta energy: -45.946
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 116
Temperature: 1.100000
Total energy: -535.801926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.801926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.990699 (E_RNA)
where:
Base-Base interactions energy: -389.889
where: short stacking energy: -153.892
Base-Backbone interact. energy: -0.013
local terms energy: -146.473249
where:
bonds (distance) C4'-P energy: -25.146
bonds (distance) P-C4' energy: -26.914
flat angles C4'-P-C4' energy: -28.682
flat angles P-C4'-P energy: -19.845
tors. eta vs tors. theta energy: -45.885
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 116
Temperature: 1.150000
Total energy: -527.739858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.739858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.120453 (E_RNA)
where:
Base-Base interactions energy: -380.342
where: short stacking energy: -149.427
Base-Backbone interact. energy: -0.002
local terms energy: -147.776384
where:
bonds (distance) C4'-P energy: -25.825
bonds (distance) P-C4' energy: -27.154
flat angles C4'-P-C4' energy: -25.393
flat angles P-C4'-P energy: -22.562
tors. eta vs tors. theta energy: -46.843
Dist. restrs. and SS energy: 0.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 116
Temperature: 1.200000
Total energy: -499.076053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.076053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.430303 (E_RNA)
where:
Base-Base interactions energy: -357.994
where: short stacking energy: -139.818
Base-Backbone interact. energy: 0.184
local terms energy: -142.619807
where:
bonds (distance) C4'-P energy: -28.930
bonds (distance) P-C4' energy: -16.482
flat angles C4'-P-C4' energy: -27.873
flat angles P-C4'-P energy: -26.067
tors. eta vs tors. theta energy: -43.268
Dist. restrs. and SS energy: 1.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 116
Temperature: 1.250000
Total energy: -505.541053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.541053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.973689 (E_RNA)
where:
Base-Base interactions energy: -374.072
where: short stacking energy: -144.076
Base-Backbone interact. energy: -0.125
local terms energy: -132.416446
where:
bonds (distance) C4'-P energy: -23.569
bonds (distance) P-C4' energy: -21.075
flat angles C4'-P-C4' energy: -22.477
flat angles P-C4'-P energy: -19.846
tors. eta vs tors. theta energy: -45.451
Dist. restrs. and SS energy: 0.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 116
Temperature: 1.300000
Total energy: -489.463995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.463995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.632709 (E_RNA)
where:
Base-Base interactions energy: -346.938
where: short stacking energy: -139.828
Base-Backbone interact. energy: -0.427
local terms energy: -143.267532
where:
bonds (distance) C4'-P energy: -23.613
bonds (distance) P-C4' energy: -26.566
flat angles C4'-P-C4' energy: -26.379
flat angles P-C4'-P energy: -23.551
tors. eta vs tors. theta energy: -43.158
Dist. restrs. and SS energy: 1.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 116
Temperature: 1.350000
Total energy: -429.465602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.465602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.471651 (E_RNA)
where:
Base-Base interactions energy: -315.788
where: short stacking energy: -120.308
Base-Backbone interact. energy: 3.121
local terms energy: -120.805145
where:
bonds (distance) C4'-P energy: -21.939
bonds (distance) P-C4' energy: -20.063
flat angles C4'-P-C4' energy: -25.271
flat angles P-C4'-P energy: -20.976
tors. eta vs tors. theta energy: -32.556
Dist. restrs. and SS energy: 4.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 117
Temperature: 0.900000
Total energy: -566.206692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.206692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.399663 (E_RNA)
where:
Base-Base interactions energy: -402.600
where: short stacking energy: -158.911
Base-Backbone interact. energy: -0.001
local terms energy: -163.797865
where:
bonds (distance) C4'-P energy: -26.789
bonds (distance) P-C4' energy: -27.251
flat angles C4'-P-C4' energy: -32.814
flat angles P-C4'-P energy: -26.548
tors. eta vs tors. theta energy: -50.396
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 117
Temperature: 0.950000
Total energy: -551.081418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.081418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.037871 (E_RNA)
where:
Base-Base interactions energy: -392.400
where: short stacking energy: -162.032
Base-Backbone interact. energy: 0.511
local terms energy: -160.149339
where:
bonds (distance) C4'-P energy: -24.103
bonds (distance) P-C4' energy: -30.103
flat angles C4'-P-C4' energy: -34.953
flat angles P-C4'-P energy: -22.442
tors. eta vs tors. theta energy: -48.549
Dist. restrs. and SS energy: 0.956 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 117
Temperature: 1.000000
Total energy: -555.931001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.931001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.244354 (E_RNA)
where:
Base-Base interactions energy: -391.446
where: short stacking energy: -150.706
Base-Backbone interact. energy: -0.001
local terms energy: -164.797226
where:
bonds (distance) C4'-P energy: -30.722
bonds (distance) P-C4' energy: -25.057
flat angles C4'-P-C4' energy: -31.935
flat angles P-C4'-P energy: -25.344
tors. eta vs tors. theta energy: -51.740
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 117
Temperature: 1.050000
Total energy: -540.364967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.364967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.691319 (E_RNA)
where:
Base-Base interactions energy: -387.762
where: short stacking energy: -152.891
Base-Backbone interact. energy: -0.370
local terms energy: -152.558832
where:
bonds (distance) C4'-P energy: -25.623
bonds (distance) P-C4' energy: -23.760
flat angles C4'-P-C4' energy: -30.997
flat angles P-C4'-P energy: -23.416
tors. eta vs tors. theta energy: -48.762
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 117
Temperature: 1.100000
Total energy: -529.634240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.634240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.904317 (E_RNA)
where:
Base-Base interactions energy: -387.366
where: short stacking energy: -152.492
Base-Backbone interact. energy: -0.004
local terms energy: -142.534825
where:
bonds (distance) C4'-P energy: -15.290
bonds (distance) P-C4' energy: -30.626
flat angles C4'-P-C4' energy: -27.146
flat angles P-C4'-P energy: -19.166
tors. eta vs tors. theta energy: -50.306
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: 10
=====================================
Write number: 117
Temperature: 1.150000
Total energy: -527.558118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.558118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.817274 (E_RNA)
where:
Base-Base interactions energy: -377.071
where: short stacking energy: -143.881
Base-Backbone interact. energy: -0.002
local terms energy: -150.744173
where:
bonds (distance) C4'-P energy: -24.723
bonds (distance) P-C4' energy: -29.728
flat angles C4'-P-C4' energy: -25.673
flat angles P-C4'-P energy: -24.123
tors. eta vs tors. theta energy: -46.497
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 117
Temperature: 1.200000
Total energy: -502.371410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.371410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.221002 (E_RNA)
where:
Base-Base interactions energy: -365.019
where: short stacking energy: -135.981
Base-Backbone interact. energy: -0.049
local terms energy: -138.709053
where:
bonds (distance) C4'-P energy: -25.627
bonds (distance) P-C4' energy: -24.546
flat angles C4'-P-C4' energy: -25.238
flat angles P-C4'-P energy: -22.203
tors. eta vs tors. theta energy: -41.095
Dist. restrs. and SS energy: 0.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 117
Temperature: 1.250000
Total energy: -504.789551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.789551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.398849 (E_RNA)
where:
Base-Base interactions energy: -357.931
where: short stacking energy: -145.266
Base-Backbone interact. energy: -0.077
local terms energy: -148.391284
where:
bonds (distance) C4'-P energy: -26.003
bonds (distance) P-C4' energy: -24.255
flat angles C4'-P-C4' energy: -29.916
flat angles P-C4'-P energy: -22.965
tors. eta vs tors. theta energy: -45.253
Dist. restrs. and SS energy: 1.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 117
Temperature: 1.300000
Total energy: -514.447915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.447915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.757591 (E_RNA)
where:
Base-Base interactions energy: -369.411
where: short stacking energy: -149.302
Base-Backbone interact. energy: -0.000
local terms energy: -145.346738
where:
bonds (distance) C4'-P energy: -19.524
bonds (distance) P-C4' energy: -26.263
flat angles C4'-P-C4' energy: -26.916
flat angles P-C4'-P energy: -25.562
tors. eta vs tors. theta energy: -47.082
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 117
Temperature: 1.350000
Total energy: -414.892646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.892646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.226534 (E_RNA)
where:
Base-Base interactions energy: -304.771
where: short stacking energy: -111.540
Base-Backbone interact. energy: -0.471
local terms energy: -112.984372
where:
bonds (distance) C4'-P energy: -11.869
bonds (distance) P-C4' energy: -26.110
flat angles C4'-P-C4' energy: -26.712
flat angles P-C4'-P energy: -16.655
tors. eta vs tors. theta energy: -31.638
Dist. restrs. and SS energy: 3.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 118
Temperature: 0.900000
Total energy: -565.021059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.021059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.457872 (E_RNA)
where:
Base-Base interactions energy: -405.428
where: short stacking energy: -165.457
Base-Backbone interact. energy: -0.698
local terms energy: -159.331198
where:
bonds (distance) C4'-P energy: -25.654
bonds (distance) P-C4' energy: -25.218
flat angles C4'-P-C4' energy: -33.331
flat angles P-C4'-P energy: -25.047
tors. eta vs tors. theta energy: -50.081
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 118
Temperature: 0.950000
Total energy: -557.129398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.129398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.409382 (E_RNA)
where:
Base-Base interactions energy: -397.132
where: short stacking energy: -157.393
Base-Backbone interact. energy: -0.280
local terms energy: -159.996713
where:
bonds (distance) C4'-P energy: -28.871
bonds (distance) P-C4' energy: -28.150
flat angles C4'-P-C4' energy: -30.029
flat angles P-C4'-P energy: -24.338
tors. eta vs tors. theta energy: -48.609
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 118
Temperature: 1.000000
Total energy: -546.995224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.995224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.334363 (E_RNA)
where:
Base-Base interactions energy: -385.611
where: short stacking energy: -158.346
Base-Backbone interact. energy: -0.002
local terms energy: -161.721903
where:
bonds (distance) C4'-P energy: -25.375
bonds (distance) P-C4' energy: -28.503
flat angles C4'-P-C4' energy: -35.046
flat angles P-C4'-P energy: -24.434
tors. eta vs tors. theta energy: -48.364
Dist. restrs. and SS energy: 0.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 118
Temperature: 1.050000
Total energy: -543.271853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.271853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.739819 (E_RNA)
where:
Base-Base interactions energy: -391.085
where: short stacking energy: -158.703
Base-Backbone interact. energy: -0.016
local terms energy: -152.638889
where:
bonds (distance) C4'-P energy: -25.111
bonds (distance) P-C4' energy: -28.588
flat angles C4'-P-C4' energy: -26.525
flat angles P-C4'-P energy: -24.188
tors. eta vs tors. theta energy: -48.226
Dist. restrs. and SS energy: 0.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 118
Temperature: 1.100000
Total energy: -532.366238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.366238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.929626 (E_RNA)
where:
Base-Base interactions energy: -380.729
where: short stacking energy: -150.924
Base-Backbone interact. energy: -0.022
local terms energy: -152.178099
where:
bonds (distance) C4'-P energy: -28.449
bonds (distance) P-C4' energy: -22.125
flat angles C4'-P-C4' energy: -30.903
flat angles P-C4'-P energy: -23.325
tors. eta vs tors. theta energy: -47.376
Dist. restrs. and SS energy: 0.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 118
Temperature: 1.150000
Total energy: -527.807009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.807009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.955228 (E_RNA)
where:
Base-Base interactions energy: -372.440
where: short stacking energy: -145.046
Base-Backbone interact. energy: -0.125
local terms energy: -155.390995
where:
bonds (distance) C4'-P energy: -26.938
bonds (distance) P-C4' energy: -26.767
flat angles C4'-P-C4' energy: -33.471
flat angles P-C4'-P energy: -20.466
tors. eta vs tors. theta energy: -47.749
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 118
Temperature: 1.200000
Total energy: -528.398886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.398886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.943102 (E_RNA)
where:
Base-Base interactions energy: -383.535
where: short stacking energy: -146.214
Base-Backbone interact. energy: -0.001
local terms energy: -145.406773
where:
bonds (distance) C4'-P energy: -22.111
bonds (distance) P-C4' energy: -23.723
flat angles C4'-P-C4' energy: -27.796
flat angles P-C4'-P energy: -23.298
tors. eta vs tors. theta energy: -48.479
Dist. restrs. and SS energy: 0.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 118
Temperature: 1.250000
Total energy: -510.784558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.784558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.591384 (E_RNA)
where:
Base-Base interactions energy: -368.887
where: short stacking energy: -139.391
Base-Backbone interact. energy: -0.309
local terms energy: -145.177073
where:
bonds (distance) C4'-P energy: -18.194
bonds (distance) P-C4' energy: -28.382
flat angles C4'-P-C4' energy: -32.783
flat angles P-C4'-P energy: -22.958
tors. eta vs tors. theta energy: -42.860
Dist. restrs. and SS energy: 0.807 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.782 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 118
Temperature: 1.300000
Total energy: -505.244764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.244764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.841137 (E_RNA)
where:
Base-Base interactions energy: -365.450
where: short stacking energy: -137.421
Base-Backbone interact. energy: -0.009
local terms energy: -140.381890
where:
bonds (distance) C4'-P energy: -25.833
bonds (distance) P-C4' energy: -26.721
flat angles C4'-P-C4' energy: -25.342
flat angles P-C4'-P energy: -17.283
tors. eta vs tors. theta energy: -45.203
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: 10, replica: 5
=====================================
Write number: 118
Temperature: 1.350000
Total energy: -385.681201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.681201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.230560 (E_RNA)
where:
Base-Base interactions energy: -279.538
where: short stacking energy: -91.428
Base-Backbone interact. energy: 2.764
local terms energy: -111.456614
where:
bonds (distance) C4'-P energy: -11.418
bonds (distance) P-C4' energy: -30.480
flat angles C4'-P-C4' energy: -25.142
flat angles P-C4'-P energy: -15.297
tors. eta vs tors. theta energy: -29.119
Dist. restrs. and SS energy: 2.549 (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: 1
=====================================
Write number: 119
Temperature: 0.900000
Total energy: -563.648507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.648507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.881220 (E_RNA)
where:
Base-Base interactions energy: -394.877
where: short stacking energy: -157.948
Base-Backbone interact. energy: -0.059
local terms energy: -168.944983
where:
bonds (distance) C4'-P energy: -29.901
bonds (distance) P-C4' energy: -30.543
flat angles C4'-P-C4' energy: -34.899
flat angles P-C4'-P energy: -24.230
tors. eta vs tors. theta energy: -49.371
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: 2
=====================================
Write number: 119
Temperature: 0.950000
Total energy: -556.059776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.059776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.343223 (E_RNA)
where:
Base-Base interactions energy: -395.601
where: short stacking energy: -152.747
Base-Backbone interact. energy: -0.242
local terms energy: -161.487352
where:
bonds (distance) C4'-P energy: -24.045
bonds (distance) P-C4' energy: -31.338
flat angles C4'-P-C4' energy: -34.829
flat angles P-C4'-P energy: -22.406
tors. eta vs tors. theta energy: -48.870
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.987 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 119
Temperature: 1.000000
Total energy: -555.966506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.966506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.042622 (E_RNA)
where:
Base-Base interactions energy: -394.100
where: short stacking energy: -156.274
Base-Backbone interact. energy: -0.004
local terms energy: -161.939108
where:
bonds (distance) C4'-P energy: -23.369
bonds (distance) P-C4' energy: -31.319
flat angles C4'-P-C4' energy: -33.894
flat angles P-C4'-P energy: -23.599
tors. eta vs tors. theta energy: -49.758
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 119
Temperature: 1.050000
Total energy: -539.617072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.617072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.903853 (E_RNA)
where:
Base-Base interactions energy: -389.649
where: short stacking energy: -154.739
Base-Backbone interact. energy: 0.141
local terms energy: -150.395727
where:
bonds (distance) C4'-P energy: -22.209
bonds (distance) P-C4' energy: -28.151
flat angles C4'-P-C4' energy: -30.657
flat angles P-C4'-P energy: -20.385
tors. eta vs tors. theta energy: -48.993
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 119
Temperature: 1.100000
Total energy: -547.179022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.179022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.521308 (E_RNA)
where:
Base-Base interactions energy: -392.255
where: short stacking energy: -153.230
Base-Backbone interact. energy: -0.002
local terms energy: -155.263928
where:
bonds (distance) C4'-P energy: -22.571
bonds (distance) P-C4' energy: -28.211
flat angles C4'-P-C4' energy: -31.600
flat angles P-C4'-P energy: -24.757
tors. eta vs tors. theta energy: -48.125
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 119
Temperature: 1.150000
Total energy: -527.733694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.733694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.570181 (E_RNA)
where:
Base-Base interactions energy: -384.654
where: short stacking energy: -148.185
Base-Backbone interact. energy: -0.160
local terms energy: -143.755818
where:
bonds (distance) C4'-P energy: -21.793
bonds (distance) P-C4' energy: -21.670
flat angles C4'-P-C4' energy: -28.604
flat angles P-C4'-P energy: -25.012
tors. eta vs tors. theta energy: -46.676
Dist. restrs. and SS energy: 0.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 119
Temperature: 1.200000
Total energy: -531.030913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.030913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.263069 (E_RNA)
where:
Base-Base interactions energy: -393.740
where: short stacking energy: -147.548
Base-Backbone interact. energy: -0.008
local terms energy: -137.514703
where:
bonds (distance) C4'-P energy: -24.070
bonds (distance) P-C4' energy: -24.057
flat angles C4'-P-C4' energy: -27.230
flat angles P-C4'-P energy: -19.065
tors. eta vs tors. theta energy: -43.093
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 119
Temperature: 1.250000
Total energy: -501.980984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.980984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.656753 (E_RNA)
where:
Base-Base interactions energy: -359.928
where: short stacking energy: -138.085
Base-Backbone interact. energy: -0.024
local terms energy: -143.269139
where:
bonds (distance) C4'-P energy: -17.777
bonds (distance) P-C4' energy: -26.872
flat angles C4'-P-C4' energy: -31.226
flat angles P-C4'-P energy: -23.303
tors. eta vs tors. theta energy: -44.091
Dist. restrs. and SS energy: 0.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 119
Temperature: 1.300000
Total energy: -501.249363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.249363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.665003 (E_RNA)
where:
Base-Base interactions energy: -368.815
where: short stacking energy: -142.100
Base-Backbone interact. energy: -0.448
local terms energy: -134.509098
where:
bonds (distance) C4'-P energy: -19.405
bonds (distance) P-C4' energy: -26.035
flat angles C4'-P-C4' energy: -23.878
flat angles P-C4'-P energy: -19.785
tors. eta vs tors. theta energy: -45.406
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.106 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 119
Temperature: 1.350000
Total energy: -408.044466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.044466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.753577 (E_RNA)
where:
Base-Base interactions energy: -289.421
where: short stacking energy: -112.936
Base-Backbone interact. energy: 1.936
local terms energy: -128.990160
where:
bonds (distance) C4'-P energy: -21.384
bonds (distance) P-C4' energy: -28.624
flat angles C4'-P-C4' energy: -28.249
flat angles P-C4'-P energy: -19.085
tors. eta vs tors. theta energy: -31.649
Dist. restrs. and SS energy: 7.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 120
Temperature: 0.900000
Total energy: -559.221545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.221545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.540605 (E_RNA)
where:
Base-Base interactions energy: -396.064
where: short stacking energy: -159.940
Base-Backbone interact. energy: -0.296
local terms energy: -163.180243
where:
bonds (distance) C4'-P energy: -29.082
bonds (distance) P-C4' energy: -30.002
flat angles C4'-P-C4' energy: -31.042
flat angles P-C4'-P energy: -25.600
tors. eta vs tors. theta energy: -47.455
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: 1
=====================================
Write number: 120
Temperature: 0.950000
Total energy: -559.052399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.052399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.501618 (E_RNA)
where:
Base-Base interactions energy: -400.789
where: short stacking energy: -163.084
Base-Backbone interact. energy: -0.619
local terms energy: -158.093720
where:
bonds (distance) C4'-P energy: -23.375
bonds (distance) P-C4' energy: -29.843
flat angles C4'-P-C4' energy: -30.213
flat angles P-C4'-P energy: -25.121
tors. eta vs tors. theta energy: -49.542
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 120
Temperature: 1.000000
Total energy: -547.391270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.391270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.531387 (E_RNA)
where:
Base-Base interactions energy: -397.454
where: short stacking energy: -148.841
Base-Backbone interact. energy: -0.004
local terms energy: -150.073009
where:
bonds (distance) C4'-P energy: -28.747
bonds (distance) P-C4' energy: -25.681
flat angles C4'-P-C4' energy: -23.065
flat angles P-C4'-P energy: -25.124
tors. eta vs tors. theta energy: -47.456
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 120
Temperature: 1.050000
Total energy: -540.651454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.651454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.033796 (E_RNA)
where:
Base-Base interactions energy: -392.493
where: short stacking energy: -157.050
Base-Backbone interact. energy: 3.978
local terms energy: -152.518939
where:
bonds (distance) C4'-P energy: -28.471
bonds (distance) P-C4' energy: -21.872
flat angles C4'-P-C4' energy: -30.833
flat angles P-C4'-P energy: -22.230
tors. eta vs tors. theta energy: -49.112
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 120
Temperature: 1.100000
Total energy: -533.252885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.252885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.756353 (E_RNA)
where:
Base-Base interactions energy: -393.251
where: short stacking energy: -153.239
Base-Backbone interact. energy: -0.748
local terms energy: -140.825305
where:
bonds (distance) C4'-P energy: -24.269
bonds (distance) P-C4' energy: -23.133
flat angles C4'-P-C4' energy: -28.309
flat angles P-C4'-P energy: -18.902
tors. eta vs tors. theta energy: -46.212
Dist. restrs. and SS energy: 0.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.068 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 120
Temperature: 1.150000
Total energy: -533.558899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.558899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.983776 (E_RNA)
where:
Base-Base interactions energy: -385.155
where: short stacking energy: -150.448
Base-Backbone interact. energy: -0.002
local terms energy: -148.826450
where:
bonds (distance) C4'-P energy: -23.349
bonds (distance) P-C4' energy: -27.069
flat angles C4'-P-C4' energy: -32.279
flat angles P-C4'-P energy: -17.727
tors. eta vs tors. theta energy: -48.402
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 120
Temperature: 1.200000
Total energy: -508.221591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.221591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.749875 (E_RNA)
where:
Base-Base interactions energy: -372.204
where: short stacking energy: -144.568
Base-Backbone interact. energy: -0.102
local terms energy: -136.699488
where:
bonds (distance) C4'-P energy: -21.509
bonds (distance) P-C4' energy: -27.596
flat angles C4'-P-C4' energy: -24.135
flat angles P-C4'-P energy: -20.449
tors. eta vs tors. theta energy: -43.011
Dist. restrs. and SS energy: 0.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 120
Temperature: 1.250000
Total energy: -514.893271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.893271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.051120 (E_RNA)
where:
Base-Base interactions energy: -373.315
where: short stacking energy: -138.212
Base-Backbone interact. energy: 0.627
local terms energy: -142.362858
where:
bonds (distance) C4'-P energy: -18.225
bonds (distance) P-C4' energy: -22.400
flat angles C4'-P-C4' energy: -30.682
flat angles P-C4'-P energy: -25.354
tors. eta vs tors. theta energy: -45.702
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 120
Temperature: 1.300000
Total energy: -497.280923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.280923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.819962 (E_RNA)
where:
Base-Base interactions energy: -373.144
where: short stacking energy: -144.056
Base-Backbone interact. energy: -0.063
local terms energy: -124.613368
where:
bonds (distance) C4'-P energy: -14.364
bonds (distance) P-C4' energy: -19.784
flat angles C4'-P-C4' energy: -25.845
flat angles P-C4'-P energy: -18.064
tors. eta vs tors. theta energy: -46.555
Dist. restrs. and SS energy: 0.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 120
Temperature: 1.350000
Total energy: -395.172564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.172564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.874148 (E_RNA)
where:
Base-Base interactions energy: -273.254
where: short stacking energy: -104.125
Base-Backbone interact. energy: 0.023
local terms energy: -125.643185
where:
bonds (distance) C4'-P energy: -15.182
bonds (distance) P-C4' energy: -27.908
flat angles C4'-P-C4' energy: -28.692
flat angles P-C4'-P energy: -17.065
tors. eta vs tors. theta energy: -36.796
Dist. restrs. and SS energy: 3.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 121
Temperature: 0.900000
Total energy: -562.426717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.426717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.009580 (E_RNA)
where:
Base-Base interactions energy: -400.212
where: short stacking energy: -159.326
Base-Backbone interact. energy: -0.003
local terms energy: -162.795168
where:
bonds (distance) C4'-P energy: -27.283
bonds (distance) P-C4' energy: -28.723
flat angles C4'-P-C4' energy: -32.725
flat angles P-C4'-P energy: -25.766
tors. eta vs tors. theta energy: -48.299
Dist. restrs. and SS energy: 0.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 121
Temperature: 0.950000
Total energy: -556.027221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.027221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.770372 (E_RNA)
where:
Base-Base interactions energy: -393.077
where: short stacking energy: -157.853
Base-Backbone interact. energy: -0.002
local terms energy: -163.970020
where:
bonds (distance) C4'-P energy: -24.877
bonds (distance) P-C4' energy: -28.677
flat angles C4'-P-C4' energy: -32.566
flat angles P-C4'-P energy: -26.167
tors. eta vs tors. theta energy: -51.683
Dist. restrs. and SS energy: 0.743 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 121
Temperature: 1.000000
Total energy: -546.544003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.544003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.047021 (E_RNA)
where:
Base-Base interactions energy: -391.488
where: short stacking energy: -159.160
Base-Backbone interact. energy: -0.003
local terms energy: -155.556266
where:
bonds (distance) C4'-P energy: -21.222
bonds (distance) P-C4' energy: -28.423
flat angles C4'-P-C4' energy: -32.039
flat angles P-C4'-P energy: -24.483
tors. eta vs tors. theta energy: -49.390
Dist. restrs. and SS energy: 0.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 121
Temperature: 1.050000
Total energy: -535.764467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.764467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.179758 (E_RNA)
where:
Base-Base interactions energy: -382.121
where: short stacking energy: -156.073
Base-Backbone interact. energy: -0.163
local terms energy: -153.895155
where:
bonds (distance) C4'-P energy: -25.479
bonds (distance) P-C4' energy: -28.980
flat angles C4'-P-C4' energy: -28.852
flat angles P-C4'-P energy: -22.918
tors. eta vs tors. theta energy: -47.665
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 121
Temperature: 1.100000
Total energy: -529.693407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.693407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.964818 (E_RNA)
where:
Base-Base interactions energy: -380.554
where: short stacking energy: -148.047
Base-Backbone interact. energy: -0.064
local terms energy: -149.346770
where:
bonds (distance) C4'-P energy: -23.689
bonds (distance) P-C4' energy: -28.104
flat angles C4'-P-C4' energy: -30.221
flat angles P-C4'-P energy: -18.229
tors. eta vs tors. theta energy: -49.105
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 121
Temperature: 1.150000
Total energy: -523.511167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.511167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.814065 (E_RNA)
where:
Base-Base interactions energy: -372.496
where: short stacking energy: -142.861
Base-Backbone interact. energy: -0.025
local terms energy: -152.639451
where:
bonds (distance) C4'-P energy: -32.167
bonds (distance) P-C4' energy: -29.079
flat angles C4'-P-C4' energy: -24.722
flat angles P-C4'-P energy: -18.927
tors. eta vs tors. theta energy: -47.744
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.346 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 121
Temperature: 1.200000
Total energy: -528.567023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.567023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.837842 (E_RNA)
where:
Base-Base interactions energy: -373.477
where: short stacking energy: -147.269
Base-Backbone interact. energy: -0.007
local terms energy: -155.354087
where:
bonds (distance) C4'-P energy: -27.685
bonds (distance) P-C4' energy: -28.904
flat angles C4'-P-C4' energy: -30.867
flat angles P-C4'-P energy: -18.305
tors. eta vs tors. theta energy: -49.593
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 121
Temperature: 1.250000
Total energy: -499.088927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.088927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.107904 (E_RNA)
where:
Base-Base interactions energy: -366.005
where: short stacking energy: -152.420
Base-Backbone interact. energy: -0.220
local terms energy: -135.167644
where:
bonds (distance) C4'-P energy: -22.680
bonds (distance) P-C4' energy: -22.329
flat angles C4'-P-C4' energy: -25.313
flat angles P-C4'-P energy: -20.684
tors. eta vs tors. theta energy: -44.162
Dist. restrs. and SS energy: 1.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.285 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 121
Temperature: 1.300000
Total energy: -500.651309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.651309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.160296 (E_RNA)
where:
Base-Base interactions energy: -364.368
where: short stacking energy: -136.039
Base-Backbone interact. energy: -0.068
local terms energy: -136.723890
where:
bonds (distance) C4'-P energy: -20.745
bonds (distance) P-C4' energy: -22.901
flat angles C4'-P-C4' energy: -30.799
flat angles P-C4'-P energy: -18.616
tors. eta vs tors. theta energy: -43.663
Dist. restrs. and SS energy: 0.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 121
Temperature: 1.350000
Total energy: -404.532928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.532928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.988037 (E_RNA)
where:
Base-Base interactions energy: -294.264
where: short stacking energy: -120.308
Base-Backbone interact. energy: -0.109
local terms energy: -116.614889
where:
bonds (distance) C4'-P energy: -22.666
bonds (distance) P-C4' energy: -26.213
flat angles C4'-P-C4' energy: -29.097
flat angles P-C4'-P energy: -5.166
tors. eta vs tors. theta energy: -33.473
Dist. restrs. and SS energy: 6.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 122
Temperature: 0.900000
Total energy: -568.914635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.914635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.942834 (E_RNA)
where:
Base-Base interactions energy: -407.946
where: short stacking energy: -160.687
Base-Backbone interact. energy: -0.001
local terms energy: -160.995270
where:
bonds (distance) C4'-P energy: -27.538
bonds (distance) P-C4' energy: -24.872
flat angles C4'-P-C4' energy: -34.590
flat angles P-C4'-P energy: -23.707
tors. eta vs tors. theta energy: -50.288
Dist. restrs. and SS energy: 0.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 122
Temperature: 0.950000
Total energy: -553.245196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.245196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.610694 (E_RNA)
where:
Base-Base interactions energy: -394.478
where: short stacking energy: -156.371
Base-Backbone interact. energy: -0.141
local terms energy: -159.346433
where:
bonds (distance) C4'-P energy: -29.965
bonds (distance) P-C4' energy: -26.317
flat angles C4'-P-C4' energy: -34.595
flat angles P-C4'-P energy: -20.619
tors. eta vs tors. theta energy: -47.852
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 122
Temperature: 1.000000
Total energy: -541.811138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.811138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.135539 (E_RNA)
where:
Base-Base interactions energy: -393.453
where: short stacking energy: -151.284
Base-Backbone interact. energy: -0.011
local terms energy: -148.671219
where:
bonds (distance) C4'-P energy: -19.454
bonds (distance) P-C4' energy: -29.522
flat angles C4'-P-C4' energy: -29.750
flat angles P-C4'-P energy: -24.805
tors. eta vs tors. theta energy: -45.140
Dist. restrs. and SS energy: 0.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 122
Temperature: 1.050000
Total energy: -533.550149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.550149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.129757 (E_RNA)
where:
Base-Base interactions energy: -386.189
where: short stacking energy: -153.182
Base-Backbone interact. energy: -0.002
local terms energy: -147.938388
where:
bonds (distance) C4'-P energy: -20.679
bonds (distance) P-C4' energy: -29.036
flat angles C4'-P-C4' energy: -33.356
flat angles P-C4'-P energy: -18.368
tors. eta vs tors. theta energy: -46.499
Dist. restrs. and SS energy: 0.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 122
Temperature: 1.100000
Total energy: -518.929519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.929519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.140644 (E_RNA)
where:
Base-Base interactions energy: -379.528
where: short stacking energy: -146.813
Base-Backbone interact. energy: -0.186
local terms energy: -141.871367
where:
bonds (distance) C4'-P energy: -24.266
bonds (distance) P-C4' energy: -22.327
flat angles C4'-P-C4' energy: -30.172
flat angles P-C4'-P energy: -21.470
tors. eta vs tors. theta energy: -43.636
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.444 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 122
Temperature: 1.150000
Total energy: -531.402135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.402135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.868964 (E_RNA)
where:
Base-Base interactions energy: -373.673
where: short stacking energy: -145.816
Base-Backbone interact. energy: -0.600
local terms energy: -157.595362
where:
bonds (distance) C4'-P energy: -29.184
bonds (distance) P-C4' energy: -28.360
flat angles C4'-P-C4' energy: -24.699
flat angles P-C4'-P energy: -28.081
tors. eta vs tors. theta energy: -47.273
Dist. restrs. and SS energy: 0.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 122
Temperature: 1.200000
Total energy: -525.448774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.448774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.782773 (E_RNA)
where:
Base-Base interactions energy: -380.282
where: short stacking energy: -146.278
Base-Backbone interact. energy: -0.382
local terms energy: -145.118651
where:
bonds (distance) C4'-P energy: -22.253
bonds (distance) P-C4' energy: -28.313
flat angles C4'-P-C4' energy: -26.385
flat angles P-C4'-P energy: -20.802
tors. eta vs tors. theta energy: -47.366
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 122
Temperature: 1.250000
Total energy: -497.188599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.188599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.463356 (E_RNA)
where:
Base-Base interactions energy: -355.318
where: short stacking energy: -137.794
Base-Backbone interact. energy: -0.065
local terms energy: -142.080136
where:
bonds (distance) C4'-P energy: -24.791
bonds (distance) P-C4' energy: -26.626
flat angles C4'-P-C4' energy: -27.445
flat angles P-C4'-P energy: -18.925
tors. eta vs tors. theta energy: -44.293
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 122
Temperature: 1.300000
Total energy: -501.241441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.241441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.711627 (E_RNA)
where:
Base-Base interactions energy: -370.700
where: short stacking energy: -149.941
Base-Backbone interact. energy: -0.018
local terms energy: -131.993619
where:
bonds (distance) C4'-P energy: -21.089
bonds (distance) P-C4' energy: -21.876
flat angles C4'-P-C4' energy: -29.077
flat angles P-C4'-P energy: -18.120
tors. eta vs tors. theta energy: -41.831
Dist. restrs. and SS energy: 1.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 122
Temperature: 1.350000
Total energy: -453.171400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.171400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.560060 (E_RNA)
where:
Base-Base interactions energy: -332.989
where: short stacking energy: -120.485
Base-Backbone interact. energy: 0.103
local terms energy: -120.673954
where:
bonds (distance) C4'-P energy: -18.076
bonds (distance) P-C4' energy: -22.044
flat angles C4'-P-C4' energy: -23.830
flat angles P-C4'-P energy: -19.280
tors. eta vs tors. theta energy: -37.444
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 123
Temperature: 0.900000
Total energy: -566.605438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.605438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.004624 (E_RNA)
where:
Base-Base interactions energy: -397.989
where: short stacking energy: -160.576
Base-Backbone interact. energy: -0.004
local terms energy: -169.010933
where:
bonds (distance) C4'-P energy: -30.352
bonds (distance) P-C4' energy: -33.653
flat angles C4'-P-C4' energy: -32.674
flat angles P-C4'-P energy: -24.794
tors. eta vs tors. theta energy: -47.538
Dist. restrs. and SS energy: 0.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 123
Temperature: 0.950000
Total energy: -561.896255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.896255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.987753 (E_RNA)
where:
Base-Base interactions energy: -393.714
where: short stacking energy: -153.076
Base-Backbone interact. energy: -0.008
local terms energy: -168.265558
where:
bonds (distance) C4'-P energy: -29.918
bonds (distance) P-C4' energy: -33.691
flat angles C4'-P-C4' energy: -32.729
flat angles P-C4'-P energy: -25.457
tors. eta vs tors. theta energy: -46.471
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 123
Temperature: 1.000000
Total energy: -550.487032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.487032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.944761 (E_RNA)
where:
Base-Base interactions energy: -389.146
where: short stacking energy: -153.141
Base-Backbone interact. energy: -0.740
local terms energy: -161.058276
where:
bonds (distance) C4'-P energy: -31.004
bonds (distance) P-C4' energy: -28.223
flat angles C4'-P-C4' energy: -32.751
flat angles P-C4'-P energy: -21.823
tors. eta vs tors. theta energy: -47.258
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 123
Temperature: 1.050000
Total energy: -536.120684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.120684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.430909 (E_RNA)
where:
Base-Base interactions energy: -384.022
where: short stacking energy: -144.676
Base-Backbone interact. energy: -0.005
local terms energy: -152.403722
where:
bonds (distance) C4'-P energy: -22.803
bonds (distance) P-C4' energy: -28.440
flat angles C4'-P-C4' energy: -31.186
flat angles P-C4'-P energy: -22.881
tors. eta vs tors. theta energy: -47.094
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 123
Temperature: 1.100000
Total energy: -531.746677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.746677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.192934 (E_RNA)
where:
Base-Base interactions energy: -383.114
where: short stacking energy: -152.704
Base-Backbone interact. energy: -0.948
local terms energy: -148.131136
where:
bonds (distance) C4'-P energy: -26.119
bonds (distance) P-C4' energy: -24.781
flat angles C4'-P-C4' energy: -30.799
flat angles P-C4'-P energy: -22.319
tors. eta vs tors. theta energy: -44.113
Dist. restrs. and SS energy: 0.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 123
Temperature: 1.150000
Total energy: -523.086356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.086356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.489213 (E_RNA)
where:
Base-Base interactions energy: -378.732
where: short stacking energy: -151.831
Base-Backbone interact. energy: -0.002
local terms energy: -144.755470
where:
bonds (distance) C4'-P energy: -25.273
bonds (distance) P-C4' energy: -20.707
flat angles C4'-P-C4' energy: -30.365
flat angles P-C4'-P energy: -19.085
tors. eta vs tors. theta energy: -49.326
Dist. restrs. and SS energy: 0.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 123
Temperature: 1.200000
Total energy: -514.707101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.707101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.874350 (E_RNA)
where:
Base-Base interactions energy: -361.251
where: short stacking energy: -141.309
Base-Backbone interact. energy: -0.104
local terms energy: -153.519162
where:
bonds (distance) C4'-P energy: -26.102
bonds (distance) P-C4' energy: -27.187
flat angles C4'-P-C4' energy: -32.409
flat angles P-C4'-P energy: -25.442
tors. eta vs tors. theta energy: -42.380
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 123
Temperature: 1.250000
Total energy: -497.859587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.859587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.376059 (E_RNA)
where:
Base-Base interactions energy: -365.688
where: short stacking energy: -137.914
Base-Backbone interact. energy: -0.016
local terms energy: -133.048658
where:
bonds (distance) C4'-P energy: -27.940
bonds (distance) P-C4' energy: -24.010
flat angles C4'-P-C4' energy: -24.623
flat angles P-C4'-P energy: -13.735
tors. eta vs tors. theta energy: -42.742
Dist. restrs. and SS energy: 0.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 123
Temperature: 1.300000
Total energy: -527.389320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.389320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.604819 (E_RNA)
where:
Base-Base interactions energy: -371.188
where: short stacking energy: -141.057
Base-Backbone interact. energy: -0.003
local terms energy: -156.489143
where:
bonds (distance) C4'-P energy: -23.913
bonds (distance) P-C4' energy: -29.839
flat angles C4'-P-C4' energy: -29.556
flat angles P-C4'-P energy: -22.463
tors. eta vs tors. theta energy: -50.718
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 123
Temperature: 1.350000
Total energy: -470.834825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.834825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.212658 (E_RNA)
where:
Base-Base interactions energy: -347.743
where: short stacking energy: -134.163
Base-Backbone interact. energy: -0.326
local terms energy: -123.144355
where:
bonds (distance) C4'-P energy: -20.161
bonds (distance) P-C4' energy: -23.224
flat angles C4'-P-C4' energy: -29.838
flat angles P-C4'-P energy: -13.860
tors. eta vs tors. theta energy: -36.062
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 124
Temperature: 0.900000
Total energy: -571.911676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.911676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.048640 (E_RNA)
where:
Base-Base interactions energy: -411.547
where: short stacking energy: -166.868
Base-Backbone interact. energy: -0.001
local terms energy: -160.687876
where:
bonds (distance) C4'-P energy: -29.810
bonds (distance) P-C4' energy: -27.914
flat angles C4'-P-C4' energy: -32.006
flat angles P-C4'-P energy: -20.699
tors. eta vs tors. theta energy: -50.258
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 124
Temperature: 0.950000
Total energy: -568.437891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.437891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.769628 (E_RNA)
where:
Base-Base interactions energy: -401.916
where: short stacking energy: -163.878
Base-Backbone interact. energy: -0.000
local terms energy: -166.853202
where:
bonds (distance) C4'-P energy: -26.399
bonds (distance) P-C4' energy: -28.905
flat angles C4'-P-C4' energy: -36.647
flat angles P-C4'-P energy: -23.529
tors. eta vs tors. theta energy: -51.372
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 124
Temperature: 1.000000
Total energy: -548.851713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.851713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.962973 (E_RNA)
where:
Base-Base interactions energy: -392.516
where: short stacking energy: -156.266
Base-Backbone interact. energy: -0.026
local terms energy: -157.778764
where:
bonds (distance) C4'-P energy: -30.125
bonds (distance) P-C4' energy: -21.482
flat angles C4'-P-C4' energy: -33.907
flat angles P-C4'-P energy: -22.246
tors. eta vs tors. theta energy: -50.019
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.358 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 124
Temperature: 1.050000
Total energy: -524.600852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.600852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.937363 (E_RNA)
where:
Base-Base interactions energy: -375.588
where: short stacking energy: -140.887
Base-Backbone interact. energy: -0.361
local terms energy: -148.988195
where:
bonds (distance) C4'-P energy: -20.815
bonds (distance) P-C4' energy: -31.073
flat angles C4'-P-C4' energy: -27.699
flat angles P-C4'-P energy: -26.824
tors. eta vs tors. theta energy: -42.578
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 124
Temperature: 1.100000
Total energy: -528.250263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.250263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.350724 (E_RNA)
where:
Base-Base interactions energy: -384.042
where: short stacking energy: -146.879
Base-Backbone interact. energy: -0.241
local terms energy: -144.068100
where:
bonds (distance) C4'-P energy: -25.979
bonds (distance) P-C4' energy: -22.898
flat angles C4'-P-C4' energy: -27.061
flat angles P-C4'-P energy: -23.940
tors. eta vs tors. theta energy: -44.189
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 124
Temperature: 1.150000
Total energy: -509.642884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.642884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.881524 (E_RNA)
where:
Base-Base interactions energy: -365.432
where: short stacking energy: -133.466
Base-Backbone interact. energy: -0.015
local terms energy: -144.434221
where:
bonds (distance) C4'-P energy: -27.537
bonds (distance) P-C4' energy: -24.559
flat angles C4'-P-C4' energy: -28.053
flat angles P-C4'-P energy: -24.202
tors. eta vs tors. theta energy: -40.083
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 124
Temperature: 1.200000
Total energy: -524.471584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.471584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.410608 (E_RNA)
where:
Base-Base interactions energy: -370.440
where: short stacking energy: -151.540
Base-Backbone interact. energy: -0.003
local terms energy: -154.968275
where:
bonds (distance) C4'-P energy: -29.887
bonds (distance) P-C4' energy: -23.203
flat angles C4'-P-C4' energy: -29.225
flat angles P-C4'-P energy: -25.514
tors. eta vs tors. theta energy: -47.138
Dist. restrs. and SS energy: 0.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 124
Temperature: 1.250000
Total energy: -499.701085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.701085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.323394 (E_RNA)
where:
Base-Base interactions energy: -358.999
where: short stacking energy: -141.863
Base-Backbone interact. energy: -0.255
local terms energy: -141.145336
where:
bonds (distance) C4'-P energy: -24.475
bonds (distance) P-C4' energy: -27.453
flat angles C4'-P-C4' energy: -26.463
flat angles P-C4'-P energy: -21.944
tors. eta vs tors. theta energy: -40.811
Dist. restrs. and SS energy: 0.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 124
Temperature: 1.300000
Total energy: -505.466528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.466528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.656506 (E_RNA)
where:
Base-Base interactions energy: -366.072
where: short stacking energy: -143.256
Base-Backbone interact. energy: -0.002
local terms energy: -139.582558
where:
bonds (distance) C4'-P energy: -14.392
bonds (distance) P-C4' energy: -29.116
flat angles C4'-P-C4' energy: -29.627
flat angles P-C4'-P energy: -19.388
tors. eta vs tors. theta energy: -47.058
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 124
Temperature: 1.350000
Total energy: -476.705254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.705254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.212764 (E_RNA)
where:
Base-Base interactions energy: -358.567
where: short stacking energy: -137.921
Base-Backbone interact. energy: -0.008
local terms energy: -118.637499
where:
bonds (distance) C4'-P energy: -20.599
bonds (distance) P-C4' energy: -10.173
flat angles C4'-P-C4' energy: -25.629
flat angles P-C4'-P energy: -18.866
tors. eta vs tors. theta energy: -43.370
Dist. restrs. and SS energy: 0.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 125
Temperature: 0.900000
Total energy: -572.222104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.222104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.859228 (E_RNA)
where:
Base-Base interactions energy: -403.250
where: short stacking energy: -162.721
Base-Backbone interact. energy: -0.003
local terms energy: -169.736153
where:
bonds (distance) C4'-P energy: -28.862
bonds (distance) P-C4' energy: -28.661
flat angles C4'-P-C4' energy: -34.791
flat angles P-C4'-P energy: -26.379
tors. eta vs tors. theta energy: -51.042
Dist. restrs. and SS energy: 0.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 125
Temperature: 0.950000
Total energy: -548.067751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.067751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.138731 (E_RNA)
where:
Base-Base interactions energy: -384.324
where: short stacking energy: -145.965
Base-Backbone interact. energy: 0.639
local terms energy: -165.241246
where:
bonds (distance) C4'-P energy: -32.443
bonds (distance) P-C4' energy: -32.506
flat angles C4'-P-C4' energy: -32.600
flat angles P-C4'-P energy: -22.480
tors. eta vs tors. theta energy: -45.212
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.787 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 125
Temperature: 1.000000
Total energy: -561.854022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.854022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.222166 (E_RNA)
where:
Base-Base interactions energy: -398.493
where: short stacking energy: -154.716
Base-Backbone interact. energy: -0.015
local terms energy: -163.714195
where:
bonds (distance) C4'-P energy: -24.072
bonds (distance) P-C4' energy: -29.228
flat angles C4'-P-C4' energy: -32.772
flat angles P-C4'-P energy: -28.071
tors. eta vs tors. theta energy: -49.571
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: 1
=====================================
Write number: 125
Temperature: 1.050000
Total energy: -557.552338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.552338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.800362 (E_RNA)
where:
Base-Base interactions energy: -391.433
where: short stacking energy: -156.084
Base-Backbone interact. energy: 0.433
local terms energy: -166.800887
where:
bonds (distance) C4'-P energy: -26.772
bonds (distance) P-C4' energy: -32.807
flat angles C4'-P-C4' energy: -29.762
flat angles P-C4'-P energy: -26.911
tors. eta vs tors. theta energy: -50.548
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 125
Temperature: 1.100000
Total energy: -522.917426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.917426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.160207 (E_RNA)
where:
Base-Base interactions energy: -368.896
where: short stacking energy: -143.553
Base-Backbone interact. energy: -0.062
local terms energy: -154.201905
where:
bonds (distance) C4'-P energy: -27.524
bonds (distance) P-C4' energy: -32.056
flat angles C4'-P-C4' energy: -30.228
flat angles P-C4'-P energy: -22.850
tors. eta vs tors. theta energy: -41.544
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 125
Temperature: 1.150000
Total energy: -538.753199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.753199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.867294 (E_RNA)
where:
Base-Base interactions energy: -387.760
where: short stacking energy: -151.072
Base-Backbone interact. energy: -0.012
local terms energy: -151.095331
where:
bonds (distance) C4'-P energy: -28.367
bonds (distance) P-C4' energy: -24.544
flat angles C4'-P-C4' energy: -27.609
flat angles P-C4'-P energy: -24.837
tors. eta vs tors. theta energy: -45.738
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 125
Temperature: 1.200000
Total energy: -499.357100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.357100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.722551 (E_RNA)
where:
Base-Base interactions energy: -362.596
where: short stacking energy: -136.445
Base-Backbone interact. energy: -0.302
local terms energy: -136.824871
where:
bonds (distance) C4'-P energy: -26.239
bonds (distance) P-C4' energy: -28.718
flat angles C4'-P-C4' energy: -23.080
flat angles P-C4'-P energy: -17.599
tors. eta vs tors. theta energy: -41.190
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 125
Temperature: 1.250000
Total energy: -520.124998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.124998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.403364 (E_RNA)
where:
Base-Base interactions energy: -375.783
where: short stacking energy: -152.033
Base-Backbone interact. energy: -0.002
local terms energy: -144.618835
where:
bonds (distance) C4'-P energy: -24.115
bonds (distance) P-C4' energy: -24.148
flat angles C4'-P-C4' energy: -26.246
flat angles P-C4'-P energy: -26.398
tors. eta vs tors. theta energy: -43.712
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 125
Temperature: 1.300000
Total energy: -493.343800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.343800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.768242 (E_RNA)
where:
Base-Base interactions energy: -359.742
where: short stacking energy: -142.784
Base-Backbone interact. energy: 3.899
local terms energy: -138.185856
where:
bonds (distance) C4'-P energy: -18.508
bonds (distance) P-C4' energy: -21.426
flat angles C4'-P-C4' energy: -27.162
flat angles P-C4'-P energy: -23.914
tors. eta vs tors. theta energy: -47.176
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 125
Temperature: 1.350000
Total energy: -485.118524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.118524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.452744 (E_RNA)
where:
Base-Base interactions energy: -353.232
where: short stacking energy: -143.068
Base-Backbone interact. energy: -0.294
local terms energy: -132.937215
where:
bonds (distance) C4'-P energy: -20.914
bonds (distance) P-C4' energy: -25.172
flat angles C4'-P-C4' energy: -23.469
flat angles P-C4'-P energy: -24.099
tors. eta vs tors. theta energy: -39.283
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.011 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 126
Temperature: 0.900000
Total energy: -565.106639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.106639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.168927 (E_RNA)
where:
Base-Base interactions energy: -404.290
where: short stacking energy: -160.344
Base-Backbone interact. energy: -0.012
local terms energy: -161.234809
where:
bonds (distance) C4'-P energy: -26.686
bonds (distance) P-C4' energy: -27.700
flat angles C4'-P-C4' energy: -31.401
flat angles P-C4'-P energy: -24.913
tors. eta vs tors. theta energy: -50.535
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 126
Temperature: 0.950000
Total energy: -553.189224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.189224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.520839 (E_RNA)
where:
Base-Base interactions energy: -387.015
where: short stacking energy: -150.953
Base-Backbone interact. energy: -0.001
local terms energy: -166.504185
where:
bonds (distance) C4'-P energy: -28.449
bonds (distance) P-C4' energy: -31.382
flat angles C4'-P-C4' energy: -33.595
flat angles P-C4'-P energy: -24.235
tors. eta vs tors. theta energy: -48.842
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 126
Temperature: 1.000000
Total energy: -552.093876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.093876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.141389 (E_RNA)
where:
Base-Base interactions energy: -399.112
where: short stacking energy: -158.142
Base-Backbone interact. energy: -0.001
local terms energy: -153.028727
where:
bonds (distance) C4'-P energy: -25.444
bonds (distance) P-C4' energy: -29.756
flat angles C4'-P-C4' energy: -28.126
flat angles P-C4'-P energy: -22.472
tors. eta vs tors. theta energy: -47.231
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 126
Temperature: 1.050000
Total energy: -548.593232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.593232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.854529 (E_RNA)
where:
Base-Base interactions energy: -395.251
where: short stacking energy: -154.124
Base-Backbone interact. energy: -0.057
local terms energy: -153.547171
where:
bonds (distance) C4'-P energy: -27.928
bonds (distance) P-C4' energy: -24.918
flat angles C4'-P-C4' energy: -29.096
flat angles P-C4'-P energy: -22.208
tors. eta vs tors. theta energy: -49.397
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 126
Temperature: 1.100000
Total energy: -529.309850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.309850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.589059 (E_RNA)
where:
Base-Base interactions energy: -377.261
where: short stacking energy: -149.125
Base-Backbone interact. energy: -0.020
local terms energy: -152.307608
where:
bonds (distance) C4'-P energy: -26.894
bonds (distance) P-C4' energy: -20.127
flat angles C4'-P-C4' energy: -30.552
flat angles P-C4'-P energy: -26.847
tors. eta vs tors. theta energy: -47.888
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 126
Temperature: 1.150000
Total energy: -527.516843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.516843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.835843 (E_RNA)
where:
Base-Base interactions energy: -388.033
where: short stacking energy: -149.900
Base-Backbone interact. energy: -0.000
local terms energy: -139.802520
where:
bonds (distance) C4'-P energy: -18.208
bonds (distance) P-C4' energy: -19.601
flat angles C4'-P-C4' energy: -31.354
flat angles P-C4'-P energy: -24.695
tors. eta vs tors. theta energy: -45.945
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 126
Temperature: 1.200000
Total energy: -513.632271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.632271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.912801 (E_RNA)
where:
Base-Base interactions energy: -376.987
where: short stacking energy: -146.164
Base-Backbone interact. energy: -0.022
local terms energy: -136.903927
where:
bonds (distance) C4'-P energy: -21.693
bonds (distance) P-C4' energy: -23.903
flat angles C4'-P-C4' energy: -31.938
flat angles P-C4'-P energy: -14.867
tors. eta vs tors. theta energy: -44.502
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 126
Temperature: 1.250000
Total energy: -506.164233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.164233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.547112 (E_RNA)
where:
Base-Base interactions energy: -374.623
where: short stacking energy: -143.941
Base-Backbone interact. energy: -0.092
local terms energy: -131.918356
where:
bonds (distance) C4'-P energy: -18.307
bonds (distance) P-C4' energy: -21.845
flat angles C4'-P-C4' energy: -24.291
flat angles P-C4'-P energy: -24.150
tors. eta vs tors. theta energy: -43.325
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 126
Temperature: 1.300000
Total energy: -515.734957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.734957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.034573 (E_RNA)
where:
Base-Base interactions energy: -372.364
where: short stacking energy: -147.008
Base-Backbone interact. energy: -0.017
local terms energy: -143.765205
where:
bonds (distance) C4'-P energy: -19.799
bonds (distance) P-C4' energy: -27.213
flat angles C4'-P-C4' energy: -26.708
flat angles P-C4'-P energy: -23.211
tors. eta vs tors. theta energy: -46.834
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 126
Temperature: 1.350000
Total energy: -478.627539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.627539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.026795 (E_RNA)
where:
Base-Base interactions energy: -341.935
where: short stacking energy: -129.772
Base-Backbone interact. energy: 1.354
local terms energy: -138.445842
where:
bonds (distance) C4'-P energy: -27.440
bonds (distance) P-C4' energy: -26.123
flat angles C4'-P-C4' energy: -28.936
flat angles P-C4'-P energy: -12.556
tors. eta vs tors. theta energy: -43.391
Dist. restrs. and SS energy: 0.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 127
Temperature: 0.900000
Total energy: -564.680090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.680090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.996186 (E_RNA)
where:
Base-Base interactions energy: -398.437
where: short stacking energy: -156.221
Base-Backbone interact. energy: -0.280
local terms energy: -166.853007
where:
bonds (distance) C4'-P energy: -28.834
bonds (distance) P-C4' energy: -31.058
flat angles C4'-P-C4' energy: -30.456
flat angles P-C4'-P energy: -25.861
tors. eta vs tors. theta energy: -50.643
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 127
Temperature: 0.950000
Total energy: -565.351935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.351935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.041724 (E_RNA)
where:
Base-Base interactions energy: -399.237
where: short stacking energy: -160.005
Base-Backbone interact. energy: -0.129
local terms energy: -166.675969
where:
bonds (distance) C4'-P energy: -30.496
bonds (distance) P-C4' energy: -26.756
flat angles C4'-P-C4' energy: -33.685
flat angles P-C4'-P energy: -23.548
tors. eta vs tors. theta energy: -52.190
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: 3, replica: 2
=====================================
Write number: 127
Temperature: 1.000000
Total energy: -559.962149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.962149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.061064 (E_RNA)
where:
Base-Base interactions energy: -396.032
where: short stacking energy: -160.866
Base-Backbone interact. energy: -0.000
local terms energy: -164.029053
where:
bonds (distance) C4'-P energy: -29.021
bonds (distance) P-C4' energy: -25.643
flat angles C4'-P-C4' energy: -32.398
flat angles P-C4'-P energy: -26.142
tors. eta vs tors. theta energy: -50.825
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 127
Temperature: 1.050000
Total energy: -539.242617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.242617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.474424 (E_RNA)
where:
Base-Base interactions energy: -383.800
where: short stacking energy: -149.602
Base-Backbone interact. energy: -0.161
local terms energy: -155.513754
where:
bonds (distance) C4'-P energy: -23.542
bonds (distance) P-C4' energy: -29.522
flat angles C4'-P-C4' energy: -31.515
flat angles P-C4'-P energy: -24.420
tors. eta vs tors. theta energy: -46.515
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 127
Temperature: 1.100000
Total energy: -530.831900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.831900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.020347 (E_RNA)
where:
Base-Base interactions energy: -376.433
where: short stacking energy: -146.818
Base-Backbone interact. energy: -0.009
local terms energy: -154.578459
where:
bonds (distance) C4'-P energy: -28.786
bonds (distance) P-C4' energy: -26.141
flat angles C4'-P-C4' energy: -31.683
flat angles P-C4'-P energy: -20.399
tors. eta vs tors. theta energy: -47.569
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 127
Temperature: 1.150000
Total energy: -532.436289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.436289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.716123 (E_RNA)
where:
Base-Base interactions energy: -383.159
where: short stacking energy: -154.280
Base-Backbone interact. energy: -0.012
local terms energy: -149.545365
where:
bonds (distance) C4'-P energy: -22.565
bonds (distance) P-C4' energy: -27.726
flat angles C4'-P-C4' energy: -27.253
flat angles P-C4'-P energy: -22.417
tors. eta vs tors. theta energy: -49.583
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 127
Temperature: 1.200000
Total energy: -525.853985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.853985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.180774 (E_RNA)
where:
Base-Base interactions energy: -383.303
where: short stacking energy: -143.526
Base-Backbone interact. energy: -0.001
local terms energy: -142.876904
where:
bonds (distance) C4'-P energy: -24.723
bonds (distance) P-C4' energy: -14.912
flat angles C4'-P-C4' energy: -30.454
flat angles P-C4'-P energy: -22.639
tors. eta vs tors. theta energy: -50.149
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 127
Temperature: 1.250000
Total energy: -501.644507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.644507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.074406 (E_RNA)
where:
Base-Base interactions energy: -365.715
where: short stacking energy: -144.015
Base-Backbone interact. energy: -0.012
local terms energy: -136.347173
where:
bonds (distance) C4'-P energy: -19.474
bonds (distance) P-C4' energy: -17.723
flat angles C4'-P-C4' energy: -31.928
flat angles P-C4'-P energy: -24.159
tors. eta vs tors. theta energy: -43.063
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 127
Temperature: 1.300000
Total energy: -470.615608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.615608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.703036 (E_RNA)
where:
Base-Base interactions energy: -347.201
where: short stacking energy: -131.681
Base-Backbone interact. energy: -0.154
local terms energy: -124.348305
where:
bonds (distance) C4'-P energy: -13.218
bonds (distance) P-C4' energy: -23.792
flat angles C4'-P-C4' energy: -28.084
flat angles P-C4'-P energy: -17.373
tors. eta vs tors. theta energy: -41.881
Dist. restrs. and SS energy: 1.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 127
Temperature: 1.350000
Total energy: -492.155333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.155333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.998887 (E_RNA)
where:
Base-Base interactions energy: -352.152
where: short stacking energy: -135.446
Base-Backbone interact. energy: 0.313
local terms energy: -141.160163
where:
bonds (distance) C4'-P energy: -25.668
bonds (distance) P-C4' energy: -29.964
flat angles C4'-P-C4' energy: -28.793
flat angles P-C4'-P energy: -14.597
tors. eta vs tors. theta energy: -42.139
Dist. restrs. and SS energy: 0.844 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 128
Temperature: 0.900000
Total energy: -564.327816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.327816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.535638 (E_RNA)
where:
Base-Base interactions energy: -401.168
where: short stacking energy: -160.429
Base-Backbone interact. energy: -0.000
local terms energy: -164.146525
where:
bonds (distance) C4'-P energy: -29.048
bonds (distance) P-C4' energy: -26.304
flat angles C4'-P-C4' energy: -30.844
flat angles P-C4'-P energy: -27.154
tors. eta vs tors. theta energy: -50.795
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.779 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 128
Temperature: 0.950000
Total energy: -549.910411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.910411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.274375 (E_RNA)
where:
Base-Base interactions energy: -387.737
where: short stacking energy: -155.092
Base-Backbone interact. energy: -0.044
local terms energy: -162.494087
where:
bonds (distance) C4'-P energy: -24.943
bonds (distance) P-C4' energy: -30.316
flat angles C4'-P-C4' energy: -33.926
flat angles P-C4'-P energy: -24.832
tors. eta vs tors. theta energy: -48.476
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 128
Temperature: 1.000000
Total energy: -559.652903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.652903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.779720 (E_RNA)
where:
Base-Base interactions energy: -399.930
where: short stacking energy: -156.451
Base-Backbone interact. energy: -0.000
local terms energy: -159.849173
where:
bonds (distance) C4'-P energy: -30.346
bonds (distance) P-C4' energy: -25.844
flat angles C4'-P-C4' energy: -30.188
flat angles P-C4'-P energy: -26.644
tors. eta vs tors. theta energy: -46.826
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: 3
=====================================
Write number: 128
Temperature: 1.050000
Total energy: -537.216202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.216202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.417072 (E_RNA)
where:
Base-Base interactions energy: -382.174
where: short stacking energy: -146.025
Base-Backbone interact. energy: -0.092
local terms energy: -155.150796
where:
bonds (distance) C4'-P energy: -25.830
bonds (distance) P-C4' energy: -25.717
flat angles C4'-P-C4' energy: -32.761
flat angles P-C4'-P energy: -23.086
tors. eta vs tors. theta energy: -47.757
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 128
Temperature: 1.100000
Total energy: -535.686797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.686797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.989167 (E_RNA)
where:
Base-Base interactions energy: -387.320
where: short stacking energy: -152.461
Base-Backbone interact. energy: -0.042
local terms energy: -149.339153
where:
bonds (distance) C4'-P energy: -29.662
bonds (distance) P-C4' energy: -23.938
flat angles C4'-P-C4' energy: -25.315
flat angles P-C4'-P energy: -22.911
tors. eta vs tors. theta energy: -47.514
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.712 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 128
Temperature: 1.150000
Total energy: -534.951937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.951937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.715202 (E_RNA)
where:
Base-Base interactions energy: -390.340
where: short stacking energy: -155.664
Base-Backbone interact. energy: -0.290
local terms energy: -145.953794
where:
bonds (distance) C4'-P energy: -26.176
bonds (distance) P-C4' energy: -26.859
flat angles C4'-P-C4' energy: -28.988
flat angles P-C4'-P energy: -15.062
tors. eta vs tors. theta energy: -48.869
Dist. restrs. and SS energy: 0.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.869 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 128
Temperature: 1.200000
Total energy: -529.588920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.588920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.771521 (E_RNA)
where:
Base-Base interactions energy: -382.530
where: short stacking energy: -149.796
Base-Backbone interact. energy: -0.112
local terms energy: -148.790788
where:
bonds (distance) C4'-P energy: -25.689
bonds (distance) P-C4' energy: -26.157
flat angles C4'-P-C4' energy: -27.930
flat angles P-C4'-P energy: -21.569
tors. eta vs tors. theta energy: -47.445
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.660 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 128
Temperature: 1.250000
Total energy: -514.481720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.481720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.630408 (E_RNA)
where:
Base-Base interactions energy: -377.827
where: short stacking energy: -140.145
Base-Backbone interact. energy: -0.050
local terms energy: -136.753248
where:
bonds (distance) C4'-P energy: -21.834
bonds (distance) P-C4' energy: -21.001
flat angles C4'-P-C4' energy: -25.168
flat angles P-C4'-P energy: -19.375
tors. eta vs tors. theta energy: -49.375
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 128
Temperature: 1.300000
Total energy: -494.858428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.858428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.941394 (E_RNA)
where:
Base-Base interactions energy: -358.558
where: short stacking energy: -135.765
Base-Backbone interact. energy: -0.112
local terms energy: -137.271606
where:
bonds (distance) C4'-P energy: -22.951
bonds (distance) P-C4' energy: -25.954
flat angles C4'-P-C4' energy: -24.199
flat angles P-C4'-P energy: -20.264
tors. eta vs tors. theta energy: -43.904
Dist. restrs. and SS energy: 1.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 128
Temperature: 1.350000
Total energy: -473.407717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.407717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.920218 (E_RNA)
where:
Base-Base interactions energy: -355.198
where: short stacking energy: -135.080
Base-Backbone interact. energy: -0.289
local terms energy: -118.432843
where:
bonds (distance) C4'-P energy: -21.956
bonds (distance) P-C4' energy: -8.601
flat angles C4'-P-C4' energy: -23.126
flat angles P-C4'-P energy: -18.743
tors. eta vs tors. theta energy: -46.008
Dist. restrs. and SS energy: 0.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 129
Temperature: 0.900000
Total energy: -572.373578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.373578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.671721 (E_RNA)
where:
Base-Base interactions energy: -411.037
where: short stacking energy: -166.313
Base-Backbone interact. energy: -0.002
local terms energy: -162.843087
where:
bonds (distance) C4'-P energy: -26.676
bonds (distance) P-C4' energy: -24.199
flat angles C4'-P-C4' energy: -35.760
flat angles P-C4'-P energy: -24.506
tors. eta vs tors. theta energy: -51.702
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.210 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 129
Temperature: 0.950000
Total energy: -566.451950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.451950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.694618 (E_RNA)
where:
Base-Base interactions energy: -404.363
where: short stacking energy: -164.170
Base-Backbone interact. energy: -0.108
local terms energy: -162.224239
where:
bonds (distance) C4'-P energy: -23.715
bonds (distance) P-C4' energy: -29.485
flat angles C4'-P-C4' energy: -35.948
flat angles P-C4'-P energy: -23.167
tors. eta vs tors. theta energy: -49.910
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 129
Temperature: 1.000000
Total energy: -553.756739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.756739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.894147 (E_RNA)
where:
Base-Base interactions energy: -395.360
where: short stacking energy: -158.137
Base-Backbone interact. energy: -0.292
local terms energy: -159.322125
where:
bonds (distance) C4'-P energy: -22.756
bonds (distance) P-C4' energy: -31.841
flat angles C4'-P-C4' energy: -29.504
flat angles P-C4'-P energy: -26.205
tors. eta vs tors. theta energy: -49.016
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.080 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 129
Temperature: 1.050000
Total energy: -531.256831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.256831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.522694 (E_RNA)
where:
Base-Base interactions energy: -386.705
where: short stacking energy: -151.523
Base-Backbone interact. energy: -0.005
local terms energy: -144.977575
where:
bonds (distance) C4'-P energy: -30.230
bonds (distance) P-C4' energy: -20.764
flat angles C4'-P-C4' energy: -27.023
flat angles P-C4'-P energy: -18.618
tors. eta vs tors. theta energy: -48.343
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 129
Temperature: 1.100000
Total energy: -542.587463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.587463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.020795 (E_RNA)
where:
Base-Base interactions energy: -389.484
where: short stacking energy: -152.661
Base-Backbone interact. energy: -0.000
local terms energy: -153.536463
where:
bonds (distance) C4'-P energy: -29.170
bonds (distance) P-C4' energy: -21.872
flat angles C4'-P-C4' energy: -30.988
flat angles P-C4'-P energy: -22.499
tors. eta vs tors. theta energy: -49.006
Dist. restrs. and SS energy: 0.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 129
Temperature: 1.150000
Total energy: -528.987482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.987482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.169093 (E_RNA)
where:
Base-Base interactions energy: -377.897
where: short stacking energy: -147.896
Base-Backbone interact. energy: 1.332
local terms energy: -152.603746
where:
bonds (distance) C4'-P energy: -29.749
bonds (distance) P-C4' energy: -31.301
flat angles C4'-P-C4' energy: -30.618
flat angles P-C4'-P energy: -18.530
tors. eta vs tors. theta energy: -42.406
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 129
Temperature: 1.200000
Total energy: -507.774008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.774008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.198282 (E_RNA)
where:
Base-Base interactions energy: -366.463
where: short stacking energy: -140.844
Base-Backbone interact. energy: -0.097
local terms energy: -141.637723
where:
bonds (distance) C4'-P energy: -20.901
bonds (distance) P-C4' energy: -22.346
flat angles C4'-P-C4' energy: -29.561
flat angles P-C4'-P energy: -23.260
tors. eta vs tors. theta energy: -45.570
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 129
Temperature: 1.250000
Total energy: -515.468460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.468460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.906095 (E_RNA)
where:
Base-Base interactions energy: -368.282
where: short stacking energy: -146.868
Base-Backbone interact. energy: -0.007
local terms energy: -147.617730
where:
bonds (distance) C4'-P energy: -22.463
bonds (distance) P-C4' energy: -26.566
flat angles C4'-P-C4' energy: -31.001
flat angles P-C4'-P energy: -21.194
tors. eta vs tors. theta energy: -46.394
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 129
Temperature: 1.300000
Total energy: -504.953590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.953590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.257019 (E_RNA)
where:
Base-Base interactions energy: -361.447
where: short stacking energy: -140.260
Base-Backbone interact. energy: -0.217
local terms energy: -143.592904
where:
bonds (distance) C4'-P energy: -24.904
bonds (distance) P-C4' energy: -25.934
flat angles C4'-P-C4' energy: -28.438
flat angles P-C4'-P energy: -21.114
tors. eta vs tors. theta energy: -43.202
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: 10, replica: 10
=====================================
Write number: 129
Temperature: 1.350000
Total energy: -496.202294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.202294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.820905 (E_RNA)
where:
Base-Base interactions energy: -365.995
where: short stacking energy: -130.496
Base-Backbone interact. energy: -0.110
local terms energy: -130.715570
where:
bonds (distance) C4'-P energy: -21.421
bonds (distance) P-C4' energy: -23.182
flat angles C4'-P-C4' energy: -26.345
flat angles P-C4'-P energy: -17.029
tors. eta vs tors. theta energy: -42.739
Dist. restrs. and SS energy: 0.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 130
Temperature: 0.900000
Total energy: -558.515578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.515578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.314090 (E_RNA)
where:
Base-Base interactions energy: -402.527
where: short stacking energy: -157.659
Base-Backbone interact. energy: -0.122
local terms energy: -157.652729
where:
bonds (distance) C4'-P energy: -27.689
bonds (distance) P-C4' energy: -28.403
flat angles C4'-P-C4' energy: -32.679
flat angles P-C4'-P energy: -20.100
tors. eta vs tors. theta energy: -48.782
Dist. restrs. and SS energy: 0.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.988 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 130
Temperature: 0.950000
Total energy: -562.240447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.240447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.517737 (E_RNA)
where:
Base-Base interactions energy: -396.667
where: short stacking energy: -159.255
Base-Backbone interact. energy: -0.575
local terms energy: -165.275828
where:
bonds (distance) C4'-P energy: -28.956
bonds (distance) P-C4' energy: -28.467
flat angles C4'-P-C4' energy: -33.727
flat angles P-C4'-P energy: -24.103
tors. eta vs tors. theta energy: -50.023
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 130
Temperature: 1.000000
Total energy: -554.338996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.338996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.542099 (E_RNA)
where:
Base-Base interactions energy: -390.864
where: short stacking energy: -154.007
Base-Backbone interact. energy: -0.000
local terms energy: -163.677828
where:
bonds (distance) C4'-P energy: -26.351
bonds (distance) P-C4' energy: -33.658
flat angles C4'-P-C4' energy: -34.122
flat angles P-C4'-P energy: -22.011
tors. eta vs tors. theta energy: -47.537
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 130
Temperature: 1.050000
Total energy: -542.448297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.448297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.687193 (E_RNA)
where:
Base-Base interactions energy: -388.246
where: short stacking energy: -151.256
Base-Backbone interact. energy: -0.402
local terms energy: -154.187001
where:
bonds (distance) C4'-P energy: -27.274
bonds (distance) P-C4' energy: -28.765
flat angles C4'-P-C4' energy: -26.268
flat angles P-C4'-P energy: -24.724
tors. eta vs tors. theta energy: -47.156
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 130
Temperature: 1.100000
Total energy: -531.836940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.836940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.107929 (E_RNA)
where:
Base-Base interactions energy: -374.506
where: short stacking energy: -148.701
Base-Backbone interact. energy: -0.060
local terms energy: -157.541794
where:
bonds (distance) C4'-P energy: -29.029
bonds (distance) P-C4' energy: -30.424
flat angles C4'-P-C4' energy: -30.942
flat angles P-C4'-P energy: -21.941
tors. eta vs tors. theta energy: -45.206
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 130
Temperature: 1.150000
Total energy: -531.989824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.989824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.366080 (E_RNA)
where:
Base-Base interactions energy: -382.416
where: short stacking energy: -151.135
Base-Backbone interact. energy: -0.002
local terms energy: -149.947944
where:
bonds (distance) C4'-P energy: -22.568
bonds (distance) P-C4' energy: -28.010
flat angles C4'-P-C4' energy: -31.543
flat angles P-C4'-P energy: -18.863
tors. eta vs tors. theta energy: -48.964
Dist. restrs. and SS energy: 0.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 130
Temperature: 1.200000
Total energy: -523.995848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.995848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.832721 (E_RNA)
where:
Base-Base interactions energy: -385.765
where: short stacking energy: -152.825
Base-Backbone interact. energy: -0.001
local terms energy: -139.066761
where:
bonds (distance) C4'-P energy: -25.895
bonds (distance) P-C4' energy: -19.349
flat angles C4'-P-C4' energy: -24.950
flat angles P-C4'-P energy: -21.873
tors. eta vs tors. theta energy: -47.000
Dist. restrs. and SS energy: 0.837 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 130
Temperature: 1.250000
Total energy: -516.072618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.072618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.469038 (E_RNA)
where:
Base-Base interactions energy: -373.286
where: short stacking energy: -142.684
Base-Backbone interact. energy: -0.121
local terms energy: -143.061048
where:
bonds (distance) C4'-P energy: -24.099
bonds (distance) P-C4' energy: -22.445
flat angles C4'-P-C4' energy: -28.439
flat angles P-C4'-P energy: -22.302
tors. eta vs tors. theta energy: -45.775
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: 5
=====================================
Write number: 130
Temperature: 1.300000
Total energy: -486.212369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.212369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.394113 (E_RNA)
where:
Base-Base interactions energy: -357.224
where: short stacking energy: -135.810
Base-Backbone interact. energy: -0.834
local terms energy: -128.336175
where:
bonds (distance) C4'-P energy: -16.533
bonds (distance) P-C4' energy: -18.306
flat angles C4'-P-C4' energy: -29.120
flat angles P-C4'-P energy: -20.276
tors. eta vs tors. theta energy: -44.101
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 130
Temperature: 1.350000
Total energy: -496.264422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.264422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.619857 (E_RNA)
where:
Base-Base interactions energy: -369.578
where: short stacking energy: -139.637
Base-Backbone interact. energy: -0.567
local terms energy: -126.474683
where:
bonds (distance) C4'-P energy: -17.527
bonds (distance) P-C4' energy: -21.893
flat angles C4'-P-C4' energy: -27.655
flat angles P-C4'-P energy: -17.722
tors. eta vs tors. theta energy: -41.678
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: 1, replica: 9
=====================================
Write number: 131
Temperature: 0.900000
Total energy: -559.485328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.485328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.522796 (E_RNA)
where:
Base-Base interactions energy: -401.676
where: short stacking energy: -158.706
Base-Backbone interact. energy: -0.048
local terms energy: -157.798923
where:
bonds (distance) C4'-P energy: -25.179
bonds (distance) P-C4' energy: -27.246
flat angles C4'-P-C4' energy: -33.578
flat angles P-C4'-P energy: -24.501
tors. eta vs tors. theta energy: -47.295
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: 2, replica: 1
=====================================
Write number: 131
Temperature: 0.950000
Total energy: -556.521715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.521715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.744352 (E_RNA)
where:
Base-Base interactions energy: -392.044
where: short stacking energy: -157.508
Base-Backbone interact. energy: -0.001
local terms energy: -164.699626
where:
bonds (distance) C4'-P energy: -30.495
bonds (distance) P-C4' energy: -26.303
flat angles C4'-P-C4' energy: -32.835
flat angles P-C4'-P energy: -26.996
tors. eta vs tors. theta energy: -48.071
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 131
Temperature: 1.000000
Total energy: -555.063338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.063338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.543437 (E_RNA)
where:
Base-Base interactions energy: -398.038
where: short stacking energy: -161.063
Base-Backbone interact. energy: -0.001
local terms energy: -157.578224
where:
bonds (distance) C4'-P energy: -28.421
bonds (distance) P-C4' energy: -27.405
flat angles C4'-P-C4' energy: -32.150
flat angles P-C4'-P energy: -22.913
tors. eta vs tors. theta energy: -46.691
Dist. restrs. and SS energy: 0.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 131
Temperature: 1.050000
Total energy: -542.177081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.177081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.554242 (E_RNA)
where:
Base-Base interactions energy: -384.878
where: short stacking energy: -150.179
Base-Backbone interact. energy: -0.001
local terms energy: -157.675439
where:
bonds (distance) C4'-P energy: -30.137
bonds (distance) P-C4' energy: -26.323
flat angles C4'-P-C4' energy: -27.069
flat angles P-C4'-P energy: -23.793
tors. eta vs tors. theta energy: -50.353
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 131
Temperature: 1.100000
Total energy: -525.264634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.264634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.894289 (E_RNA)
where:
Base-Base interactions energy: -381.831
where: short stacking energy: -153.510
Base-Backbone interact. energy: -0.012
local terms energy: -144.387347
where:
bonds (distance) C4'-P energy: -24.965
bonds (distance) P-C4' energy: -22.130
flat angles C4'-P-C4' energy: -28.128
flat angles P-C4'-P energy: -20.008
tors. eta vs tors. theta energy: -49.157
Dist. restrs. and SS energy: 0.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 131
Temperature: 1.150000
Total energy: -525.393640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.393640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.713613 (E_RNA)
where:
Base-Base interactions energy: -389.571
where: short stacking energy: -154.093
Base-Backbone interact. energy: -0.001
local terms energy: -136.141670
where:
bonds (distance) C4'-P energy: -15.152
bonds (distance) P-C4' energy: -18.579
flat angles C4'-P-C4' energy: -29.184
flat angles P-C4'-P energy: -25.188
tors. eta vs tors. theta energy: -48.037
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 131
Temperature: 1.200000
Total energy: -522.254249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.254249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.727336 (E_RNA)
where:
Base-Base interactions energy: -373.840
where: short stacking energy: -139.217
Base-Backbone interact. energy: -0.160
local terms energy: -149.530548
where:
bonds (distance) C4'-P energy: -17.580
bonds (distance) P-C4' energy: -30.507
flat angles C4'-P-C4' energy: -29.596
flat angles P-C4'-P energy: -26.392
tors. eta vs tors. theta energy: -45.456
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.803 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 131
Temperature: 1.250000
Total energy: -516.238766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.238766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.439641 (E_RNA)
where:
Base-Base interactions energy: -373.752
where: short stacking energy: -142.064
Base-Backbone interact. energy: -0.005
local terms energy: -142.682607
where:
bonds (distance) C4'-P energy: -21.224
bonds (distance) P-C4' energy: -22.104
flat angles C4'-P-C4' energy: -27.561
flat angles P-C4'-P energy: -22.746
tors. eta vs tors. theta energy: -49.046
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 131
Temperature: 1.300000
Total energy: -492.905056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.905056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.680828 (E_RNA)
where:
Base-Base interactions energy: -360.053
where: short stacking energy: -140.144
Base-Backbone interact. energy: -0.001
local terms energy: -133.627417
where:
bonds (distance) C4'-P energy: -23.000
bonds (distance) P-C4' energy: -23.920
flat angles C4'-P-C4' energy: -23.482
flat angles P-C4'-P energy: -19.787
tors. eta vs tors. theta energy: -43.438
Dist. restrs. and SS energy: 0.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 131
Temperature: 1.350000
Total energy: -475.771602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.771602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.170043 (E_RNA)
where:
Base-Base interactions energy: -333.553
where: short stacking energy: -125.793
Base-Backbone interact. energy: -0.096
local terms energy: -142.521186
where:
bonds (distance) C4'-P energy: -28.384
bonds (distance) P-C4' energy: -23.927
flat angles C4'-P-C4' energy: -27.833
flat angles P-C4'-P energy: -19.279
tors. eta vs tors. theta energy: -43.098
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 132
Temperature: 0.900000
Total energy: -563.050728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.050728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.257049 (E_RNA)
where:
Base-Base interactions energy: -402.427
where: short stacking energy: -155.985
Base-Backbone interact. energy: -0.211
local terms energy: -160.619055
where:
bonds (distance) C4'-P energy: -26.687
bonds (distance) P-C4' energy: -27.604
flat angles C4'-P-C4' energy: -30.046
flat angles P-C4'-P energy: -25.736
tors. eta vs tors. theta energy: -50.546
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 132
Temperature: 0.950000
Total energy: -558.712859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.712859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.875965 (E_RNA)
where:
Base-Base interactions energy: -389.642
where: short stacking energy: -155.121
Base-Backbone interact. energy: -0.002
local terms energy: -169.581251
where:
bonds (distance) C4'-P energy: -30.044
bonds (distance) P-C4' energy: -31.613
flat angles C4'-P-C4' energy: -31.630
flat angles P-C4'-P energy: -26.263
tors. eta vs tors. theta energy: -50.030
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 132
Temperature: 1.000000
Total energy: -546.711210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.711210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.799214 (E_RNA)
where:
Base-Base interactions energy: -389.448
where: short stacking energy: -156.112
Base-Backbone interact. energy: -0.401
local terms energy: -157.082431
where:
bonds (distance) C4'-P energy: -27.403
bonds (distance) P-C4' energy: -28.663
flat angles C4'-P-C4' energy: -27.223
flat angles P-C4'-P energy: -23.487
tors. eta vs tors. theta energy: -50.306
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 132
Temperature: 1.050000
Total energy: -550.361302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.361302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.730345 (E_RNA)
where:
Base-Base interactions energy: -392.277
where: short stacking energy: -155.502
Base-Backbone interact. energy: -0.001
local terms energy: -158.452254
where:
bonds (distance) C4'-P energy: -28.745
bonds (distance) P-C4' energy: -24.065
flat angles C4'-P-C4' energy: -30.931
flat angles P-C4'-P energy: -25.239
tors. eta vs tors. theta energy: -49.472
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 132
Temperature: 1.100000
Total energy: -523.901707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.901707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.504876 (E_RNA)
where:
Base-Base interactions energy: -380.640
where: short stacking energy: -147.781
Base-Backbone interact. energy: -0.054
local terms energy: -145.734280
where:
bonds (distance) C4'-P energy: -27.456
bonds (distance) P-C4' energy: -28.402
flat angles C4'-P-C4' energy: -27.628
flat angles P-C4'-P energy: -14.956
tors. eta vs tors. theta energy: -47.293
Dist. restrs. and SS energy: 0.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.923 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 132
Temperature: 1.150000
Total energy: -526.864722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.864722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.176310 (E_RNA)
where:
Base-Base interactions energy: -376.252
where: short stacking energy: -147.927
Base-Backbone interact. energy: -0.050
local terms energy: -150.873874
where:
bonds (distance) C4'-P energy: -28.654
bonds (distance) P-C4' energy: -24.712
flat angles C4'-P-C4' energy: -30.431
flat angles P-C4'-P energy: -21.325
tors. eta vs tors. theta energy: -45.752
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 132
Temperature: 1.200000
Total energy: -534.585295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.585295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.335180 (E_RNA)
where:
Base-Base interactions energy: -377.629
where: short stacking energy: -146.573
Base-Backbone interact. energy: -0.003
local terms energy: -160.397143
where:
bonds (distance) C4'-P energy: -30.914
bonds (distance) P-C4' energy: -23.931
flat angles C4'-P-C4' energy: -32.089
flat angles P-C4'-P energy: -25.265
tors. eta vs tors. theta energy: -48.198
Dist. restrs. and SS energy: 0.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.694 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 132
Temperature: 1.250000
Total energy: -517.991022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.991022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.283457 (E_RNA)
where:
Base-Base interactions energy: -370.157
where: short stacking energy: -144.029
Base-Backbone interact. energy: -0.003
local terms energy: -148.538963
where:
bonds (distance) C4'-P energy: -29.185
bonds (distance) P-C4' energy: -28.078
flat angles C4'-P-C4' energy: -27.844
flat angles P-C4'-P energy: -19.551
tors. eta vs tors. theta energy: -43.881
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 132
Temperature: 1.300000
Total energy: -486.498899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.498899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.078936 (E_RNA)
where:
Base-Base interactions energy: -350.595
where: short stacking energy: -140.419
Base-Backbone interact. energy: -0.104
local terms energy: -136.379355
where:
bonds (distance) C4'-P energy: -29.737
bonds (distance) P-C4' energy: -16.824
flat angles C4'-P-C4' energy: -25.357
flat angles P-C4'-P energy: -21.122
tors. eta vs tors. theta energy: -43.340
Dist. restrs. and SS energy: 0.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 132
Temperature: 1.350000
Total energy: -484.291205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.291205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.262374 (E_RNA)
where:
Base-Base interactions energy: -348.466
where: short stacking energy: -133.425
Base-Backbone interact. energy: -0.003
local terms energy: -136.793355
where:
bonds (distance) C4'-P energy: -19.440
bonds (distance) P-C4' energy: -20.301
flat angles C4'-P-C4' energy: -30.650
flat angles P-C4'-P energy: -20.208
tors. eta vs tors. theta energy: -46.195
Dist. restrs. and SS energy: 0.971 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 133
Temperature: 0.900000
Total energy: -568.513646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.513646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.571579 (E_RNA)
where:
Base-Base interactions energy: -402.026
where: short stacking energy: -162.353
Base-Backbone interact. energy: -0.231
local terms energy: -166.314773
where:
bonds (distance) C4'-P energy: -30.063
bonds (distance) P-C4' energy: -30.864
flat angles C4'-P-C4' energy: -31.792
flat angles P-C4'-P energy: -25.578
tors. eta vs tors. theta energy: -48.018
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 133
Temperature: 0.950000
Total energy: -562.852345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.852345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.185735 (E_RNA)
where:
Base-Base interactions energy: -401.081
where: short stacking energy: -158.361
Base-Backbone interact. energy: -0.082
local terms energy: -162.022273
where:
bonds (distance) C4'-P energy: -24.388
bonds (distance) P-C4' energy: -32.078
flat angles C4'-P-C4' energy: -33.604
flat angles P-C4'-P energy: -21.851
tors. eta vs tors. theta energy: -50.101
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 133
Temperature: 1.000000
Total energy: -548.735695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.735695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.147943 (E_RNA)
where:
Base-Base interactions energy: -391.857
where: short stacking energy: -154.304
Base-Backbone interact. energy: -0.001
local terms energy: -157.290479
where:
bonds (distance) C4'-P energy: -27.191
bonds (distance) P-C4' energy: -27.584
flat angles C4'-P-C4' energy: -32.328
flat angles P-C4'-P energy: -20.135
tors. eta vs tors. theta energy: -50.053
Dist. restrs. and SS energy: 0.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 133
Temperature: 1.050000
Total energy: -532.726441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.726441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.837499 (E_RNA)
where:
Base-Base interactions energy: -386.434
where: short stacking energy: -152.755
Base-Backbone interact. energy: -0.064
local terms energy: -146.339935
where:
bonds (distance) C4'-P energy: -22.318
bonds (distance) P-C4' energy: -25.508
flat angles C4'-P-C4' energy: -31.216
flat angles P-C4'-P energy: -23.384
tors. eta vs tors. theta energy: -43.915
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 133
Temperature: 1.100000
Total energy: -540.760893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.760893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.198174 (E_RNA)
where:
Base-Base interactions energy: -385.451
where: short stacking energy: -150.184
Base-Backbone interact. energy: -0.007
local terms energy: -155.739555
where:
bonds (distance) C4'-P energy: -28.462
bonds (distance) P-C4' energy: -31.204
flat angles C4'-P-C4' energy: -30.633
flat angles P-C4'-P energy: -22.814
tors. eta vs tors. theta energy: -42.625
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 133
Temperature: 1.150000
Total energy: -519.142807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.142807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.604221 (E_RNA)
where:
Base-Base interactions energy: -366.689
where: short stacking energy: -146.913
Base-Backbone interact. energy: -0.222
local terms energy: -152.692404
where:
bonds (distance) C4'-P energy: -26.785
bonds (distance) P-C4' energy: -29.771
flat angles C4'-P-C4' energy: -28.193
flat angles P-C4'-P energy: -21.626
tors. eta vs tors. theta energy: -46.316
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 133
Temperature: 1.200000
Total energy: -521.763764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.763764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.982410 (E_RNA)
where:
Base-Base interactions energy: -380.015
where: short stacking energy: -148.704
Base-Backbone interact. energy: -0.029
local terms energy: -141.938156
where:
bonds (distance) C4'-P energy: -23.767
bonds (distance) P-C4' energy: -25.497
flat angles C4'-P-C4' energy: -28.913
flat angles P-C4'-P energy: -18.497
tors. eta vs tors. theta energy: -45.263
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 133
Temperature: 1.250000
Total energy: -516.388666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.388666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.022854 (E_RNA)
where:
Base-Base interactions energy: -359.249
where: short stacking energy: -139.630
Base-Backbone interact. energy: -0.051
local terms energy: -157.723192
where:
bonds (distance) C4'-P energy: -28.702
bonds (distance) P-C4' energy: -29.168
flat angles C4'-P-C4' energy: -32.100
flat angles P-C4'-P energy: -24.194
tors. eta vs tors. theta energy: -43.558
Dist. restrs. and SS energy: 0.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 133
Temperature: 1.300000
Total energy: -493.031443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.031443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.365501 (E_RNA)
where:
Base-Base interactions energy: -359.727
where: short stacking energy: -133.839
Base-Backbone interact. energy: 0.057
local terms energy: -133.695555
where:
bonds (distance) C4'-P energy: -21.131
bonds (distance) P-C4' energy: -20.048
flat angles C4'-P-C4' energy: -29.319
flat angles P-C4'-P energy: -20.408
tors. eta vs tors. theta energy: -42.790
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 133
Temperature: 1.350000
Total energy: -488.479226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.479226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.846358 (E_RNA)
where:
Base-Base interactions energy: -349.431
where: short stacking energy: -133.872
Base-Backbone interact. energy: -0.398
local terms energy: -139.017899
where:
bonds (distance) C4'-P energy: -26.631
bonds (distance) P-C4' energy: -31.535
flat angles C4'-P-C4' energy: -20.945
flat angles P-C4'-P energy: -18.779
tors. eta vs tors. theta energy: -41.127
Dist. restrs. and SS energy: 0.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 134
Temperature: 0.900000
Total energy: -569.199662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.199662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.429300 (E_RNA)
where:
Base-Base interactions energy: -408.229
where: short stacking energy: -161.964
Base-Backbone interact. energy: -0.002
local terms energy: -161.197744
where:
bonds (distance) C4'-P energy: -28.828
bonds (distance) P-C4' energy: -30.728
flat angles C4'-P-C4' energy: -31.297
flat angles P-C4'-P energy: -23.654
tors. eta vs tors. theta energy: -46.692
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 134
Temperature: 0.950000
Total energy: -564.865977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.865977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.298491 (E_RNA)
where:
Base-Base interactions energy: -404.093
where: short stacking energy: -163.266
Base-Backbone interact. energy: -0.001
local terms energy: -161.204185
where:
bonds (distance) C4'-P energy: -18.981
bonds (distance) P-C4' energy: -35.016
flat angles C4'-P-C4' energy: -34.149
flat angles P-C4'-P energy: -26.593
tors. eta vs tors. theta energy: -46.465
Dist. restrs. and SS energy: 0.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 134
Temperature: 1.000000
Total energy: -546.689747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.689747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.975509 (E_RNA)
where:
Base-Base interactions energy: -387.179
where: short stacking energy: -154.118
Base-Backbone interact. energy: -0.042
local terms energy: -159.754568
where:
bonds (distance) C4'-P energy: -25.163
bonds (distance) P-C4' energy: -28.835
flat angles C4'-P-C4' energy: -32.108
flat angles P-C4'-P energy: -25.027
tors. eta vs tors. theta energy: -48.622
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 134
Temperature: 1.050000
Total energy: -547.594417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.594417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.724415 (E_RNA)
where:
Base-Base interactions energy: -391.537
where: short stacking energy: -150.137
Base-Backbone interact. energy: -0.148
local terms energy: -156.344956
where:
bonds (distance) C4'-P energy: -26.228
bonds (distance) P-C4' energy: -29.553
flat angles C4'-P-C4' energy: -30.696
flat angles P-C4'-P energy: -22.403
tors. eta vs tors. theta energy: -47.465
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 134
Temperature: 1.100000
Total energy: -524.368651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.368651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.668335 (E_RNA)
where:
Base-Base interactions energy: -374.843
where: short stacking energy: -143.688
Base-Backbone interact. energy: -0.157
local terms energy: -149.668517
where:
bonds (distance) C4'-P energy: -23.383
bonds (distance) P-C4' energy: -26.179
flat angles C4'-P-C4' energy: -32.088
flat angles P-C4'-P energy: -21.944
tors. eta vs tors. theta energy: -46.074
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 134
Temperature: 1.150000
Total energy: -526.175286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.175286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.033063 (E_RNA)
where:
Base-Base interactions energy: -380.806
where: short stacking energy: -151.848
Base-Backbone interact. energy: -0.006
local terms energy: -148.147082
where:
bonds (distance) C4'-P energy: -25.393
bonds (distance) P-C4' energy: -21.300
flat angles C4'-P-C4' energy: -29.824
flat angles P-C4'-P energy: -23.577
tors. eta vs tors. theta energy: -48.053
Dist. restrs. and SS energy: 0.858 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.926 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 134
Temperature: 1.200000
Total energy: -509.457926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.457926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.714240 (E_RNA)
where:
Base-Base interactions energy: -357.091
where: short stacking energy: -142.350
Base-Backbone interact. energy: -0.291
local terms energy: -152.929262
where:
bonds (distance) C4'-P energy: -29.107
bonds (distance) P-C4' energy: -29.453
flat angles C4'-P-C4' energy: -24.517
flat angles P-C4'-P energy: -22.775
tors. eta vs tors. theta energy: -47.077
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.596 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 134
Temperature: 1.250000
Total energy: -502.715577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.715577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.733859 (E_RNA)
where:
Base-Base interactions energy: -361.308
where: short stacking energy: -138.321
Base-Backbone interact. energy: -0.001
local terms energy: -141.424912
where:
bonds (distance) C4'-P energy: -27.196
bonds (distance) P-C4' energy: -21.683
flat angles C4'-P-C4' energy: -24.898
flat angles P-C4'-P energy: -23.479
tors. eta vs tors. theta energy: -44.169
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: 9, replica: 5
=====================================
Write number: 134
Temperature: 1.300000
Total energy: -507.424585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.424585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.027475 (E_RNA)
where:
Base-Base interactions energy: -354.562
where: short stacking energy: -136.987
Base-Backbone interact. energy: -0.016
local terms energy: -153.449282
where:
bonds (distance) C4'-P energy: -28.009
bonds (distance) P-C4' energy: -29.678
flat angles C4'-P-C4' energy: -29.094
flat angles P-C4'-P energy: -19.941
tors. eta vs tors. theta energy: -46.728
Dist. restrs. and SS energy: 0.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 134
Temperature: 1.350000
Total energy: -504.387907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.387907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.368527 (E_RNA)
where:
Base-Base interactions energy: -365.982
where: short stacking energy: -145.720
Base-Backbone interact. energy: 0.100
local terms energy: -139.486616
where:
bonds (distance) C4'-P energy: -29.226
bonds (distance) P-C4' energy: -18.141
flat angles C4'-P-C4' energy: -26.627
flat angles P-C4'-P energy: -20.208
tors. eta vs tors. theta energy: -45.285
Dist. restrs. and SS energy: 0.981 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 135
Temperature: 0.900000
Total energy: -569.460906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.460906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.699901 (E_RNA)
where:
Base-Base interactions energy: -401.987
where: short stacking energy: -163.814
Base-Backbone interact. energy: -0.361
local terms energy: -167.351494
where:
bonds (distance) C4'-P energy: -28.341
bonds (distance) P-C4' energy: -31.234
flat angles C4'-P-C4' energy: -32.482
flat angles P-C4'-P energy: -24.557
tors. eta vs tors. theta energy: -50.738
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 135
Temperature: 0.950000
Total energy: -566.979907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.979907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.099114 (E_RNA)
where:
Base-Base interactions energy: -403.502
where: short stacking energy: -159.096
Base-Backbone interact. energy: -0.003
local terms energy: -163.593349
where:
bonds (distance) C4'-P energy: -28.460
bonds (distance) P-C4' energy: -32.659
flat angles C4'-P-C4' energy: -31.440
flat angles P-C4'-P energy: -24.366
tors. eta vs tors. theta energy: -46.667
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 135
Temperature: 1.000000
Total energy: -541.232721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.232721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.981849 (E_RNA)
where:
Base-Base interactions energy: -387.591
where: short stacking energy: -155.567
Base-Backbone interact. energy: -0.017
local terms energy: -154.373313
where:
bonds (distance) C4'-P energy: -25.228
bonds (distance) P-C4' energy: -27.160
flat angles C4'-P-C4' energy: -30.034
flat angles P-C4'-P energy: -21.893
tors. eta vs tors. theta energy: -50.058
Dist. restrs. and SS energy: 0.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 135
Temperature: 1.050000
Total energy: -539.438863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.438863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.817065 (E_RNA)
where:
Base-Base interactions energy: -389.286
where: short stacking energy: -160.719
Base-Backbone interact. energy: -0.002
local terms energy: -151.460821
where:
bonds (distance) C4'-P energy: -27.708
bonds (distance) P-C4' energy: -27.111
flat angles C4'-P-C4' energy: -29.188
flat angles P-C4'-P energy: -19.902
tors. eta vs tors. theta energy: -47.552
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.931 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 135
Temperature: 1.100000
Total energy: -534.003248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.003248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.520285 (E_RNA)
where:
Base-Base interactions energy: -384.166
where: short stacking energy: -155.263
Base-Backbone interact. energy: -0.158
local terms energy: -150.196299
where:
bonds (distance) C4'-P energy: -22.077
bonds (distance) P-C4' energy: -29.586
flat angles C4'-P-C4' energy: -30.235
flat angles P-C4'-P energy: -21.816
tors. eta vs tors. theta energy: -46.481
Dist. restrs. and SS energy: 0.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 135
Temperature: 1.150000
Total energy: -529.963445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.963445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.251429 (E_RNA)
where:
Base-Base interactions energy: -378.369
where: short stacking energy: -147.740
Base-Backbone interact. energy: -0.049
local terms energy: -151.832960
where:
bonds (distance) C4'-P energy: -25.496
bonds (distance) P-C4' energy: -23.247
flat angles C4'-P-C4' energy: -29.257
flat angles P-C4'-P energy: -25.051
tors. eta vs tors. theta energy: -48.782
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 135
Temperature: 1.200000
Total energy: -513.832436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.832436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.138896 (E_RNA)
where:
Base-Base interactions energy: -374.046
where: short stacking energy: -148.639
Base-Backbone interact. energy: -0.007
local terms energy: -140.085938
where:
bonds (distance) C4'-P energy: -25.692
bonds (distance) P-C4' energy: -16.222
flat angles C4'-P-C4' energy: -32.942
flat angles P-C4'-P energy: -18.667
tors. eta vs tors. theta energy: -46.564
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 135
Temperature: 1.250000
Total energy: -508.477884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.477884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.965999 (E_RNA)
where:
Base-Base interactions energy: -378.463
where: short stacking energy: -146.598
Base-Backbone interact. energy: -0.005
local terms energy: -131.361302
where:
bonds (distance) C4'-P energy: -22.115
bonds (distance) P-C4' energy: -20.830
flat angles C4'-P-C4' energy: -25.029
flat angles P-C4'-P energy: -19.775
tors. eta vs tors. theta energy: -43.612
Dist. restrs. and SS energy: 0.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.863 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 135
Temperature: 1.300000
Total energy: -506.676596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.676596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.283436 (E_RNA)
where:
Base-Base interactions energy: -361.478
where: short stacking energy: -141.747
Base-Backbone interact. energy: -0.136
local terms energy: -145.668756
where:
bonds (distance) C4'-P energy: -24.399
bonds (distance) P-C4' energy: -27.558
flat angles C4'-P-C4' energy: -27.276
flat angles P-C4'-P energy: -20.450
tors. eta vs tors. theta energy: -45.986
Dist. restrs. and SS energy: 0.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 135
Temperature: 1.350000
Total energy: -503.449205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.449205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.838742 (E_RNA)
where:
Base-Base interactions energy: -370.845
where: short stacking energy: -146.882
Base-Backbone interact. energy: -0.025
local terms energy: -133.159288
where:
bonds (distance) C4'-P energy: -22.633
bonds (distance) P-C4' energy: -12.384
flat angles C4'-P-C4' energy: -30.556
flat angles P-C4'-P energy: -19.524
tors. eta vs tors. theta energy: -48.063
Dist. restrs. and SS energy: 0.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 136
Temperature: 0.900000
Total energy: -568.435124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.435124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.542759 (E_RNA)
where:
Base-Base interactions energy: -408.261
where: short stacking energy: -168.978
Base-Backbone interact. energy: -0.001
local terms energy: -160.280124
where:
bonds (distance) C4'-P energy: -31.907
bonds (distance) P-C4' energy: -20.405
flat angles C4'-P-C4' energy: -31.720
flat angles P-C4'-P energy: -25.681
tors. eta vs tors. theta energy: -50.567
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 136
Temperature: 0.950000
Total energy: -559.233500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.233500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.487542 (E_RNA)
where:
Base-Base interactions energy: -400.775
where: short stacking energy: -159.971
Base-Backbone interact. energy: -0.001
local terms energy: -158.711676
where:
bonds (distance) C4'-P energy: -30.513
bonds (distance) P-C4' energy: -30.148
flat angles C4'-P-C4' energy: -29.621
flat angles P-C4'-P energy: -21.880
tors. eta vs tors. theta energy: -46.548
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 136
Temperature: 1.000000
Total energy: -550.619519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.619519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.868076 (E_RNA)
where:
Base-Base interactions energy: -392.015
where: short stacking energy: -152.192
Base-Backbone interact. energy: -0.294
local terms energy: -158.561801
where:
bonds (distance) C4'-P energy: -20.134
bonds (distance) P-C4' energy: -32.655
flat angles C4'-P-C4' energy: -30.223
flat angles P-C4'-P energy: -28.731
tors. eta vs tors. theta energy: -46.819
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 136
Temperature: 1.050000
Total energy: -544.135761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.135761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.494243 (E_RNA)
where:
Base-Base interactions energy: -390.810
where: short stacking energy: -155.012
Base-Backbone interact. energy: -0.025
local terms energy: -153.659038
where:
bonds (distance) C4'-P energy: -25.561
bonds (distance) P-C4' energy: -30.569
flat angles C4'-P-C4' energy: -29.853
flat angles P-C4'-P energy: -21.268
tors. eta vs tors. theta energy: -46.408
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 136
Temperature: 1.100000
Total energy: -535.901136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.901136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.156471 (E_RNA)
where:
Base-Base interactions energy: -393.933
where: short stacking energy: -153.884
Base-Backbone interact. energy: 0.532
local terms energy: -142.755417
where:
bonds (distance) C4'-P energy: -20.309
bonds (distance) P-C4' energy: -24.241
flat angles C4'-P-C4' energy: -27.994
flat angles P-C4'-P energy: -22.164
tors. eta vs tors. theta energy: -48.048
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 136
Temperature: 1.150000
Total energy: -532.631438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.631438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.293174 (E_RNA)
where:
Base-Base interactions energy: -386.003
where: short stacking energy: -155.583
Base-Backbone interact. energy: -0.008
local terms energy: -147.282257
where:
bonds (distance) C4'-P energy: -28.803
bonds (distance) P-C4' energy: -21.269
flat angles C4'-P-C4' energy: -30.287
flat angles P-C4'-P energy: -17.711
tors. eta vs tors. theta energy: -49.212
Dist. restrs. and SS energy: 0.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 136
Temperature: 1.200000
Total energy: -512.719604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.719604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.896530 (E_RNA)
where:
Base-Base interactions energy: -371.319
where: short stacking energy: -145.008
Base-Backbone interact. energy: -0.824
local terms energy: -140.753987
where:
bonds (distance) C4'-P energy: -26.051
bonds (distance) P-C4' energy: -25.898
flat angles C4'-P-C4' energy: -29.154
flat angles P-C4'-P energy: -18.986
tors. eta vs tors. theta energy: -40.665
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 136
Temperature: 1.250000
Total energy: -507.989327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.989327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.063980 (E_RNA)
where:
Base-Base interactions energy: -353.531
where: short stacking energy: -137.341
Base-Backbone interact. energy: -0.064
local terms energy: -154.469189
where:
bonds (distance) C4'-P energy: -24.391
bonds (distance) P-C4' energy: -30.413
flat angles C4'-P-C4' energy: -29.532
flat angles P-C4'-P energy: -23.976
tors. eta vs tors. theta energy: -46.157
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: 9, replica: 3
=====================================
Write number: 136
Temperature: 1.300000
Total energy: -511.134523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.134523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.701432 (E_RNA)
where:
Base-Base interactions energy: -362.440
where: short stacking energy: -136.200
Base-Backbone interact. energy: 0.047
local terms energy: -149.492922
where:
bonds (distance) C4'-P energy: -20.247
bonds (distance) P-C4' energy: -30.323
flat angles C4'-P-C4' energy: -33.539
flat angles P-C4'-P energy: -22.884
tors. eta vs tors. theta energy: -42.500
Dist. restrs. and SS energy: 0.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 136
Temperature: 1.350000
Total energy: -491.892676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.892676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.208840 (E_RNA)
where:
Base-Base interactions energy: -361.078
where: short stacking energy: -139.173
Base-Backbone interact. energy: -1.043
local terms energy: -132.540750
where:
bonds (distance) C4'-P energy: -23.395
bonds (distance) P-C4' energy: -20.585
flat angles C4'-P-C4' energy: -24.562
flat angles P-C4'-P energy: -18.710
tors. eta vs tors. theta energy: -45.289
Dist. restrs. and SS energy: 1.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.454 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 137
Temperature: 0.900000
Total energy: -572.172861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.172861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.701633 (E_RNA)
where:
Base-Base interactions energy: -402.727
where: short stacking energy: -168.677
Base-Backbone interact. energy: -0.306
local terms energy: -169.668087
where:
bonds (distance) C4'-P energy: -32.046
bonds (distance) P-C4' energy: -31.538
flat angles C4'-P-C4' energy: -31.946
flat angles P-C4'-P energy: -24.870
tors. eta vs tors. theta energy: -49.269
Dist. restrs. and SS energy: 0.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 137
Temperature: 0.950000
Total energy: -560.263952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.263952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.337381 (E_RNA)
where:
Base-Base interactions energy: -394.403
where: short stacking energy: -155.898
Base-Backbone interact. energy: -0.003
local terms energy: -167.316270
where:
bonds (distance) C4'-P energy: -30.588
bonds (distance) P-C4' energy: -30.233
flat angles C4'-P-C4' energy: -31.415
flat angles P-C4'-P energy: -26.946
tors. eta vs tors. theta energy: -48.135
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.385 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 137
Temperature: 1.000000
Total energy: -551.561373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.561373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.658642 (E_RNA)
where:
Base-Base interactions energy: -394.085
where: short stacking energy: -148.393
Base-Backbone interact. energy: -0.001
local terms energy: -157.572801
where:
bonds (distance) C4'-P energy: -32.446
bonds (distance) P-C4' energy: -27.204
flat angles C4'-P-C4' energy: -31.861
flat angles P-C4'-P energy: -18.975
tors. eta vs tors. theta energy: -47.086
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 137
Temperature: 1.050000
Total energy: -534.914829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.914829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.538902 (E_RNA)
where:
Base-Base interactions energy: -383.221
where: short stacking energy: -147.744
Base-Backbone interact. energy: 0.008
local terms energy: -152.325943
where:
bonds (distance) C4'-P energy: -21.434
bonds (distance) P-C4' energy: -28.751
flat angles C4'-P-C4' energy: -33.774
flat angles P-C4'-P energy: -21.792
tors. eta vs tors. theta energy: -46.574
Dist. restrs. and SS energy: 0.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 137
Temperature: 1.100000
Total energy: -542.059759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.059759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.189510 (E_RNA)
where:
Base-Base interactions energy: -392.172
where: short stacking energy: -151.754
Base-Backbone interact. energy: -0.002
local terms energy: -150.115499
where:
bonds (distance) C4'-P energy: -26.015
bonds (distance) P-C4' energy: -23.972
flat angles C4'-P-C4' energy: -30.250
flat angles P-C4'-P energy: -23.846
tors. eta vs tors. theta energy: -46.032
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 137
Temperature: 1.150000
Total energy: -521.157606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.157606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.656768 (E_RNA)
where:
Base-Base interactions energy: -374.395
where: short stacking energy: -145.560
Base-Backbone interact. energy: -0.000
local terms energy: -147.261506
where:
bonds (distance) C4'-P energy: -24.198
bonds (distance) P-C4' energy: -24.857
flat angles C4'-P-C4' energy: -30.126
flat angles P-C4'-P energy: -19.163
tors. eta vs tors. theta energy: -48.918
Dist. restrs. and SS energy: 0.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 137
Temperature: 1.200000
Total energy: -516.775199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.775199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.930643 (E_RNA)
where:
Base-Base interactions energy: -367.469
where: short stacking energy: -142.237
Base-Backbone interact. energy: -0.100
local terms energy: -149.361260
where:
bonds (distance) C4'-P energy: -25.647
bonds (distance) P-C4' energy: -29.478
flat angles C4'-P-C4' energy: -24.990
flat angles P-C4'-P energy: -21.946
tors. eta vs tors. theta energy: -47.301
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: 8, replica: 3
=====================================
Write number: 137
Temperature: 1.250000
Total energy: -495.161990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.161990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.609695 (E_RNA)
where:
Base-Base interactions energy: -361.110
where: short stacking energy: -133.985
Base-Backbone interact. energy: -0.265
local terms energy: -134.234915
where:
bonds (distance) C4'-P energy: -19.836
bonds (distance) P-C4' energy: -24.987
flat angles C4'-P-C4' energy: -30.048
flat angles P-C4'-P energy: -16.633
tors. eta vs tors. theta energy: -42.730
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: 9, replica: 5
=====================================
Write number: 137
Temperature: 1.300000
Total energy: -497.989849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.989849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.350760 (E_RNA)
where:
Base-Base interactions energy: -351.472
where: short stacking energy: -135.087
Base-Backbone interact. energy: -0.119
local terms energy: -147.337688
where:
bonds (distance) C4'-P energy: -24.876
bonds (distance) P-C4' energy: -30.887
flat angles C4'-P-C4' energy: -25.062
flat angles P-C4'-P energy: -22.971
tors. eta vs tors. theta energy: -43.541
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 137
Temperature: 1.350000
Total energy: -487.772029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.772029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.951519 (E_RNA)
where:
Base-Base interactions energy: -354.751
where: short stacking energy: -131.675
Base-Backbone interact. energy: -0.201
local terms energy: -132.999869
where:
bonds (distance) C4'-P energy: -25.473
bonds (distance) P-C4' energy: -21.469
flat angles C4'-P-C4' energy: -25.905
flat angles P-C4'-P energy: -17.212
tors. eta vs tors. theta energy: -42.941
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: 1, replica: 9
=====================================
Write number: 138
Temperature: 0.900000
Total energy: -564.873728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.873728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.110043 (E_RNA)
where:
Base-Base interactions energy: -398.794
where: short stacking energy: -155.435
Base-Backbone interact. energy: -0.006
local terms energy: -166.309734
where:
bonds (distance) C4'-P energy: -28.592
bonds (distance) P-C4' energy: -32.493
flat angles C4'-P-C4' energy: -32.094
flat angles P-C4'-P energy: -26.296
tors. eta vs tors. theta energy: -46.835
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 138
Temperature: 0.950000
Total energy: -574.377322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.377322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.684684 (E_RNA)
where:
Base-Base interactions energy: -411.711
where: short stacking energy: -168.230
Base-Backbone interact. energy: -0.002
local terms energy: -162.971690
where:
bonds (distance) C4'-P energy: -23.055
bonds (distance) P-C4' energy: -29.152
flat angles C4'-P-C4' energy: -33.653
flat angles P-C4'-P energy: -24.646
tors. eta vs tors. theta energy: -52.465
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 138
Temperature: 1.000000
Total energy: -558.198859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.198859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.451481 (E_RNA)
where:
Base-Base interactions energy: -400.831
where: short stacking energy: -162.998
Base-Backbone interact. energy: -0.837
local terms energy: -157.204345
where:
bonds (distance) C4'-P energy: -24.993
bonds (distance) P-C4' energy: -27.601
flat angles C4'-P-C4' energy: -31.984
flat angles P-C4'-P energy: -24.224
tors. eta vs tors. theta energy: -48.401
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 138
Temperature: 1.050000
Total energy: -541.387528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.387528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.532598 (E_RNA)
where:
Base-Base interactions energy: -390.602
where: short stacking energy: -157.457
Base-Backbone interact. energy: -0.001
local terms energy: -150.929872
where:
bonds (distance) C4'-P energy: -26.221
bonds (distance) P-C4' energy: -22.004
flat angles C4'-P-C4' energy: -28.877
flat angles P-C4'-P energy: -25.908
tors. eta vs tors. theta energy: -47.920
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 138
Temperature: 1.100000
Total energy: -529.998110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.998110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.483594 (E_RNA)
where:
Base-Base interactions energy: -386.408
where: short stacking energy: -154.908
Base-Backbone interact. energy: -0.010
local terms energy: -144.065592
where:
bonds (distance) C4'-P energy: -23.053
bonds (distance) P-C4' energy: -16.965
flat angles C4'-P-C4' energy: -30.111
flat angles P-C4'-P energy: -24.070
tors. eta vs tors. theta energy: -49.866
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: 4
=====================================
Write number: 138
Temperature: 1.150000
Total energy: -537.916980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.916980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.154580 (E_RNA)
where:
Base-Base interactions energy: -383.990
where: short stacking energy: -156.713
Base-Backbone interact. energy: -0.001
local terms energy: -154.745068
where:
bonds (distance) C4'-P energy: -18.811
bonds (distance) P-C4' energy: -25.868
flat angles C4'-P-C4' energy: -30.554
flat angles P-C4'-P energy: -28.487
tors. eta vs tors. theta energy: -51.026
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 138
Temperature: 1.200000
Total energy: -502.481511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.481511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.485244 (E_RNA)
where:
Base-Base interactions energy: -366.114
where: short stacking energy: -141.331
Base-Backbone interact. energy: 0.791
local terms energy: -141.521544
where:
bonds (distance) C4'-P energy: -19.727
bonds (distance) P-C4' energy: -23.318
flat angles C4'-P-C4' energy: -28.776
flat angles P-C4'-P energy: -26.311
tors. eta vs tors. theta energy: -43.389
Dist. restrs. and SS energy: 1.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.359 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 138
Temperature: 1.250000
Total energy: -495.998414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.998414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.671325 (E_RNA)
where:
Base-Base interactions energy: -358.661
where: short stacking energy: -139.402
Base-Backbone interact. energy: -0.010
local terms energy: -137.999985
where:
bonds (distance) C4'-P energy: -17.947
bonds (distance) P-C4' energy: -27.447
flat angles C4'-P-C4' energy: -29.515
flat angles P-C4'-P energy: -18.685
tors. eta vs tors. theta energy: -44.405
Dist. restrs. and SS energy: 0.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 138
Temperature: 1.300000
Total energy: -502.311824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.311824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.040605 (E_RNA)
where:
Base-Base interactions energy: -366.454
where: short stacking energy: -142.987
Base-Backbone interact. energy: -0.003
local terms energy: -136.583649
where:
bonds (distance) C4'-P energy: -17.748
bonds (distance) P-C4' energy: -27.492
flat angles C4'-P-C4' energy: -29.835
flat angles P-C4'-P energy: -17.848
tors. eta vs tors. theta energy: -43.661
Dist. restrs. and SS energy: 0.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 138
Temperature: 1.350000
Total energy: -481.609415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.609415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.683655 (E_RNA)
where:
Base-Base interactions energy: -350.008
where: short stacking energy: -139.298
Base-Backbone interact. energy: 0.525
local terms energy: -132.200161
where:
bonds (distance) C4'-P energy: -22.840
bonds (distance) P-C4' energy: -20.741
flat angles C4'-P-C4' energy: -22.570
flat angles P-C4'-P energy: -19.738
tors. eta vs tors. theta energy: -46.311
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: 1, replica: 9
=====================================
Write number: 139
Temperature: 0.900000
Total energy: -562.491449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.491449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.513659 (E_RNA)
where:
Base-Base interactions energy: -396.954
where: short stacking energy: -152.706
Base-Backbone interact. energy: 1.044
local terms energy: -166.603702
where:
bonds (distance) C4'-P energy: -31.984
bonds (distance) P-C4' energy: -28.600
flat angles C4'-P-C4' energy: -29.015
flat angles P-C4'-P energy: -27.181
tors. eta vs tors. theta energy: -49.823
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 139
Temperature: 0.950000
Total energy: -567.343240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.343240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.645360 (E_RNA)
where:
Base-Base interactions energy: -401.811
where: short stacking energy: -161.607
Base-Backbone interact. energy: -0.002
local terms energy: -165.854591
where:
bonds (distance) C4'-P energy: -31.099
bonds (distance) P-C4' energy: -28.196
flat angles C4'-P-C4' energy: -32.192
flat angles P-C4'-P energy: -25.340
tors. eta vs tors. theta energy: -49.027
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 139
Temperature: 1.000000
Total energy: -551.526602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.526602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.111411 (E_RNA)
where:
Base-Base interactions energy: -389.293
where: short stacking energy: -158.281
Base-Backbone interact. energy: -0.058
local terms energy: -162.760382
where:
bonds (distance) C4'-P energy: -31.150
bonds (distance) P-C4' energy: -29.938
flat angles C4'-P-C4' energy: -32.716
flat angles P-C4'-P energy: -21.811
tors. eta vs tors. theta energy: -47.145
Dist. restrs. and SS energy: 0.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 139
Temperature: 1.050000
Total energy: -552.635995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.635995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.932884 (E_RNA)
where:
Base-Base interactions energy: -384.239
where: short stacking energy: -150.031
Base-Backbone interact. energy: -0.003
local terms energy: -168.690773
where:
bonds (distance) C4'-P energy: -29.503
bonds (distance) P-C4' energy: -27.550
flat angles C4'-P-C4' energy: -32.969
flat angles P-C4'-P energy: -28.664
tors. eta vs tors. theta energy: -50.005
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 139
Temperature: 1.100000
Total energy: -524.959012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.959012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.089989 (E_RNA)
where:
Base-Base interactions energy: -375.102
where: short stacking energy: -143.047
Base-Backbone interact. energy: -0.176
local terms energy: -150.166647
where:
bonds (distance) C4'-P energy: -30.024
bonds (distance) P-C4' energy: -27.708
flat angles C4'-P-C4' energy: -24.417
flat angles P-C4'-P energy: -23.509
tors. eta vs tors. theta energy: -44.509
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 139
Temperature: 1.150000
Total energy: -539.356315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.356315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.713617 (E_RNA)
where:
Base-Base interactions energy: -397.844
where: short stacking energy: -157.483
Base-Backbone interact. energy: -0.025
local terms energy: -141.844325
where:
bonds (distance) C4'-P energy: -23.016
bonds (distance) P-C4' energy: -16.923
flat angles C4'-P-C4' energy: -30.547
flat angles P-C4'-P energy: -23.314
tors. eta vs tors. theta energy: -48.044
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 139
Temperature: 1.200000
Total energy: -512.340355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.340355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.614568 (E_RNA)
where:
Base-Base interactions energy: -376.127
where: short stacking energy: -149.530
Base-Backbone interact. energy: -0.005
local terms energy: -137.431589
where:
bonds (distance) C4'-P energy: -20.354
bonds (distance) P-C4' energy: -22.742
flat angles C4'-P-C4' energy: -29.263
flat angles P-C4'-P energy: -21.749
tors. eta vs tors. theta energy: -43.324
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.949 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 139
Temperature: 1.250000
Total energy: -504.458656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.458656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.683547 (E_RNA)
where:
Base-Base interactions energy: -373.834
where: short stacking energy: -146.073
Base-Backbone interact. energy: -0.020
local terms energy: -130.829097
where:
bonds (distance) C4'-P energy: -22.851
bonds (distance) P-C4' energy: -21.136
flat angles C4'-P-C4' energy: -29.669
flat angles P-C4'-P energy: -12.733
tors. eta vs tors. theta energy: -44.440
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 139
Temperature: 1.300000
Total energy: -503.329609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.329609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.539498 (E_RNA)
where:
Base-Base interactions energy: -371.896
where: short stacking energy: -139.970
Base-Backbone interact. energy: -0.002
local terms energy: -131.642243
where:
bonds (distance) C4'-P energy: -21.255
bonds (distance) P-C4' energy: -23.118
flat angles C4'-P-C4' energy: -21.636
flat angles P-C4'-P energy: -20.370
tors. eta vs tors. theta energy: -45.264
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: 10, replica: 5
=====================================
Write number: 139
Temperature: 1.350000
Total energy: -484.469090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.469090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.024454 (E_RNA)
where:
Base-Base interactions energy: -352.985
where: short stacking energy: -132.139
Base-Backbone interact. energy: -0.202
local terms energy: -131.838379
where:
bonds (distance) C4'-P energy: -25.104
bonds (distance) P-C4' energy: -22.680
flat angles C4'-P-C4' energy: -27.568
flat angles P-C4'-P energy: -17.787
tors. eta vs tors. theta energy: -38.699
Dist. restrs. and SS energy: 0.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 140
Temperature: 0.900000
Total energy: -560.128602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.128602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.572928 (E_RNA)
where:
Base-Base interactions energy: -399.422
where: short stacking energy: -158.545
Base-Backbone interact. energy: -0.019
local terms energy: -161.132167
where:
bonds (distance) C4'-P energy: -26.111
bonds (distance) P-C4' energy: -25.995
flat angles C4'-P-C4' energy: -33.028
flat angles P-C4'-P energy: -27.884
tors. eta vs tors. theta energy: -48.114
Dist. restrs. and SS energy: 0.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 140
Temperature: 0.950000
Total energy: -553.319814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.319814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.077246 (E_RNA)
where:
Base-Base interactions energy: -383.215
where: short stacking energy: -156.157
Base-Backbone interact. energy: -0.012
local terms energy: -171.917886
where:
bonds (distance) C4'-P energy: -28.420
bonds (distance) P-C4' energy: -35.005
flat angles C4'-P-C4' energy: -36.169
flat angles P-C4'-P energy: -24.866
tors. eta vs tors. theta energy: -47.458
Dist. restrs. and SS energy: 0.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.068 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 140
Temperature: 1.000000
Total energy: -567.576246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.576246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.669952 (E_RNA)
where:
Base-Base interactions energy: -404.095
where: short stacking energy: -161.907
Base-Backbone interact. energy: -0.003
local terms energy: -163.571064
where:
bonds (distance) C4'-P energy: -28.620
bonds (distance) P-C4' energy: -27.357
flat angles C4'-P-C4' energy: -29.350
flat angles P-C4'-P energy: -26.591
tors. eta vs tors. theta energy: -51.653
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 140
Temperature: 1.050000
Total energy: -545.159704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.159704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.322110 (E_RNA)
where:
Base-Base interactions energy: -396.602
where: short stacking energy: -159.507
Base-Backbone interact. energy: -0.002
local terms energy: -148.718181
where:
bonds (distance) C4'-P energy: -21.874
bonds (distance) P-C4' energy: -24.880
flat angles C4'-P-C4' energy: -27.762
flat angles P-C4'-P energy: -26.002
tors. eta vs tors. theta energy: -48.200
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 140
Temperature: 1.100000
Total energy: -525.227363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.227363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.601119 (E_RNA)
where:
Base-Base interactions energy: -380.253
where: short stacking energy: -149.545
Base-Backbone interact. energy: -0.006
local terms energy: -145.342017
where:
bonds (distance) C4'-P energy: -23.967
bonds (distance) P-C4' energy: -22.122
flat angles C4'-P-C4' energy: -30.864
flat angles P-C4'-P energy: -22.660
tors. eta vs tors. theta energy: -45.729
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 140
Temperature: 1.150000
Total energy: -519.037304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.037304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.227401 (E_RNA)
where:
Base-Base interactions energy: -374.472
where: short stacking energy: -144.838
Base-Backbone interact. energy: -0.003
local terms energy: -145.158544
where:
bonds (distance) C4'-P energy: -27.337
bonds (distance) P-C4' energy: -20.757
flat angles C4'-P-C4' energy: -28.012
flat angles P-C4'-P energy: -22.537
tors. eta vs tors. theta energy: -46.515
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 140
Temperature: 1.200000
Total energy: -507.086414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.086414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.573032 (E_RNA)
where:
Base-Base interactions energy: -359.851
where: short stacking energy: -141.360
Base-Backbone interact. energy: -0.393
local terms energy: -148.043893
where:
bonds (distance) C4'-P energy: -28.367
bonds (distance) P-C4' energy: -29.806
flat angles C4'-P-C4' energy: -29.385
flat angles P-C4'-P energy: -12.735
tors. eta vs tors. theta energy: -47.751
Dist. restrs. and SS energy: 0.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.715 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 140
Temperature: 1.250000
Total energy: -507.436852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.436852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.620217 (E_RNA)
where:
Base-Base interactions energy: -365.978
where: short stacking energy: -140.391
Base-Backbone interact. energy: -0.173
local terms energy: -141.469703
where:
bonds (distance) C4'-P energy: -15.533
bonds (distance) P-C4' energy: -26.295
flat angles C4'-P-C4' energy: -31.776
flat angles P-C4'-P energy: -23.546
tors. eta vs tors. theta energy: -44.320
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 140
Temperature: 1.300000
Total energy: -486.206973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.206973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.455228 (E_RNA)
where:
Base-Base interactions energy: -356.140
where: short stacking energy: -136.175
Base-Backbone interact. energy: -0.083
local terms energy: -130.232140
where:
bonds (distance) C4'-P energy: -21.260
bonds (distance) P-C4' energy: -29.256
flat angles C4'-P-C4' energy: -25.557
flat angles P-C4'-P energy: -10.932
tors. eta vs tors. theta energy: -43.227
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 140
Temperature: 1.350000
Total energy: -485.961258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.961258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.646776 (E_RNA)
where:
Base-Base interactions energy: -346.692
where: short stacking energy: -136.324
Base-Backbone interact. energy: -0.049
local terms energy: -139.905564
where:
bonds (distance) C4'-P energy: -27.659
bonds (distance) P-C4' energy: -26.638
flat angles C4'-P-C4' energy: -23.124
flat angles P-C4'-P energy: -21.286
tors. eta vs tors. theta energy: -41.199
Dist. restrs. and SS energy: 0.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 141
Temperature: 0.900000
Total energy: -565.162026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.162026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.281200 (E_RNA)
where:
Base-Base interactions energy: -399.837
where: short stacking energy: -155.989
Base-Backbone interact. energy: -0.001
local terms energy: -165.443162
where:
bonds (distance) C4'-P energy: -29.199
bonds (distance) P-C4' energy: -31.308
flat angles C4'-P-C4' energy: -33.310
flat angles P-C4'-P energy: -20.404
tors. eta vs tors. theta energy: -51.222
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 141
Temperature: 0.950000
Total energy: -565.580905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.580905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.736628 (E_RNA)
where:
Base-Base interactions energy: -404.533
where: short stacking energy: -156.600
Base-Backbone interact. energy: -0.003
local terms energy: -161.200837
where:
bonds (distance) C4'-P energy: -27.678
bonds (distance) P-C4' energy: -27.702
flat angles C4'-P-C4' energy: -30.544
flat angles P-C4'-P energy: -26.180
tors. eta vs tors. theta energy: -49.097
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 141
Temperature: 1.000000
Total energy: -565.086945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.086945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.235925 (E_RNA)
where:
Base-Base interactions energy: -398.737
where: short stacking energy: -153.459
Base-Backbone interact. energy: -0.296
local terms energy: -166.203317
where:
bonds (distance) C4'-P energy: -26.442
bonds (distance) P-C4' energy: -31.945
flat angles C4'-P-C4' energy: -34.482
flat angles P-C4'-P energy: -24.258
tors. eta vs tors. theta energy: -49.076
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 141
Temperature: 1.050000
Total energy: -549.944547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.944547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.108304 (E_RNA)
where:
Base-Base interactions energy: -389.296
where: short stacking energy: -156.916
Base-Backbone interact. energy: -0.001
local terms energy: -160.811126
where:
bonds (distance) C4'-P energy: -29.510
bonds (distance) P-C4' energy: -27.708
flat angles C4'-P-C4' energy: -33.659
flat angles P-C4'-P energy: -20.299
tors. eta vs tors. theta energy: -49.634
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 141
Temperature: 1.100000
Total energy: -536.058251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.058251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.499901 (E_RNA)
where:
Base-Base interactions energy: -381.384
where: short stacking energy: -149.947
Base-Backbone interact. energy: -0.036
local terms energy: -155.079749
where:
bonds (distance) C4'-P energy: -26.659
bonds (distance) P-C4' energy: -25.901
flat angles C4'-P-C4' energy: -32.253
flat angles P-C4'-P energy: -25.278
tors. eta vs tors. theta energy: -44.988
Dist. restrs. and SS energy: 0.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 141
Temperature: 1.150000
Total energy: -525.468469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.468469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.796928 (E_RNA)
where:
Base-Base interactions energy: -377.820
where: short stacking energy: -147.650
Base-Backbone interact. energy: -0.018
local terms energy: -148.604202
where:
bonds (distance) C4'-P energy: -20.657
bonds (distance) P-C4' energy: -25.278
flat angles C4'-P-C4' energy: -29.582
flat angles P-C4'-P energy: -23.261
tors. eta vs tors. theta energy: -49.828
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 141
Temperature: 1.200000
Total energy: -526.025912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.025912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.270280 (E_RNA)
where:
Base-Base interactions energy: -382.422
where: short stacking energy: -152.374
Base-Backbone interact. energy: -0.029
local terms energy: -144.357319
where:
bonds (distance) C4'-P energy: -23.588
bonds (distance) P-C4' energy: -24.112
flat angles C4'-P-C4' energy: -27.749
flat angles P-C4'-P energy: -21.074
tors. eta vs tors. theta energy: -47.835
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 141
Temperature: 1.250000
Total energy: -520.357705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.357705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.612161 (E_RNA)
where:
Base-Base interactions energy: -382.391
where: short stacking energy: -145.414
Base-Backbone interact. energy: -0.041
local terms energy: -138.179950
where:
bonds (distance) C4'-P energy: -16.783
bonds (distance) P-C4' energy: -22.305
flat angles C4'-P-C4' energy: -33.214
flat angles P-C4'-P energy: -23.646
tors. eta vs tors. theta energy: -42.232
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 141
Temperature: 1.300000
Total energy: -487.370421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.370421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.039766 (E_RNA)
where:
Base-Base interactions energy: -357.785
where: short stacking energy: -138.882
Base-Backbone interact. energy: -0.138
local terms energy: -130.117251
where:
bonds (distance) C4'-P energy: -23.265
bonds (distance) P-C4' energy: -19.478
flat angles C4'-P-C4' energy: -28.893
flat angles P-C4'-P energy: -16.322
tors. eta vs tors. theta energy: -42.160
Dist. restrs. and SS energy: 0.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 141
Temperature: 1.350000
Total energy: -512.791950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.791950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.386110 (E_RNA)
where:
Base-Base interactions energy: -376.680
where: short stacking energy: -151.058
Base-Backbone interact. energy: -0.005
local terms energy: -136.701014
where:
bonds (distance) C4'-P energy: -21.752
bonds (distance) P-C4' energy: -19.905
flat angles C4'-P-C4' energy: -25.892
flat angles P-C4'-P energy: -24.623
tors. eta vs tors. theta energy: -44.530
Dist. restrs. and SS energy: 0.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 142
Temperature: 0.900000
Total energy: -574.525552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.525552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.841693 (E_RNA)
where:
Base-Base interactions energy: -397.145
where: short stacking energy: -155.826
Base-Backbone interact. energy: -0.001
local terms energy: -177.695316
where:
bonds (distance) C4'-P energy: -30.394
bonds (distance) P-C4' energy: -33.236
flat angles C4'-P-C4' energy: -34.495
flat angles P-C4'-P energy: -29.158
tors. eta vs tors. theta energy: -50.413
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 142
Temperature: 0.950000
Total energy: -556.303740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.303740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.542307 (E_RNA)
where:
Base-Base interactions energy: -388.116
where: short stacking energy: -152.040
Base-Backbone interact. energy: -0.010
local terms energy: -168.416021
where:
bonds (distance) C4'-P energy: -27.592
bonds (distance) P-C4' energy: -32.337
flat angles C4'-P-C4' energy: -34.827
flat angles P-C4'-P energy: -23.579
tors. eta vs tors. theta energy: -50.080
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 142
Temperature: 1.000000
Total energy: -551.004950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.004950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.208044 (E_RNA)
where:
Base-Base interactions energy: -394.894
where: short stacking energy: -154.914
Base-Backbone interact. energy: -0.063
local terms energy: -156.251712
where:
bonds (distance) C4'-P energy: -23.859
bonds (distance) P-C4' energy: -24.477
flat angles C4'-P-C4' energy: -35.083
flat angles P-C4'-P energy: -24.875
tors. eta vs tors. theta energy: -47.958
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 142
Temperature: 1.050000
Total energy: -545.791017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.791017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.334759 (E_RNA)
where:
Base-Base interactions energy: -393.054
where: short stacking energy: -157.873
Base-Backbone interact. energy: -0.009
local terms energy: -153.271704
where:
bonds (distance) C4'-P energy: -22.783
bonds (distance) P-C4' energy: -27.612
flat angles C4'-P-C4' energy: -30.018
flat angles P-C4'-P energy: -25.054
tors. eta vs tors. theta energy: -47.805
Dist. restrs. and SS energy: 0.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 142
Temperature: 1.100000
Total energy: -540.532760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.532760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.895987 (E_RNA)
where:
Base-Base interactions energy: -390.457
where: short stacking energy: -155.879
Base-Backbone interact. energy: -0.000
local terms energy: -151.377166
where:
bonds (distance) C4'-P energy: -28.607
bonds (distance) P-C4' energy: -23.518
flat angles C4'-P-C4' energy: -30.864
flat angles P-C4'-P energy: -22.713
tors. eta vs tors. theta energy: -45.676
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.938 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 142
Temperature: 1.150000
Total energy: -534.793440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.793440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.258045 (E_RNA)
where:
Base-Base interactions energy: -390.404
where: short stacking energy: -153.104
Base-Backbone interact. energy: -0.113
local terms energy: -144.741170
where:
bonds (distance) C4'-P energy: -27.324
bonds (distance) P-C4' energy: -21.394
flat angles C4'-P-C4' energy: -28.014
flat angles P-C4'-P energy: -22.898
tors. eta vs tors. theta energy: -45.110
Dist. restrs. and SS energy: 0.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 142
Temperature: 1.200000
Total energy: -501.339495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.339495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.736330 (E_RNA)
where:
Base-Base interactions energy: -363.589
where: short stacking energy: -139.252
Base-Backbone interact. energy: -0.160
local terms energy: -137.987361
where:
bonds (distance) C4'-P energy: -18.610
bonds (distance) P-C4' energy: -21.669
flat angles C4'-P-C4' energy: -28.211
flat angles P-C4'-P energy: -22.816
tors. eta vs tors. theta energy: -46.681
Dist. restrs. and SS energy: 0.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 142
Temperature: 1.250000
Total energy: -518.256509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.256509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.217986 (E_RNA)
where:
Base-Base interactions energy: -372.059
where: short stacking energy: -151.094
Base-Backbone interact. energy: -0.110
local terms energy: -148.613568
where:
bonds (distance) C4'-P energy: -25.041
bonds (distance) P-C4' energy: -24.292
flat angles C4'-P-C4' energy: -31.588
flat angles P-C4'-P energy: -18.933
tors. eta vs tors. theta energy: -48.760
Dist. restrs. and SS energy: 0.961 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.565 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 142
Temperature: 1.300000
Total energy: -507.896464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.896464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.054217 (E_RNA)
where:
Base-Base interactions energy: -364.344
where: short stacking energy: -141.146
Base-Backbone interact. energy: -0.283
local terms energy: -143.427736
where:
bonds (distance) C4'-P energy: -22.256
bonds (distance) P-C4' energy: -24.703
flat angles C4'-P-C4' energy: -32.239
flat angles P-C4'-P energy: -18.182
tors. eta vs tors. theta energy: -46.048
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: 5
=====================================
Write number: 142
Temperature: 1.350000
Total energy: -486.018638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.018638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.467137 (E_RNA)
where:
Base-Base interactions energy: -364.964
where: short stacking energy: -138.558
Base-Backbone interact. energy: -0.002
local terms energy: -121.501825
where:
bonds (distance) C4'-P energy: -14.607
bonds (distance) P-C4' energy: -17.396
flat angles C4'-P-C4' energy: -23.521
flat angles P-C4'-P energy: -22.301
tors. eta vs tors. theta energy: -43.677
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: 9
=====================================
Write number: 143
Temperature: 0.900000
Total energy: -563.067686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.067686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.148794 (E_RNA)
where:
Base-Base interactions energy: -408.292
where: short stacking energy: -161.960
Base-Backbone interact. energy: -0.002
local terms energy: -154.855686
where:
bonds (distance) C4'-P energy: -23.571
bonds (distance) P-C4' energy: -27.552
flat angles C4'-P-C4' energy: -28.748
flat angles P-C4'-P energy: -25.479
tors. eta vs tors. theta energy: -49.506
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 143
Temperature: 0.950000
Total energy: -554.548017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.548017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.903040 (E_RNA)
where:
Base-Base interactions energy: -392.969
where: short stacking energy: -150.994
Base-Backbone interact. energy: -0.000
local terms energy: -161.933611
where:
bonds (distance) C4'-P energy: -28.175
bonds (distance) P-C4' energy: -27.115
flat angles C4'-P-C4' energy: -35.378
flat angles P-C4'-P energy: -22.954
tors. eta vs tors. theta energy: -48.312
Dist. restrs. and SS energy: 0.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 143
Temperature: 1.000000
Total energy: -545.743708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.743708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.838464 (E_RNA)
where:
Base-Base interactions energy: -387.407
where: short stacking energy: -152.323
Base-Backbone interact. energy: -0.321
local terms energy: -158.110445
where:
bonds (distance) C4'-P energy: -32.093
bonds (distance) P-C4' energy: -32.841
flat angles C4'-P-C4' energy: -28.454
flat angles P-C4'-P energy: -21.106
tors. eta vs tors. theta energy: -43.616
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 143
Temperature: 1.050000
Total energy: -529.989046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.989046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.064986 (E_RNA)
where:
Base-Base interactions energy: -390.043
where: short stacking energy: -146.678
Base-Backbone interact. energy: -0.121
local terms energy: -140.276231
where:
bonds (distance) C4'-P energy: -25.726
bonds (distance) P-C4' energy: -16.749
flat angles C4'-P-C4' energy: -30.151
flat angles P-C4'-P energy: -19.790
tors. eta vs tors. theta energy: -47.860
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 143
Temperature: 1.100000
Total energy: -536.445075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.445075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.122999 (E_RNA)
where:
Base-Base interactions energy: -383.492
where: short stacking energy: -152.702
Base-Backbone interact. energy: -0.007
local terms energy: -153.623579
where:
bonds (distance) C4'-P energy: -20.879
bonds (distance) P-C4' energy: -28.568
flat angles C4'-P-C4' energy: -34.357
flat angles P-C4'-P energy: -20.980
tors. eta vs tors. theta energy: -48.840
Dist. restrs. and SS energy: 0.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 143
Temperature: 1.150000
Total energy: -517.761721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.761721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.991283 (E_RNA)
where:
Base-Base interactions energy: -374.474
where: short stacking energy: -144.807
Base-Backbone interact. energy: -0.011
local terms energy: -143.618349
where:
bonds (distance) C4'-P energy: -27.355
bonds (distance) P-C4' energy: -21.532
flat angles C4'-P-C4' energy: -26.872
flat angles P-C4'-P energy: -26.087
tors. eta vs tors. theta energy: -41.773
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 143
Temperature: 1.200000
Total energy: -513.005410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.005410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.201907 (E_RNA)
where:
Base-Base interactions energy: -373.542
where: short stacking energy: -143.643
Base-Backbone interact. energy: -0.285
local terms energy: -141.721327
where:
bonds (distance) C4'-P energy: -24.126
bonds (distance) P-C4' energy: -18.768
flat angles C4'-P-C4' energy: -31.609
flat angles P-C4'-P energy: -20.960
tors. eta vs tors. theta energy: -46.258
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.346 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 143
Temperature: 1.250000
Total energy: -515.109931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.109931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.650069 (E_RNA)
where:
Base-Base interactions energy: -367.684
where: short stacking energy: -144.545
Base-Backbone interact. energy: -0.219
local terms energy: -147.746729
where:
bonds (distance) C4'-P energy: -24.813
bonds (distance) P-C4' energy: -24.604
flat angles C4'-P-C4' energy: -34.108
flat angles P-C4'-P energy: -18.406
tors. eta vs tors. theta energy: -45.815
Dist. restrs. and SS energy: 0.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 143
Temperature: 1.300000
Total energy: -507.756764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.756764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.008419 (E_RNA)
where:
Base-Base interactions energy: -369.804
where: short stacking energy: -139.076
Base-Backbone interact. energy: -0.013
local terms energy: -138.190962
where:
bonds (distance) C4'-P energy: -23.220
bonds (distance) P-C4' energy: -23.413
flat angles C4'-P-C4' energy: -28.865
flat angles P-C4'-P energy: -16.772
tors. eta vs tors. theta energy: -45.922
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: 10, replica: 5
=====================================
Write number: 143
Temperature: 1.350000
Total energy: -484.212915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.212915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.784206 (E_RNA)
where:
Base-Base interactions energy: -357.074
where: short stacking energy: -131.660
Base-Backbone interact. energy: 0.380
local terms energy: -128.090265
where:
bonds (distance) C4'-P energy: -25.620
bonds (distance) P-C4' energy: -27.697
flat angles C4'-P-C4' energy: -22.132
flat angles P-C4'-P energy: -11.654
tors. eta vs tors. theta energy: -40.987
Dist. restrs. and SS energy: 0.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 144
Temperature: 0.900000
Total energy: -556.652941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.652941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.934110 (E_RNA)
where:
Base-Base interactions energy: -400.204
where: short stacking energy: -158.380
Base-Backbone interact. energy: -0.005
local terms energy: -156.725714
where:
bonds (distance) C4'-P energy: -27.033
bonds (distance) P-C4' energy: -26.676
flat angles C4'-P-C4' energy: -34.551
flat angles P-C4'-P energy: -21.482
tors. eta vs tors. theta energy: -46.983
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 144
Temperature: 0.950000
Total energy: -556.374600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.374600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.722582 (E_RNA)
where:
Base-Base interactions energy: -394.417
where: short stacking energy: -156.177
Base-Backbone interact. energy: -0.009
local terms energy: -162.296691
where:
bonds (distance) C4'-P energy: -27.070
bonds (distance) P-C4' energy: -27.944
flat angles C4'-P-C4' energy: -34.734
flat angles P-C4'-P energy: -21.020
tors. eta vs tors. theta energy: -51.529
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 144
Temperature: 1.000000
Total energy: -543.648146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.648146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.234808 (E_RNA)
where:
Base-Base interactions energy: -390.854
where: short stacking energy: -146.781
Base-Backbone interact. energy: -0.001
local terms energy: -155.346929
where:
bonds (distance) C4'-P energy: -24.198
bonds (distance) P-C4' energy: -27.576
flat angles C4'-P-C4' energy: -33.044
flat angles P-C4'-P energy: -20.749
tors. eta vs tors. theta energy: -49.781
Dist. restrs. and SS energy: 0.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.968 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 144
Temperature: 1.050000
Total energy: -530.430348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.430348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.758446 (E_RNA)
where:
Base-Base interactions energy: -374.770
where: short stacking energy: -137.856
Base-Backbone interact. energy: -0.002
local terms energy: -155.987228
where:
bonds (distance) C4'-P energy: -28.274
bonds (distance) P-C4' energy: -29.547
flat angles C4'-P-C4' energy: -32.025
flat angles P-C4'-P energy: -22.328
tors. eta vs tors. theta energy: -43.814
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 144
Temperature: 1.100000
Total energy: -525.642386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.642386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.997389 (E_RNA)
where:
Base-Base interactions energy: -385.884
where: short stacking energy: -157.830
Base-Backbone interact. energy: -0.240
local terms energy: -139.872720
where:
bonds (distance) C4'-P energy: -26.705
bonds (distance) P-C4' energy: -19.074
flat angles C4'-P-C4' energy: -26.159
flat angles P-C4'-P energy: -21.692
tors. eta vs tors. theta energy: -46.243
Dist. restrs. and SS energy: 0.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 144
Temperature: 1.150000
Total energy: -536.219475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.219475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.400226 (E_RNA)
where:
Base-Base interactions energy: -387.415
where: short stacking energy: -152.947
Base-Backbone interact. energy: -0.001
local terms energy: -148.984260
where:
bonds (distance) C4'-P energy: -18.604
bonds (distance) P-C4' energy: -27.764
flat angles C4'-P-C4' energy: -26.265
flat angles P-C4'-P energy: -27.039
tors. eta vs tors. theta energy: -49.313
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 144
Temperature: 1.200000
Total energy: -528.666508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.666508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.858827 (E_RNA)
where:
Base-Base interactions energy: -376.057
where: short stacking energy: -145.042
Base-Backbone interact. energy: -0.001
local terms energy: -152.801510
where:
bonds (distance) C4'-P energy: -22.708
bonds (distance) P-C4' energy: -28.198
flat angles C4'-P-C4' energy: -35.571
flat angles P-C4'-P energy: -21.449
tors. eta vs tors. theta energy: -44.876
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 144
Temperature: 1.250000
Total energy: -501.070553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.070553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.282956 (E_RNA)
where:
Base-Base interactions energy: -376.783
where: short stacking energy: -141.951
Base-Backbone interact. energy: -0.105
local terms energy: -124.395021
where:
bonds (distance) C4'-P energy: -22.666
bonds (distance) P-C4' energy: -17.394
flat angles C4'-P-C4' energy: -23.793
flat angles P-C4'-P energy: -19.733
tors. eta vs tors. theta energy: -40.809
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 144
Temperature: 1.300000
Total energy: -496.812282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.812282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.040537 (E_RNA)
where:
Base-Base interactions energy: -363.700
where: short stacking energy: -141.560
Base-Backbone interact. energy: -0.021
local terms energy: -133.319604
where:
bonds (distance) C4'-P energy: -22.685
bonds (distance) P-C4' energy: -16.589
flat angles C4'-P-C4' energy: -28.778
flat angles P-C4'-P energy: -22.411
tors. eta vs tors. theta energy: -42.856
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 144
Temperature: 1.350000
Total energy: -509.687634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.687634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.143619 (E_RNA)
where:
Base-Base interactions energy: -368.394
where: short stacking energy: -144.042
Base-Backbone interact. energy: -0.008
local terms energy: -141.741857
where:
bonds (distance) C4'-P energy: -29.543
bonds (distance) P-C4' energy: -23.233
flat angles C4'-P-C4' energy: -24.954
flat angles P-C4'-P energy: -18.566
tors. eta vs tors. theta energy: -45.445
Dist. restrs. and SS energy: 0.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 145
Temperature: 0.900000
Total energy: -562.843282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.843282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.047578 (E_RNA)
where:
Base-Base interactions energy: -399.813
where: short stacking energy: -157.426
Base-Backbone interact. energy: -0.148
local terms energy: -163.086597
where:
bonds (distance) C4'-P energy: -28.788
bonds (distance) P-C4' energy: -32.973
flat angles C4'-P-C4' energy: -32.595
flat angles P-C4'-P energy: -21.384
tors. eta vs tors. theta energy: -47.346
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 145
Temperature: 0.950000
Total energy: -547.640692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.640692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.873988 (E_RNA)
where:
Base-Base interactions energy: -385.514
where: short stacking energy: -147.207
Base-Backbone interact. energy: -0.002
local terms energy: -162.358235
where:
bonds (distance) C4'-P energy: -30.308
bonds (distance) P-C4' energy: -31.388
flat angles C4'-P-C4' energy: -32.079
flat angles P-C4'-P energy: -25.110
tors. eta vs tors. theta energy: -43.475
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 145
Temperature: 1.000000
Total energy: -549.914510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.914510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.079310 (E_RNA)
where:
Base-Base interactions energy: -393.053
where: short stacking energy: -155.201
Base-Backbone interact. energy: -0.003
local terms energy: -157.178640
where:
bonds (distance) C4'-P energy: -29.480
bonds (distance) P-C4' energy: -25.512
flat angles C4'-P-C4' energy: -30.496
flat angles P-C4'-P energy: -24.313
tors. eta vs tors. theta energy: -47.378
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 145
Temperature: 1.050000
Total energy: -540.878088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.878088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.230056 (E_RNA)
where:
Base-Base interactions energy: -392.696
where: short stacking energy: -158.791
Base-Backbone interact. energy: -0.014
local terms energy: -148.519483
where:
bonds (distance) C4'-P energy: -17.633
bonds (distance) P-C4' energy: -29.307
flat angles C4'-P-C4' energy: -32.173
flat angles P-C4'-P energy: -23.145
tors. eta vs tors. theta energy: -46.262
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 145
Temperature: 1.100000
Total energy: -528.822364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.822364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.334001 (E_RNA)
where:
Base-Base interactions energy: -382.944
where: short stacking energy: -152.712
Base-Backbone interact. energy: 0.716
local terms energy: -147.106320
where:
bonds (distance) C4'-P energy: -22.573
bonds (distance) P-C4' energy: -25.433
flat angles C4'-P-C4' energy: -28.251
flat angles P-C4'-P energy: -24.877
tors. eta vs tors. theta energy: -45.971
Dist. restrs. and SS energy: 0.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 145
Temperature: 1.150000
Total energy: -523.224265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.224265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.573318 (E_RNA)
where:
Base-Base interactions energy: -376.741
where: short stacking energy: -149.961
Base-Backbone interact. energy: -0.026
local terms energy: -146.806048
where:
bonds (distance) C4'-P energy: -27.574
bonds (distance) P-C4' energy: -23.140
flat angles C4'-P-C4' energy: -27.456
flat angles P-C4'-P energy: -24.498
tors. eta vs tors. theta energy: -44.139
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 145
Temperature: 1.200000
Total energy: -524.042536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.042536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.102194 (E_RNA)
where:
Base-Base interactions energy: -382.400
where: short stacking energy: -139.738
Base-Backbone interact. energy: -0.043
local terms energy: -141.777159
where:
bonds (distance) C4'-P energy: -20.868
bonds (distance) P-C4' energy: -18.859
flat angles C4'-P-C4' energy: -34.266
flat angles P-C4'-P energy: -19.468
tors. eta vs tors. theta energy: -48.317
Dist. restrs. and SS energy: 0.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 145
Temperature: 1.250000
Total energy: -505.777594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.777594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.033792 (E_RNA)
where:
Base-Base interactions energy: -376.609
where: short stacking energy: -147.401
Base-Backbone interact. energy: -0.006
local terms energy: -129.418578
where:
bonds (distance) C4'-P energy: -16.920
bonds (distance) P-C4' energy: -23.141
flat angles C4'-P-C4' energy: -27.752
flat angles P-C4'-P energy: -15.824
tors. eta vs tors. theta energy: -45.782
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 145
Temperature: 1.300000
Total energy: -480.106193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.106193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.290088 (E_RNA)
where:
Base-Base interactions energy: -349.557
where: short stacking energy: -129.862
Base-Backbone interact. energy: 0.308
local terms energy: -134.756831
where:
bonds (distance) C4'-P energy: -24.272
bonds (distance) P-C4' energy: -19.064
flat angles C4'-P-C4' energy: -26.987
flat angles P-C4'-P energy: -20.106
tors. eta vs tors. theta energy: -44.327
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.715 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 145
Temperature: 1.350000
Total energy: -482.030159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.030159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.600571 (E_RNA)
where:
Base-Base interactions energy: -359.247
where: short stacking energy: -132.190
Base-Backbone interact. energy: 2.854
local terms energy: -126.207666
where:
bonds (distance) C4'-P energy: -27.525
bonds (distance) P-C4' energy: -24.649
flat angles C4'-P-C4' energy: -22.043
flat angles P-C4'-P energy: -8.009
tors. eta vs tors. theta energy: -43.981
Dist. restrs. and SS energy: 0.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 146
Temperature: 0.900000
Total energy: -571.710541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.710541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.883787 (E_RNA)
where:
Base-Base interactions energy: -399.441
where: short stacking energy: -158.895
Base-Backbone interact. energy: -0.010
local terms energy: -172.432536
where:
bonds (distance) C4'-P energy: -32.464
bonds (distance) P-C4' energy: -29.418
flat angles C4'-P-C4' energy: -34.325
flat angles P-C4'-P energy: -25.151
tors. eta vs tors. theta energy: -51.074
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 146
Temperature: 0.950000
Total energy: -551.223380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.223380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.274974 (E_RNA)
where:
Base-Base interactions energy: -395.522
where: short stacking energy: -153.391
Base-Backbone interact. energy: -0.220
local terms energy: -155.533359
where:
bonds (distance) C4'-P energy: -25.837
bonds (distance) P-C4' energy: -30.365
flat angles C4'-P-C4' energy: -32.634
flat angles P-C4'-P energy: -20.899
tors. eta vs tors. theta energy: -45.798
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 146
Temperature: 1.000000
Total energy: -556.312540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.312540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.389443 (E_RNA)
where:
Base-Base interactions energy: -398.170
where: short stacking energy: -159.209
Base-Backbone interact. energy: -0.160
local terms energy: -158.059540
where:
bonds (distance) C4'-P energy: -26.299
bonds (distance) P-C4' energy: -25.282
flat angles C4'-P-C4' energy: -33.022
flat angles P-C4'-P energy: -24.592
tors. eta vs tors. theta energy: -48.863
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 146
Temperature: 1.050000
Total energy: -548.620561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.620561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.762770 (E_RNA)
where:
Base-Base interactions energy: -384.054
where: short stacking energy: -151.764
Base-Backbone interact. energy: -0.007
local terms energy: -164.701915
where:
bonds (distance) C4'-P energy: -27.066
bonds (distance) P-C4' energy: -30.465
flat angles C4'-P-C4' energy: -33.590
flat angles P-C4'-P energy: -22.794
tors. eta vs tors. theta energy: -50.787
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 146
Temperature: 1.100000
Total energy: -535.150164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.150164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.706269 (E_RNA)
where:
Base-Base interactions energy: -382.616
where: short stacking energy: -151.134
Base-Backbone interact. energy: -0.161
local terms energy: -152.929736
where:
bonds (distance) C4'-P energy: -24.205
bonds (distance) P-C4' energy: -24.089
flat angles C4'-P-C4' energy: -32.699
flat angles P-C4'-P energy: -24.942
tors. eta vs tors. theta energy: -46.995
Dist. restrs. and SS energy: 0.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 146
Temperature: 1.150000
Total energy: -528.945642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.945642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.645321 (E_RNA)
where:
Base-Base interactions energy: -382.188
where: short stacking energy: -148.258
Base-Backbone interact. energy: -0.580
local terms energy: -146.878209
where:
bonds (distance) C4'-P energy: -26.138
bonds (distance) P-C4' energy: -27.027
flat angles C4'-P-C4' energy: -27.661
flat angles P-C4'-P energy: -20.093
tors. eta vs tors. theta energy: -45.959
Dist. restrs. and SS energy: 0.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 146
Temperature: 1.200000
Total energy: -516.365367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.365367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.588250 (E_RNA)
where:
Base-Base interactions energy: -384.486
where: short stacking energy: -146.872
Base-Backbone interact. energy: -0.001
local terms energy: -132.101251
where:
bonds (distance) C4'-P energy: -22.244
bonds (distance) P-C4' energy: -23.648
flat angles C4'-P-C4' energy: -24.110
flat angles P-C4'-P energy: -18.609
tors. eta vs tors. theta energy: -43.490
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 146
Temperature: 1.250000
Total energy: -525.301854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.301854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.490456 (E_RNA)
where:
Base-Base interactions energy: -378.694
where: short stacking energy: -150.091
Base-Backbone interact. energy: -0.000
local terms energy: -147.369219
where:
bonds (distance) C4'-P energy: -17.183
bonds (distance) P-C4' energy: -25.927
flat angles C4'-P-C4' energy: -34.455
flat angles P-C4'-P energy: -20.184
tors. eta vs tors. theta energy: -49.621
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 146
Temperature: 1.300000
Total energy: -500.749285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.749285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.332304 (E_RNA)
where:
Base-Base interactions energy: -359.458
where: short stacking energy: -143.682
Base-Backbone interact. energy: -0.254
local terms energy: -143.736279
where:
bonds (distance) C4'-P energy: -19.638
bonds (distance) P-C4' energy: -27.712
flat angles C4'-P-C4' energy: -31.615
flat angles P-C4'-P energy: -21.667
tors. eta vs tors. theta energy: -43.104
Dist. restrs. and SS energy: 0.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.116 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 146
Temperature: 1.350000
Total energy: -483.537817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.537817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.441635 (E_RNA)
where:
Base-Base interactions energy: -346.820
where: short stacking energy: -130.557
Base-Backbone interact. energy: -0.297
local terms energy: -140.514129
where:
bonds (distance) C4'-P energy: -23.861
bonds (distance) P-C4' energy: -26.225
flat angles C4'-P-C4' energy: -33.069
flat angles P-C4'-P energy: -15.680
tors. eta vs tors. theta energy: -41.679
Dist. restrs. and SS energy: 3.904 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 147
Temperature: 0.900000
Total energy: -561.096870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.096870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.386196 (E_RNA)
where:
Base-Base interactions energy: -403.901
where: short stacking energy: -160.337
Base-Backbone interact. energy: -0.002
local terms energy: -159.941080
where:
bonds (distance) C4'-P energy: -28.512
bonds (distance) P-C4' energy: -28.687
flat angles C4'-P-C4' energy: -30.775
flat angles P-C4'-P energy: -23.246
tors. eta vs tors. theta energy: -48.722
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.458 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 147
Temperature: 0.950000
Total energy: -539.025672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.025672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.520594 (E_RNA)
where:
Base-Base interactions energy: -383.929
where: short stacking energy: -149.809
Base-Backbone interact. energy: -0.005
local terms energy: -155.586805
where:
bonds (distance) C4'-P energy: -26.803
bonds (distance) P-C4' energy: -26.457
flat angles C4'-P-C4' energy: -31.755
flat angles P-C4'-P energy: -24.939
tors. eta vs tors. theta energy: -45.632
Dist. restrs. and SS energy: 0.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 147
Temperature: 1.000000
Total energy: -551.352379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.352379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.513749 (E_RNA)
where:
Base-Base interactions energy: -398.344
where: short stacking energy: -161.491
Base-Backbone interact. energy: 0.067
local terms energy: -153.237450
where:
bonds (distance) C4'-P energy: -22.217
bonds (distance) P-C4' energy: -22.455
flat angles C4'-P-C4' energy: -32.322
flat angles P-C4'-P energy: -26.741
tors. eta vs tors. theta energy: -49.503
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 147
Temperature: 1.050000
Total energy: -544.916647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.916647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.426455 (E_RNA)
where:
Base-Base interactions energy: -389.574
where: short stacking energy: -154.137
Base-Backbone interact. energy: -0.028
local terms energy: -155.824304
where:
bonds (distance) C4'-P energy: -23.581
bonds (distance) P-C4' energy: -26.340
flat angles C4'-P-C4' energy: -34.154
flat angles P-C4'-P energy: -24.058
tors. eta vs tors. theta energy: -47.691
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: 5, replica: 9
=====================================
Write number: 147
Temperature: 1.100000
Total energy: -532.694255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.694255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.791920 (E_RNA)
where:
Base-Base interactions energy: -376.567
where: short stacking energy: -144.312
Base-Backbone interact. energy: -0.001
local terms energy: -156.354136
where:
bonds (distance) C4'-P energy: -24.904
bonds (distance) P-C4' energy: -30.356
flat angles C4'-P-C4' energy: -32.156
flat angles P-C4'-P energy: -21.782
tors. eta vs tors. theta energy: -47.156
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 147
Temperature: 1.150000
Total energy: -527.892616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.892616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.208278 (E_RNA)
where:
Base-Base interactions energy: -384.491
where: short stacking energy: -152.865
Base-Backbone interact. energy: -0.064
local terms energy: -143.653914
where:
bonds (distance) C4'-P energy: -22.628
bonds (distance) P-C4' energy: -23.602
flat angles C4'-P-C4' energy: -33.928
flat angles P-C4'-P energy: -21.182
tors. eta vs tors. theta energy: -42.313
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 147
Temperature: 1.200000
Total energy: -496.886816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.886816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.254288 (E_RNA)
where:
Base-Base interactions energy: -360.724
where: short stacking energy: -134.123
Base-Backbone interact. energy: -0.003
local terms energy: -136.527283
where:
bonds (distance) C4'-P energy: -19.512
bonds (distance) P-C4' energy: -26.529
flat angles C4'-P-C4' energy: -26.203
flat angles P-C4'-P energy: -19.922
tors. eta vs tors. theta energy: -44.361
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: 8, replica: 4
=====================================
Write number: 147
Temperature: 1.250000
Total energy: -496.172056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.172056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.257308 (E_RNA)
where:
Base-Base interactions energy: -362.736
where: short stacking energy: -131.026
Base-Backbone interact. energy: -0.212
local terms energy: -133.309640
where:
bonds (distance) C4'-P energy: -24.599
bonds (distance) P-C4' energy: -18.400
flat angles C4'-P-C4' energy: -28.052
flat angles P-C4'-P energy: -19.823
tors. eta vs tors. theta energy: -42.435
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 147
Temperature: 1.300000
Total energy: -499.130519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.130519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.983480 (E_RNA)
where:
Base-Base interactions energy: -363.539
where: short stacking energy: -139.040
Base-Backbone interact. energy: -0.001
local terms energy: -136.443628
where:
bonds (distance) C4'-P energy: -20.924
bonds (distance) P-C4' energy: -12.776
flat angles C4'-P-C4' energy: -31.659
flat angles P-C4'-P energy: -24.603
tors. eta vs tors. theta energy: -46.481
Dist. restrs. and SS energy: 0.853 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 147
Temperature: 1.350000
Total energy: -477.395965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.395965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.912994 (E_RNA)
where:
Base-Base interactions energy: -347.740
where: short stacking energy: -135.339
Base-Backbone interact. energy: -0.014
local terms energy: -131.158938
where:
bonds (distance) C4'-P energy: -23.010
bonds (distance) P-C4' energy: -20.463
flat angles C4'-P-C4' energy: -24.700
flat angles P-C4'-P energy: -18.411
tors. eta vs tors. theta energy: -44.575
Dist. restrs. and SS energy: 1.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 148
Temperature: 0.900000
Total energy: -569.223191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.223191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.274657 (E_RNA)
where:
Base-Base interactions energy: -404.959
where: short stacking energy: -162.320
Base-Backbone interact. energy: -0.002
local terms energy: -165.301217
where:
bonds (distance) C4'-P energy: -21.897
bonds (distance) P-C4' energy: -31.703
flat angles C4'-P-C4' energy: -36.203
flat angles P-C4'-P energy: -26.054
tors. eta vs tors. theta energy: -49.444
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.988 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 148
Temperature: 0.950000
Total energy: -560.929065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.929065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.632253 (E_RNA)
where:
Base-Base interactions energy: -398.917
where: short stacking energy: -158.553
Base-Backbone interact. energy: -0.123
local terms energy: -162.592610
where:
bonds (distance) C4'-P energy: -24.263
bonds (distance) P-C4' energy: -29.726
flat angles C4'-P-C4' energy: -32.814
flat angles P-C4'-P energy: -27.370
tors. eta vs tors. theta energy: -48.420
Dist. restrs. and SS energy: 0.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 148
Temperature: 1.000000
Total energy: -554.932370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.932370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.153841 (E_RNA)
where:
Base-Base interactions energy: -396.821
where: short stacking energy: -162.327
Base-Backbone interact. energy: -0.016
local terms energy: -162.316221
where:
bonds (distance) C4'-P energy: -29.687
bonds (distance) P-C4' energy: -25.959
flat angles C4'-P-C4' energy: -34.078
flat angles P-C4'-P energy: -25.589
tors. eta vs tors. theta energy: -47.002
Dist. restrs. and SS energy: 4.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 148
Temperature: 1.050000
Total energy: -545.460330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.460330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.059523 (E_RNA)
where:
Base-Base interactions energy: -386.532
where: short stacking energy: -150.830
Base-Backbone interact. energy: -0.001
local terms energy: -159.777926
where:
bonds (distance) C4'-P energy: -23.697
bonds (distance) P-C4' energy: -30.485
flat angles C4'-P-C4' energy: -33.219
flat angles P-C4'-P energy: -23.347
tors. eta vs tors. theta energy: -49.031
Dist. restrs. and SS energy: 0.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 148
Temperature: 1.100000
Total energy: -533.621236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.621236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.708092 (E_RNA)
where:
Base-Base interactions energy: -379.631
where: short stacking energy: -147.879
Base-Backbone interact. energy: -0.642
local terms energy: -153.435032
where:
bonds (distance) C4'-P energy: -29.161
bonds (distance) P-C4' energy: -29.169
flat angles C4'-P-C4' energy: -25.742
flat angles P-C4'-P energy: -23.882
tors. eta vs tors. theta energy: -45.480
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: 8
=====================================
Write number: 148
Temperature: 1.150000
Total energy: -495.241051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.241051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.751997 (E_RNA)
where:
Base-Base interactions energy: -359.434
where: short stacking energy: -135.880
Base-Backbone interact. energy: -0.006
local terms energy: -136.311866
where:
bonds (distance) C4'-P energy: -21.118
bonds (distance) P-C4' energy: -28.823
flat angles C4'-P-C4' energy: -26.860
flat angles P-C4'-P energy: -18.964
tors. eta vs tors. theta energy: -40.547
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: 7, replica: 5
=====================================
Write number: 148
Temperature: 1.200000
Total energy: -502.468614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.468614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.893215 (E_RNA)
where:
Base-Base interactions energy: -364.858
where: short stacking energy: -142.402
Base-Backbone interact. energy: -0.046
local terms energy: -137.989176
where:
bonds (distance) C4'-P energy: -18.873
bonds (distance) P-C4' energy: -22.425
flat angles C4'-P-C4' energy: -28.791
flat angles P-C4'-P energy: -23.685
tors. eta vs tors. theta energy: -44.216
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 148
Temperature: 1.250000
Total energy: -504.228309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.228309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.754961 (E_RNA)
where:
Base-Base interactions energy: -369.880
where: short stacking energy: -141.706
Base-Backbone interact. energy: -0.673
local terms energy: -136.049734
where:
bonds (distance) C4'-P energy: -23.001
bonds (distance) P-C4' energy: -18.802
flat angles C4'-P-C4' energy: -29.382
flat angles P-C4'-P energy: -20.290
tors. eta vs tors. theta energy: -44.575
Dist. restrs. and SS energy: 0.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.847 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 148
Temperature: 1.300000
Total energy: -472.775782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.775782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.328669 (E_RNA)
where:
Base-Base interactions energy: -357.562
where: short stacking energy: -127.479
Base-Backbone interact. energy: -0.471
local terms energy: -115.296098
where:
bonds (distance) C4'-P energy: -7.273
bonds (distance) P-C4' energy: -21.849
flat angles C4'-P-C4' energy: -25.783
flat angles P-C4'-P energy: -18.421
tors. eta vs tors. theta energy: -41.970
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: 3
=====================================
Write number: 148
Temperature: 1.350000
Total energy: -480.496188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.496188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.059256 (E_RNA)
where:
Base-Base interactions energy: -355.224
where: short stacking energy: -134.774
Base-Backbone interact. energy: -0.055
local terms energy: -127.779595
where:
bonds (distance) C4'-P energy: -16.538
bonds (distance) P-C4' energy: -22.423
flat angles C4'-P-C4' energy: -28.020
flat angles P-C4'-P energy: -17.008
tors. eta vs tors. theta energy: -43.791
Dist. restrs. and SS energy: 2.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 149
Temperature: 0.900000
Total energy: -568.266801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.266801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.390078 (E_RNA)
where:
Base-Base interactions energy: -404.406
where: short stacking energy: -159.787
Base-Backbone interact. energy: -0.076
local terms energy: -163.908458
where:
bonds (distance) C4'-P energy: -29.522
bonds (distance) P-C4' energy: -31.077
flat angles C4'-P-C4' energy: -34.042
flat angles P-C4'-P energy: -20.824
tors. eta vs tors. theta energy: -48.444
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 149
Temperature: 0.950000
Total energy: -559.636803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.636803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.838679 (E_RNA)
where:
Base-Base interactions energy: -395.234
where: short stacking energy: -153.064
Base-Backbone interact. energy: -0.001
local terms energy: -164.603775
where:
bonds (distance) C4'-P energy: -21.290
bonds (distance) P-C4' energy: -31.750
flat angles C4'-P-C4' energy: -35.670
flat angles P-C4'-P energy: -24.541
tors. eta vs tors. theta energy: -51.353
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 149
Temperature: 1.000000
Total energy: -547.225633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.225633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.358206 (E_RNA)
where:
Base-Base interactions energy: -391.272
where: short stacking energy: -153.261
Base-Backbone interact. energy: -0.002
local terms energy: -156.902806
where:
bonds (distance) C4'-P energy: -28.706
bonds (distance) P-C4' energy: -27.073
flat angles C4'-P-C4' energy: -30.891
flat angles P-C4'-P energy: -21.777
tors. eta vs tors. theta energy: -48.456
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.818 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 149
Temperature: 1.050000
Total energy: -537.586292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.586292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.220867 (E_RNA)
where:
Base-Base interactions energy: -386.754
where: short stacking energy: -147.702
Base-Backbone interact. energy: -0.042
local terms energy: -151.425211
where:
bonds (distance) C4'-P energy: -25.659
bonds (distance) P-C4' energy: -24.431
flat angles C4'-P-C4' energy: -33.310
flat angles P-C4'-P energy: -22.098
tors. eta vs tors. theta energy: -45.927
Dist. restrs. and SS energy: 0.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 149
Temperature: 1.100000
Total energy: -552.562387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.562387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.238367 (E_RNA)
where:
Base-Base interactions energy: -391.876
where: short stacking energy: -159.017
Base-Backbone interact. energy: -0.002
local terms energy: -161.359634
where:
bonds (distance) C4'-P energy: -26.809
bonds (distance) P-C4' energy: -28.570
flat angles C4'-P-C4' energy: -32.694
flat angles P-C4'-P energy: -24.010
tors. eta vs tors. theta energy: -49.277
Dist. restrs. and SS energy: 0.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 149
Temperature: 1.150000
Total energy: -522.828874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.828874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.279931 (E_RNA)
where:
Base-Base interactions energy: -380.048
where: short stacking energy: -147.475
Base-Backbone interact. energy: -0.000
local terms energy: -143.231122
where:
bonds (distance) C4'-P energy: -16.982
bonds (distance) P-C4' energy: -25.261
flat angles C4'-P-C4' energy: -32.718
flat angles P-C4'-P energy: -21.965
tors. eta vs tors. theta energy: -46.304
Dist. restrs. and SS energy: 0.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 149
Temperature: 1.200000
Total energy: -499.990914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.990914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.216095 (E_RNA)
where:
Base-Base interactions energy: -361.539
where: short stacking energy: -142.932
Base-Backbone interact. energy: -0.134
local terms energy: -138.542935
where:
bonds (distance) C4'-P energy: -22.370
bonds (distance) P-C4' energy: -21.202
flat angles C4'-P-C4' energy: -26.555
flat angles P-C4'-P energy: -21.933
tors. eta vs tors. theta energy: -46.483
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: 7
=====================================
Write number: 149
Temperature: 1.250000
Total energy: -498.113146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.113146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.218565 (E_RNA)
where:
Base-Base interactions energy: -360.872
where: short stacking energy: -141.447
Base-Backbone interact. energy: -0.054
local terms energy: -138.292292
where:
bonds (distance) C4'-P energy: -27.337
bonds (distance) P-C4' energy: -27.261
flat angles C4'-P-C4' energy: -28.750
flat angles P-C4'-P energy: -14.588
tors. eta vs tors. theta energy: -40.356
Dist. restrs. and SS energy: 1.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 149
Temperature: 1.300000
Total energy: -497.441269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.441269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.723711 (E_RNA)
where:
Base-Base interactions energy: -359.466
where: short stacking energy: -135.806
Base-Backbone interact. energy: -0.120
local terms energy: -138.137452
where:
bonds (distance) C4'-P energy: -23.888
bonds (distance) P-C4' energy: -22.492
flat angles C4'-P-C4' energy: -29.102
flat angles P-C4'-P energy: -19.696
tors. eta vs tors. theta energy: -42.960
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 149
Temperature: 1.350000
Total energy: -486.154936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.154936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.625083 (E_RNA)
where:
Base-Base interactions energy: -357.384
where: short stacking energy: -129.153
Base-Backbone interact. energy: -0.014
local terms energy: -129.227621
where:
bonds (distance) C4'-P energy: -20.428
bonds (distance) P-C4' energy: -26.279
flat angles C4'-P-C4' energy: -23.910
flat angles P-C4'-P energy: -17.431
tors. eta vs tors. theta energy: -41.179
Dist. restrs. and SS energy: 0.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 150
Temperature: 0.900000
Total energy: -568.078324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.078324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.509814 (E_RNA)
where:
Base-Base interactions energy: -404.206
where: short stacking energy: -160.466
Base-Backbone interact. energy: -0.849
local terms energy: -163.454933
where:
bonds (distance) C4'-P energy: -27.738
bonds (distance) P-C4' energy: -24.507
flat angles C4'-P-C4' energy: -33.995
flat angles P-C4'-P energy: -25.212
tors. eta vs tors. theta energy: -52.003
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 150
Temperature: 0.950000
Total energy: -552.352000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.352000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.540442 (E_RNA)
where:
Base-Base interactions energy: -396.928
where: short stacking energy: -157.377
Base-Backbone interact. energy: 1.400
local terms energy: -157.012477
where:
bonds (distance) C4'-P energy: -28.635
bonds (distance) P-C4' energy: -22.359
flat angles C4'-P-C4' energy: -34.994
flat angles P-C4'-P energy: -23.437
tors. eta vs tors. theta energy: -47.588
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 150
Temperature: 1.000000
Total energy: -556.262184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.262184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.372620 (E_RNA)
where:
Base-Base interactions energy: -393.605
where: short stacking energy: -153.096
Base-Backbone interact. energy: -0.019
local terms energy: -162.849161
where:
bonds (distance) C4'-P energy: -27.575
bonds (distance) P-C4' energy: -29.662
flat angles C4'-P-C4' energy: -28.974
flat angles P-C4'-P energy: -26.089
tors. eta vs tors. theta energy: -50.549
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 150
Temperature: 1.050000
Total energy: -532.596353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.596353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.182216 (E_RNA)
where:
Base-Base interactions energy: -380.543
where: short stacking energy: -149.060
Base-Backbone interact. energy: -0.007
local terms energy: -152.631912
where:
bonds (distance) C4'-P energy: -24.832
bonds (distance) P-C4' energy: -29.852
flat angles C4'-P-C4' energy: -30.812
flat angles P-C4'-P energy: -21.427
tors. eta vs tors. theta energy: -45.710
Dist. restrs. and SS energy: 0.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 150
Temperature: 1.100000
Total energy: -541.980488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.980488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.252627 (E_RNA)
where:
Base-Base interactions energy: -390.261
where: short stacking energy: -156.495
Base-Backbone interact. energy: 0.347
local terms energy: -152.339106
where:
bonds (distance) C4'-P energy: -26.707
bonds (distance) P-C4' energy: -30.337
flat angles C4'-P-C4' energy: -33.228
flat angles P-C4'-P energy: -13.238
tors. eta vs tors. theta energy: -48.829
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 150
Temperature: 1.150000
Total energy: -520.209834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.209834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.822336 (E_RNA)
where:
Base-Base interactions energy: -371.028
where: short stacking energy: -149.377
Base-Backbone interact. energy: -0.164
local terms energy: -149.630186
where:
bonds (distance) C4'-P energy: -26.486
bonds (distance) P-C4' energy: -28.287
flat angles C4'-P-C4' energy: -29.010
flat angles P-C4'-P energy: -20.718
tors. eta vs tors. theta energy: -45.129
Dist. restrs. and SS energy: 0.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 150
Temperature: 1.200000
Total energy: -490.069397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.069397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.606373 (E_RNA)
where:
Base-Base interactions energy: -356.601
where: short stacking energy: -133.302
Base-Backbone interact. energy: -0.572
local terms energy: -133.433229
where:
bonds (distance) C4'-P energy: -23.145
bonds (distance) P-C4' energy: -21.297
flat angles C4'-P-C4' energy: -26.037
flat angles P-C4'-P energy: -23.279
tors. eta vs tors. theta energy: -39.675
Dist. restrs. and SS energy: 0.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 150
Temperature: 1.250000
Total energy: -508.301042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.301042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.164181 (E_RNA)
where:
Base-Base interactions energy: -362.006
where: short stacking energy: -142.373
Base-Backbone interact. energy: -0.001
local terms energy: -147.157255
where:
bonds (distance) C4'-P energy: -22.441
bonds (distance) P-C4' energy: -27.924
flat angles C4'-P-C4' energy: -29.667
flat angles P-C4'-P energy: -20.033
tors. eta vs tors. theta energy: -47.093
Dist. restrs. and SS energy: 0.863 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 150
Temperature: 1.300000
Total energy: -514.206440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.206440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.010545 (E_RNA)
where:
Base-Base interactions energy: -372.589
where: short stacking energy: -144.246
Base-Backbone interact. energy: 0.746
local terms energy: -143.167214
where:
bonds (distance) C4'-P energy: -23.653
bonds (distance) P-C4' energy: -25.840
flat angles C4'-P-C4' energy: -29.327
flat angles P-C4'-P energy: -17.515
tors. eta vs tors. theta energy: -46.832
Dist. restrs. and SS energy: 0.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 150
Temperature: 1.350000
Total energy: -503.631171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.631171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.000710 (E_RNA)
where:
Base-Base interactions energy: -369.678
where: short stacking energy: -149.321
Base-Backbone interact. energy: -0.020
local terms energy: -134.302982
where:
bonds (distance) C4'-P energy: -25.271
bonds (distance) P-C4' energy: -17.125
flat angles C4'-P-C4' energy: -29.589
flat angles P-C4'-P energy: -16.861
tors. eta vs tors. theta energy: -45.457
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: 1, replica: 10
=====================================
Write number: 151
Temperature: 0.900000
Total energy: -570.652004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.652004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.792603 (E_RNA)
where:
Base-Base interactions energy: -415.195
where: short stacking energy: -163.732
Base-Backbone interact. energy: -0.005
local terms energy: -155.592875
where:
bonds (distance) C4'-P energy: -18.219
bonds (distance) P-C4' energy: -30.039
flat angles C4'-P-C4' energy: -34.080
flat angles P-C4'-P energy: -21.291
tors. eta vs tors. theta energy: -51.965
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 151
Temperature: 0.950000
Total energy: -562.052540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.052540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.389181 (E_RNA)
where:
Base-Base interactions energy: -402.255
where: short stacking energy: -159.452
Base-Backbone interact. energy: -0.280
local terms energy: -161.005850
where:
bonds (distance) C4'-P energy: -31.190
bonds (distance) P-C4' energy: -28.708
flat angles C4'-P-C4' energy: -30.133
flat angles P-C4'-P energy: -21.029
tors. eta vs tors. theta energy: -49.945
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.151 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 151
Temperature: 1.000000
Total energy: -546.748638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.748638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.927547 (E_RNA)
where:
Base-Base interactions energy: -393.806
where: short stacking energy: -156.074
Base-Backbone interact. energy: 6.111
local terms energy: -159.232465
where:
bonds (distance) C4'-P energy: -30.747
bonds (distance) P-C4' energy: -25.191
flat angles C4'-P-C4' energy: -33.367
flat angles P-C4'-P energy: -24.200
tors. eta vs tors. theta energy: -45.727
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 151
Temperature: 1.050000
Total energy: -541.422950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.422950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.959231 (E_RNA)
where:
Base-Base interactions energy: -404.139
where: short stacking energy: -161.229
Base-Backbone interact. energy: -0.042
local terms energy: -137.778842
where:
bonds (distance) C4'-P energy: -10.341
bonds (distance) P-C4' energy: -25.655
flat angles C4'-P-C4' energy: -29.672
flat angles P-C4'-P energy: -22.272
tors. eta vs tors. theta energy: -49.839
Dist. restrs. and SS energy: 0.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 151
Temperature: 1.100000
Total energy: -546.031080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.031080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.501557 (E_RNA)
where:
Base-Base interactions energy: -385.736
where: short stacking energy: -155.020
Base-Backbone interact. energy: -0.156
local terms energy: -160.608719
where:
bonds (distance) C4'-P energy: -29.332
bonds (distance) P-C4' energy: -27.102
flat angles C4'-P-C4' energy: -33.512
flat angles P-C4'-P energy: -21.743
tors. eta vs tors. theta energy: -48.919
Dist. restrs. and SS energy: 0.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 151
Temperature: 1.150000
Total energy: -523.146096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.146096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.544962 (E_RNA)
where:
Base-Base interactions energy: -380.726
where: short stacking energy: -150.745
Base-Backbone interact. energy: -0.015
local terms energy: -142.804264
where:
bonds (distance) C4'-P energy: -18.641
bonds (distance) P-C4' energy: -27.696
flat angles C4'-P-C4' energy: -30.588
flat angles P-C4'-P energy: -20.475
tors. eta vs tors. theta energy: -45.404
Dist. restrs. and SS energy: 0.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 151
Temperature: 1.200000
Total energy: -493.270924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.270924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.802944 (E_RNA)
where:
Base-Base interactions energy: -354.514
where: short stacking energy: -136.662
Base-Backbone interact. energy: -0.048
local terms energy: -139.240909
where:
bonds (distance) C4'-P energy: -19.684
bonds (distance) P-C4' energy: -26.189
flat angles C4'-P-C4' energy: -31.557
flat angles P-C4'-P energy: -21.481
tors. eta vs tors. theta energy: -40.330
Dist. restrs. and SS energy: 0.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 151
Temperature: 1.250000
Total energy: -517.461085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.461085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.217769 (E_RNA)
where:
Base-Base interactions energy: -374.846
where: short stacking energy: -144.529
Base-Backbone interact. energy: 7.094
local terms energy: -150.466407
where:
bonds (distance) C4'-P energy: -24.549
bonds (distance) P-C4' energy: -27.906
flat angles C4'-P-C4' energy: -31.177
flat angles P-C4'-P energy: -19.655
tors. eta vs tors. theta energy: -47.180
Dist. restrs. and SS energy: 0.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 151
Temperature: 1.300000
Total energy: -512.122891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.122891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.603343 (E_RNA)
where:
Base-Base interactions energy: -368.170
where: short stacking energy: -143.728
Base-Backbone interact. energy: -0.005
local terms energy: -145.218666
where:
bonds (distance) C4'-P energy: -22.848
bonds (distance) P-C4' energy: -28.441
flat angles C4'-P-C4' energy: -26.995
flat angles P-C4'-P energy: -19.449
tors. eta vs tors. theta energy: -47.486
Dist. restrs. and SS energy: 0.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.790 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 151
Temperature: 1.350000
Total energy: -490.776040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.776040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.772026 (E_RNA)
where:
Base-Base interactions energy: -363.830
where: short stacking energy: -140.575
Base-Backbone interact. energy: -0.029
local terms energy: -127.912449
where:
bonds (distance) C4'-P energy: -21.704
bonds (distance) P-C4' energy: -22.054
flat angles C4'-P-C4' energy: -23.799
flat angles P-C4'-P energy: -16.554
tors. eta vs tors. theta energy: -43.801
Dist. restrs. and SS energy: 0.996 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 152
Temperature: 0.900000
Total energy: -560.905793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.905793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.149379 (E_RNA)
where:
Base-Base interactions energy: -397.987
where: short stacking energy: -155.243
Base-Backbone interact. energy: -0.240
local terms energy: -164.463874
where:
bonds (distance) C4'-P energy: -33.644
bonds (distance) P-C4' energy: -28.733
flat angles C4'-P-C4' energy: -29.537
flat angles P-C4'-P energy: -24.740
tors. eta vs tors. theta energy: -47.809
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.542 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 152
Temperature: 0.950000
Total energy: -560.680061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.680061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.875924 (E_RNA)
where:
Base-Base interactions energy: -399.438
where: short stacking energy: -156.311
Base-Backbone interact. energy: -0.576
local terms energy: -164.260091
where:
bonds (distance) C4'-P energy: -24.515
bonds (distance) P-C4' energy: -28.192
flat angles C4'-P-C4' energy: -35.046
flat angles P-C4'-P energy: -25.612
tors. eta vs tors. theta energy: -50.895
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.398 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 152
Temperature: 1.000000
Total energy: -552.219427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.219427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.509764 (E_RNA)
where:
Base-Base interactions energy: -389.741
where: short stacking energy: -152.553
Base-Backbone interact. energy: -0.123
local terms energy: -162.771819
where:
bonds (distance) C4'-P energy: -27.119
bonds (distance) P-C4' energy: -28.509
flat angles C4'-P-C4' energy: -33.955
flat angles P-C4'-P energy: -24.611
tors. eta vs tors. theta energy: -48.577
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 152
Temperature: 1.050000
Total energy: -534.783861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.783861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.851490 (E_RNA)
where:
Base-Base interactions energy: -382.039
where: short stacking energy: -147.322
Base-Backbone interact. energy: -0.052
local terms energy: -153.139139
where:
bonds (distance) C4'-P energy: -31.166
bonds (distance) P-C4' energy: -25.042
flat angles C4'-P-C4' energy: -30.405
flat angles P-C4'-P energy: -19.502
tors. eta vs tors. theta energy: -47.024
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 152
Temperature: 1.100000
Total energy: -536.006211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.006211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.503150 (E_RNA)
where:
Base-Base interactions energy: -383.243
where: short stacking energy: -149.941
Base-Backbone interact. energy: -0.235
local terms energy: -153.025017
where:
bonds (distance) C4'-P energy: -24.261
bonds (distance) P-C4' energy: -28.323
flat angles C4'-P-C4' energy: -32.334
flat angles P-C4'-P energy: -21.143
tors. eta vs tors. theta energy: -46.964
Dist. restrs. and SS energy: 0.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 152
Temperature: 1.150000
Total energy: -535.058216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.058216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.513561 (E_RNA)
where:
Base-Base interactions energy: -386.324
where: short stacking energy: -151.521
Base-Backbone interact. energy: -0.001
local terms energy: -149.189098
where:
bonds (distance) C4'-P energy: -23.428
bonds (distance) P-C4' energy: -25.400
flat angles C4'-P-C4' energy: -28.473
flat angles P-C4'-P energy: -24.656
tors. eta vs tors. theta energy: -47.232
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: 7, replica: 3
=====================================
Write number: 152
Temperature: 1.200000
Total energy: -519.219101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.219101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.786924 (E_RNA)
where:
Base-Base interactions energy: -375.189
where: short stacking energy: -142.319
Base-Backbone interact. energy: -0.057
local terms energy: -144.540125
where:
bonds (distance) C4'-P energy: -22.159
bonds (distance) P-C4' energy: -25.144
flat angles C4'-P-C4' energy: -29.825
flat angles P-C4'-P energy: -19.868
tors. eta vs tors. theta energy: -47.545
Dist. restrs. and SS energy: 0.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 152
Temperature: 1.250000
Total energy: -502.568736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.568736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.144483 (E_RNA)
where:
Base-Base interactions energy: -364.487
where: short stacking energy: -137.781
Base-Backbone interact. energy: -0.058
local terms energy: -138.599624
where:
bonds (distance) C4'-P energy: -20.229
bonds (distance) P-C4' energy: -13.662
flat angles C4'-P-C4' energy: -32.129
flat angles P-C4'-P energy: -22.666
tors. eta vs tors. theta energy: -49.915
Dist. restrs. and SS energy: 0.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 152
Temperature: 1.300000
Total energy: -502.990978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.990978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.639014 (E_RNA)
where:
Base-Base interactions energy: -369.902
where: short stacking energy: -149.889
Base-Backbone interact. energy: -0.273
local terms energy: -133.510782
where:
bonds (distance) C4'-P energy: -15.334
bonds (distance) P-C4' energy: -33.263
flat angles C4'-P-C4' energy: -28.711
flat angles P-C4'-P energy: -14.586
tors. eta vs tors. theta energy: -41.617
Dist. restrs. and SS energy: 0.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 152
Temperature: 1.350000
Total energy: -509.997629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.997629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.098999 (E_RNA)
where:
Base-Base interactions energy: -363.774
where: short stacking energy: -141.522
Base-Backbone interact. energy: -0.126
local terms energy: -146.198716
where:
bonds (distance) C4'-P energy: -21.256
bonds (distance) P-C4' energy: -21.627
flat angles C4'-P-C4' energy: -30.626
flat angles P-C4'-P energy: -25.072
tors. eta vs tors. theta energy: -47.617
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: 1, replica: 2
=====================================
Write number: 153
Temperature: 0.900000
Total energy: -577.838278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.838278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.896451 (E_RNA)
where:
Base-Base interactions energy: -409.577
where: short stacking energy: -162.320
Base-Backbone interact. energy: -0.001
local terms energy: -168.317976
where:
bonds (distance) C4'-P energy: -27.443
bonds (distance) P-C4' energy: -29.408
flat angles C4'-P-C4' energy: -36.195
flat angles P-C4'-P energy: -25.348
tors. eta vs tors. theta energy: -49.925
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 153
Temperature: 0.950000
Total energy: -564.655181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.655181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.833595 (E_RNA)
where:
Base-Base interactions energy: -397.906
where: short stacking energy: -155.885
Base-Backbone interact. energy: -0.123
local terms energy: -166.804506
where:
bonds (distance) C4'-P energy: -28.098
bonds (distance) P-C4' energy: -26.310
flat angles C4'-P-C4' energy: -36.864
flat angles P-C4'-P energy: -24.875
tors. eta vs tors. theta energy: -50.657
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 153
Temperature: 1.000000
Total energy: -544.847453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.847453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.378686 (E_RNA)
where:
Base-Base interactions energy: -386.192
where: short stacking energy: -153.414
Base-Backbone interact. energy: -0.004
local terms energy: -159.319932
where:
bonds (distance) C4'-P energy: -26.231
bonds (distance) P-C4' energy: -32.359
flat angles C4'-P-C4' energy: -30.674
flat angles P-C4'-P energy: -21.992
tors. eta vs tors. theta energy: -48.064
Dist. restrs. and SS energy: 0.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 153
Temperature: 1.050000
Total energy: -534.176452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.176452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.670771 (E_RNA)
where:
Base-Base interactions energy: -386.114
where: short stacking energy: -153.896
Base-Backbone interact. energy: -0.002
local terms energy: -148.555140
where:
bonds (distance) C4'-P energy: -23.952
bonds (distance) P-C4' energy: -25.429
flat angles C4'-P-C4' energy: -30.375
flat angles P-C4'-P energy: -22.257
tors. eta vs tors. theta energy: -46.541
Dist. restrs. and SS energy: 0.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 153
Temperature: 1.100000
Total energy: -526.274893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.274893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.577435 (E_RNA)
where:
Base-Base interactions energy: -379.988
where: short stacking energy: -144.290
Base-Backbone interact. energy: -0.713
local terms energy: -145.876422
where:
bonds (distance) C4'-P energy: -19.503
bonds (distance) P-C4' energy: -30.506
flat angles C4'-P-C4' energy: -27.736
flat angles P-C4'-P energy: -23.426
tors. eta vs tors. theta energy: -44.706
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 153
Temperature: 1.150000
Total energy: -533.031692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.031692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.131286 (E_RNA)
where:
Base-Base interactions energy: -375.148
where: short stacking energy: -153.535
Base-Backbone interact. energy: -0.044
local terms energy: -157.939400
where:
bonds (distance) C4'-P energy: -25.091
bonds (distance) P-C4' energy: -29.716
flat angles C4'-P-C4' energy: -32.847
flat angles P-C4'-P energy: -21.476
tors. eta vs tors. theta energy: -48.809
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: 7, replica: 9
=====================================
Write number: 153
Temperature: 1.200000
Total energy: -525.082921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.082921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.148174 (E_RNA)
where:
Base-Base interactions energy: -385.796
where: short stacking energy: -149.959
Base-Backbone interact. energy: -0.009
local terms energy: -139.343704
where:
bonds (distance) C4'-P energy: -19.438
bonds (distance) P-C4' energy: -26.759
flat angles C4'-P-C4' energy: -31.111
flat angles P-C4'-P energy: -21.422
tors. eta vs tors. theta energy: -40.613
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 153
Temperature: 1.250000
Total energy: -491.338626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.338626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.457000 (E_RNA)
where:
Base-Base interactions energy: -365.029
where: short stacking energy: -139.837
Base-Backbone interact. energy: -0.124
local terms energy: -126.666582
where:
bonds (distance) C4'-P energy: -13.774
bonds (distance) P-C4' energy: -24.712
flat angles C4'-P-C4' energy: -25.691
flat angles P-C4'-P energy: -18.149
tors. eta vs tors. theta energy: -44.340
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 153
Temperature: 1.300000
Total energy: -526.934808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.934808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.141278 (E_RNA)
where:
Base-Base interactions energy: -381.558
where: short stacking energy: -147.526
Base-Backbone interact. energy: -0.001
local terms energy: -145.582385
where:
bonds (distance) C4'-P energy: -22.449
bonds (distance) P-C4' energy: -27.108
flat angles C4'-P-C4' energy: -31.148
flat angles P-C4'-P energy: -18.319
tors. eta vs tors. theta energy: -46.558
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 153
Temperature: 1.350000
Total energy: -498.218699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.218699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.412913 (E_RNA)
where:
Base-Base interactions energy: -368.427
where: short stacking energy: -149.389
Base-Backbone interact. energy: -0.001
local terms energy: -129.985879
where:
bonds (distance) C4'-P energy: -22.903
bonds (distance) P-C4' energy: -14.302
flat angles C4'-P-C4' energy: -29.401
flat angles P-C4'-P energy: -17.893
tors. eta vs tors. theta energy: -45.488
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 154
Temperature: 0.900000
Total energy: -569.136595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.136595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.243661 (E_RNA)
where:
Base-Base interactions energy: -407.927
where: short stacking energy: -167.012
Base-Backbone interact. energy: -0.002
local terms energy: -161.315097
where:
bonds (distance) C4'-P energy: -24.395
bonds (distance) P-C4' energy: -27.391
flat angles C4'-P-C4' energy: -34.766
flat angles P-C4'-P energy: -23.131
tors. eta vs tors. theta energy: -51.632
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 154
Temperature: 0.950000
Total energy: -567.062578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.062578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.389836 (E_RNA)
where:
Base-Base interactions energy: -406.923
where: short stacking energy: -163.884
Base-Backbone interact. energy: -0.002
local terms energy: -160.464998
where:
bonds (distance) C4'-P energy: -25.051
bonds (distance) P-C4' energy: -30.369
flat angles C4'-P-C4' energy: -32.809
flat angles P-C4'-P energy: -24.668
tors. eta vs tors. theta energy: -47.567
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 154
Temperature: 1.000000
Total energy: -543.353684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.353684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.491094 (E_RNA)
where:
Base-Base interactions energy: -392.617
where: short stacking energy: -154.092
Base-Backbone interact. energy: -0.095
local terms energy: -151.813157
where:
bonds (distance) C4'-P energy: -23.148
bonds (distance) P-C4' energy: -29.439
flat angles C4'-P-C4' energy: -30.140
flat angles P-C4'-P energy: -22.712
tors. eta vs tors. theta energy: -46.374
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.033 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 154
Temperature: 1.050000
Total energy: -546.144395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.144395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.230149 (E_RNA)
where:
Base-Base interactions energy: -392.589
where: short stacking energy: -155.973
Base-Backbone interact. energy: -0.177
local terms energy: -153.463754
where:
bonds (distance) C4'-P energy: -24.054
bonds (distance) P-C4' energy: -29.541
flat angles C4'-P-C4' energy: -29.972
flat angles P-C4'-P energy: -19.625
tors. eta vs tors. theta energy: -50.271
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 154
Temperature: 1.100000
Total energy: -550.783753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.783753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.125145 (E_RNA)
where:
Base-Base interactions energy: -391.749
where: short stacking energy: -156.249
Base-Backbone interact. energy: -0.011
local terms energy: -159.365267
where:
bonds (distance) C4'-P energy: -25.063
bonds (distance) P-C4' energy: -33.514
flat angles C4'-P-C4' energy: -29.867
flat angles P-C4'-P energy: -23.978
tors. eta vs tors. theta energy: -46.943
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 154
Temperature: 1.150000
Total energy: -531.890605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.890605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.285161 (E_RNA)
where:
Base-Base interactions energy: -382.928
where: short stacking energy: -154.551
Base-Backbone interact. energy: -0.001
local terms energy: -149.355989
where:
bonds (distance) C4'-P energy: -22.925
bonds (distance) P-C4' energy: -24.572
flat angles C4'-P-C4' energy: -31.230
flat angles P-C4'-P energy: -22.611
tors. eta vs tors. theta energy: -48.019
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 154
Temperature: 1.200000
Total energy: -525.662833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.662833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.131212 (E_RNA)
where:
Base-Base interactions energy: -379.743
where: short stacking energy: -150.818
Base-Backbone interact. energy: -0.090
local terms energy: -146.297815
where:
bonds (distance) C4'-P energy: -21.038
bonds (distance) P-C4' energy: -26.542
flat angles C4'-P-C4' energy: -30.495
flat angles P-C4'-P energy: -20.663
tors. eta vs tors. theta energy: -47.560
Dist. restrs. and SS energy: 0.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 154
Temperature: 1.250000
Total energy: -498.352189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.352189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.935855 (E_RNA)
where:
Base-Base interactions energy: -355.965
where: short stacking energy: -131.704
Base-Backbone interact. energy: -0.041
local terms energy: -142.929413
where:
bonds (distance) C4'-P energy: -28.593
bonds (distance) P-C4' energy: -28.705
flat angles C4'-P-C4' energy: -23.795
flat angles P-C4'-P energy: -18.764
tors. eta vs tors. theta energy: -43.074
Dist. restrs. and SS energy: 0.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 154
Temperature: 1.300000
Total energy: -503.205173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.205173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.461531 (E_RNA)
where:
Base-Base interactions energy: -365.340
where: short stacking energy: -140.746
Base-Backbone interact. energy: -0.015
local terms energy: -138.105974
where:
bonds (distance) C4'-P energy: -18.869
bonds (distance) P-C4' energy: -27.649
flat angles C4'-P-C4' energy: -28.915
flat angles P-C4'-P energy: -18.213
tors. eta vs tors. theta energy: -44.460
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 154
Temperature: 1.350000
Total energy: -488.667139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.667139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.020025 (E_RNA)
where:
Base-Base interactions energy: -351.625
where: short stacking energy: -134.320
Base-Backbone interact. energy: -0.821
local terms energy: -139.382297
where:
bonds (distance) C4'-P energy: -17.492
bonds (distance) P-C4' energy: -25.370
flat angles C4'-P-C4' energy: -32.487
flat angles P-C4'-P energy: -16.355
tors. eta vs tors. theta energy: -47.678
Dist. restrs. and SS energy: 1.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.809 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 155
Temperature: 0.900000
Total energy: -568.902276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.902276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.204121 (E_RNA)
where:
Base-Base interactions energy: -407.658
where: short stacking energy: -159.394
Base-Backbone interact. energy: 0.099
local terms energy: -161.922635
where:
bonds (distance) C4'-P energy: -29.319
bonds (distance) P-C4' energy: -30.625
flat angles C4'-P-C4' energy: -27.234
flat angles P-C4'-P energy: -23.305
tors. eta vs tors. theta energy: -51.439
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 155
Temperature: 0.950000
Total energy: -558.921699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.921699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.074158 (E_RNA)
where:
Base-Base interactions energy: -401.783
where: short stacking energy: -161.277
Base-Backbone interact. energy: 0.001
local terms energy: -159.842647
where:
bonds (distance) C4'-P energy: -27.742
bonds (distance) P-C4' energy: -26.964
flat angles C4'-P-C4' energy: -31.597
flat angles P-C4'-P energy: -21.855
tors. eta vs tors. theta energy: -51.685
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.550 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 155
Temperature: 1.000000
Total energy: -552.577056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.577056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.949373 (E_RNA)
where:
Base-Base interactions energy: -391.267
where: short stacking energy: -156.353
Base-Backbone interact. energy: 0.396
local terms energy: -162.079112
where:
bonds (distance) C4'-P energy: -28.260
bonds (distance) P-C4' energy: -29.008
flat angles C4'-P-C4' energy: -32.504
flat angles P-C4'-P energy: -25.044
tors. eta vs tors. theta energy: -47.263
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 155
Temperature: 1.050000
Total energy: -534.003496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.003496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.213469 (E_RNA)
where:
Base-Base interactions energy: -377.830
where: short stacking energy: -144.720
Base-Backbone interact. energy: -0.005
local terms energy: -156.441232
where:
bonds (distance) C4'-P energy: -22.763
bonds (distance) P-C4' energy: -26.521
flat angles C4'-P-C4' energy: -31.769
flat angles P-C4'-P energy: -27.895
tors. eta vs tors. theta energy: -47.492
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 155
Temperature: 1.100000
Total energy: -545.354375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.354375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.984907 (E_RNA)
where:
Base-Base interactions energy: -385.390
where: short stacking energy: -160.468
Base-Backbone interact. energy: -0.013
local terms energy: -160.582407
where:
bonds (distance) C4'-P energy: -23.145
bonds (distance) P-C4' energy: -31.077
flat angles C4'-P-C4' energy: -32.643
flat angles P-C4'-P energy: -21.270
tors. eta vs tors. theta energy: -52.447
Dist. restrs. and SS energy: 0.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 155
Temperature: 1.150000
Total energy: -538.678320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.678320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.983277 (E_RNA)
where:
Base-Base interactions energy: -389.998
where: short stacking energy: -159.662
Base-Backbone interact. energy: -0.001
local terms energy: -148.985125
where:
bonds (distance) C4'-P energy: -22.800
bonds (distance) P-C4' energy: -21.485
flat angles C4'-P-C4' energy: -33.493
flat angles P-C4'-P energy: -23.974
tors. eta vs tors. theta energy: -47.232
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 155
Temperature: 1.200000
Total energy: -520.121782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.121782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.507494 (E_RNA)
where:
Base-Base interactions energy: -374.849
where: short stacking energy: -151.204
Base-Backbone interact. energy: -0.031
local terms energy: -145.627064
where:
bonds (distance) C4'-P energy: -21.275
bonds (distance) P-C4' energy: -31.729
flat angles C4'-P-C4' energy: -30.814
flat angles P-C4'-P energy: -18.009
tors. eta vs tors. theta energy: -43.800
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 155
Temperature: 1.250000
Total energy: -522.647950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.647950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.799035 (E_RNA)
where:
Base-Base interactions energy: -377.897
where: short stacking energy: -143.557
Base-Backbone interact. energy: -0.003
local terms energy: -144.898358
where:
bonds (distance) C4'-P energy: -25.383
bonds (distance) P-C4' energy: -23.608
flat angles C4'-P-C4' energy: -29.464
flat angles P-C4'-P energy: -22.059
tors. eta vs tors. theta energy: -44.385
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 155
Temperature: 1.300000
Total energy: -505.083756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.083756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.876516 (E_RNA)
where:
Base-Base interactions energy: -376.083
where: short stacking energy: -148.106
Base-Backbone interact. energy: -0.006
local terms energy: -129.819374
where:
bonds (distance) C4'-P energy: -17.265
bonds (distance) P-C4' energy: -22.878
flat angles C4'-P-C4' energy: -26.640
flat angles P-C4'-P energy: -18.281
tors. eta vs tors. theta energy: -44.756
Dist. restrs. and SS energy: 0.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 155
Temperature: 1.350000
Total energy: -491.132622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.132622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.685740 (E_RNA)
where:
Base-Base interactions energy: -362.514
where: short stacking energy: -143.326
Base-Backbone interact. energy: -0.021
local terms energy: -129.154763
where:
bonds (distance) C4'-P energy: -17.458
bonds (distance) P-C4' energy: -25.859
flat angles C4'-P-C4' energy: -25.800
flat angles P-C4'-P energy: -15.990
tors. eta vs tors. theta energy: -44.048
Dist. restrs. and SS energy: 0.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 156
Temperature: 0.900000
Total energy: -565.925659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.925659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.067204 (E_RNA)
where:
Base-Base interactions energy: -399.141
where: short stacking energy: -158.035
Base-Backbone interact. energy: -0.001
local terms energy: -166.925715
where:
bonds (distance) C4'-P energy: -33.554
bonds (distance) P-C4' energy: -25.870
flat angles C4'-P-C4' energy: -32.653
flat angles P-C4'-P energy: -24.141
tors. eta vs tors. theta energy: -50.708
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: 2
=====================================
Write number: 156
Temperature: 0.950000
Total energy: -551.056588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.056588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.153095 (E_RNA)
where:
Base-Base interactions energy: -394.371
where: short stacking energy: -154.509
Base-Backbone interact. energy: -0.413
local terms energy: -156.558366
where:
bonds (distance) C4'-P energy: -27.317
bonds (distance) P-C4' energy: -27.489
flat angles C4'-P-C4' energy: -33.359
flat angles P-C4'-P energy: -23.886
tors. eta vs tors. theta energy: -44.507
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 156
Temperature: 1.000000
Total energy: -549.587913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.587913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.657873 (E_RNA)
where:
Base-Base interactions energy: -404.877
where: short stacking energy: -155.767
Base-Backbone interact. energy: -0.002
local terms energy: -144.778511
where:
bonds (distance) C4'-P energy: -22.107
bonds (distance) P-C4' energy: -18.203
flat angles C4'-P-C4' energy: -33.286
flat angles P-C4'-P energy: -24.667
tors. eta vs tors. theta energy: -46.515
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 156
Temperature: 1.050000
Total energy: -545.426589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.426589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.763175 (E_RNA)
where:
Base-Base interactions energy: -399.029
where: short stacking energy: -157.957
Base-Backbone interact. energy: 0.582
local terms energy: -148.929497
where:
bonds (distance) C4'-P energy: -25.970
bonds (distance) P-C4' energy: -22.811
flat angles C4'-P-C4' energy: -31.839
flat angles P-C4'-P energy: -20.414
tors. eta vs tors. theta energy: -47.896
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.613 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 156
Temperature: 1.100000
Total energy: -535.211028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.211028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.459109 (E_RNA)
where:
Base-Base interactions energy: -380.811
where: short stacking energy: -147.884
Base-Backbone interact. energy: -0.291
local terms energy: -154.357135
where:
bonds (distance) C4'-P energy: -22.413
bonds (distance) P-C4' energy: -28.223
flat angles C4'-P-C4' energy: -32.087
flat angles P-C4'-P energy: -21.577
tors. eta vs tors. theta energy: -50.057
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 156
Temperature: 1.150000
Total energy: -530.248470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.248470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.939490 (E_RNA)
where:
Base-Base interactions energy: -373.887
where: short stacking energy: -142.659
Base-Backbone interact. energy: -0.002
local terms energy: -157.050791
where:
bonds (distance) C4'-P energy: -28.370
bonds (distance) P-C4' energy: -27.634
flat angles C4'-P-C4' energy: -27.909
flat angles P-C4'-P energy: -25.184
tors. eta vs tors. theta energy: -47.954
Dist. restrs. and SS energy: 0.691 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 156
Temperature: 1.200000
Total energy: -520.774297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.774297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.949075 (E_RNA)
where:
Base-Base interactions energy: -380.528
where: short stacking energy: -149.929
Base-Backbone interact. energy: -0.001
local terms energy: -140.419670
where:
bonds (distance) C4'-P energy: -19.251
bonds (distance) P-C4' energy: -24.038
flat angles C4'-P-C4' energy: -24.835
flat angles P-C4'-P energy: -22.419
tors. eta vs tors. theta energy: -49.876
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 156
Temperature: 1.250000
Total energy: -517.375198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.375198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.800993 (E_RNA)
where:
Base-Base interactions energy: -364.708
where: short stacking energy: -140.277
Base-Backbone interact. energy: -0.296
local terms energy: -152.796864
where:
bonds (distance) C4'-P energy: -29.141
bonds (distance) P-C4' energy: -28.722
flat angles C4'-P-C4' energy: -30.051
flat angles P-C4'-P energy: -22.115
tors. eta vs tors. theta energy: -42.767
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 156
Temperature: 1.300000
Total energy: -499.338966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.338966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.839410 (E_RNA)
where:
Base-Base interactions energy: -360.092
where: short stacking energy: -140.243
Base-Backbone interact. energy: 0.051
local terms energy: -140.645541
where:
bonds (distance) C4'-P energy: -20.676
bonds (distance) P-C4' energy: -26.520
flat angles C4'-P-C4' energy: -28.435
flat angles P-C4'-P energy: -21.119
tors. eta vs tors. theta energy: -43.896
Dist. restrs. and SS energy: 0.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.847 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 156
Temperature: 1.350000
Total energy: -492.601557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.601557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.015383 (E_RNA)
where:
Base-Base interactions energy: -360.495
where: short stacking energy: -138.677
Base-Backbone interact. energy: -0.056
local terms energy: -132.634581
where:
bonds (distance) C4'-P energy: -19.566
bonds (distance) P-C4' energy: -28.072
flat angles C4'-P-C4' energy: -25.417
flat angles P-C4'-P energy: -15.999
tors. eta vs tors. theta energy: -43.581
Dist. restrs. and SS energy: 0.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 157
Temperature: 0.900000
Total energy: -569.812672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.812672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.164332 (E_RNA)
where:
Base-Base interactions energy: -402.678
where: short stacking energy: -157.870
Base-Backbone interact. energy: -0.007
local terms energy: -167.479058
where:
bonds (distance) C4'-P energy: -30.924
bonds (distance) P-C4' energy: -31.171
flat angles C4'-P-C4' energy: -32.484
flat angles P-C4'-P energy: -23.508
tors. eta vs tors. theta energy: -49.391
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: 2
=====================================
Write number: 157
Temperature: 0.950000
Total energy: -559.181980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.181980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.406224 (E_RNA)
where:
Base-Base interactions energy: -396.320
where: short stacking energy: -153.902
Base-Backbone interact. energy: -0.056
local terms energy: -163.029876
where:
bonds (distance) C4'-P energy: -26.126
bonds (distance) P-C4' energy: -32.316
flat angles C4'-P-C4' energy: -34.568
flat angles P-C4'-P energy: -21.819
tors. eta vs tors. theta energy: -48.201
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 157
Temperature: 1.000000
Total energy: -553.102711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.102711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.397703 (E_RNA)
where:
Base-Base interactions energy: -396.064
where: short stacking energy: -155.147
Base-Backbone interact. energy: -0.001
local terms energy: -163.600852
where:
bonds (distance) C4'-P energy: -28.713
bonds (distance) P-C4' energy: -29.747
flat angles C4'-P-C4' energy: -30.193
flat angles P-C4'-P energy: -25.566
tors. eta vs tors. theta energy: -49.383
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 6.268 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 157
Temperature: 1.050000
Total energy: -543.332340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.332340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.643268 (E_RNA)
where:
Base-Base interactions energy: -387.869
where: short stacking energy: -154.490
Base-Backbone interact. energy: -0.007
local terms energy: -155.767963
where:
bonds (distance) C4'-P energy: -24.979
bonds (distance) P-C4' energy: -25.803
flat angles C4'-P-C4' energy: -32.849
flat angles P-C4'-P energy: -20.506
tors. eta vs tors. theta energy: -51.631
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 157
Temperature: 1.100000
Total energy: -534.937226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.937226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.087026 (E_RNA)
where:
Base-Base interactions energy: -387.430
where: short stacking energy: -151.562
Base-Backbone interact. energy: -0.002
local terms energy: -148.456105
where:
bonds (distance) C4'-P energy: -23.950
bonds (distance) P-C4' energy: -27.539
flat angles C4'-P-C4' energy: -28.967
flat angles P-C4'-P energy: -20.878
tors. eta vs tors. theta energy: -47.122
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.800 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 157
Temperature: 1.150000
Total energy: -530.179183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.179183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.634991 (E_RNA)
where:
Base-Base interactions energy: -384.064
where: short stacking energy: -150.206
Base-Backbone interact. energy: -0.187
local terms energy: -147.733787
where:
bonds (distance) C4'-P energy: -20.319
bonds (distance) P-C4' energy: -27.384
flat angles C4'-P-C4' energy: -30.471
flat angles P-C4'-P energy: -21.915
tors. eta vs tors. theta energy: -47.645
Dist. restrs. and SS energy: 0.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.350 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 157
Temperature: 1.200000
Total energy: -502.534936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.534936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.159640 (E_RNA)
where:
Base-Base interactions energy: -366.099
where: short stacking energy: -140.270
Base-Backbone interact. energy: -0.003
local terms energy: -137.056993
where:
bonds (distance) C4'-P energy: -17.094
bonds (distance) P-C4' energy: -25.605
flat angles C4'-P-C4' energy: -31.304
flat angles P-C4'-P energy: -18.677
tors. eta vs tors. theta energy: -44.376
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: 8, replica: 5
=====================================
Write number: 157
Temperature: 1.250000
Total energy: -506.648487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.648487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.030294 (E_RNA)
where:
Base-Base interactions energy: -371.061
where: short stacking energy: -145.184
Base-Backbone interact. energy: -0.001
local terms energy: -135.968767
where:
bonds (distance) C4'-P energy: -19.302
bonds (distance) P-C4' energy: -23.891
flat angles C4'-P-C4' energy: -26.426
flat angles P-C4'-P energy: -23.367
tors. eta vs tors. theta energy: -42.982
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: 9, replica: 4
=====================================
Write number: 157
Temperature: 1.300000
Total energy: -506.098763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.098763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.509777 (E_RNA)
where:
Base-Base interactions energy: -375.825
where: short stacking energy: -149.156
Base-Backbone interact. energy: 2.764
local terms energy: -133.546893
where:
bonds (distance) C4'-P energy: -27.642
bonds (distance) P-C4' energy: -7.186
flat angles C4'-P-C4' energy: -27.978
flat angles P-C4'-P energy: -23.864
tors. eta vs tors. theta energy: -46.878
Dist. restrs. and SS energy: 0.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 157
Temperature: 1.350000
Total energy: -497.773024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.773024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.370533 (E_RNA)
where:
Base-Base interactions energy: -370.600
where: short stacking energy: -142.113
Base-Backbone interact. energy: -0.006
local terms energy: -127.815118
where:
bonds (distance) C4'-P energy: -21.504
bonds (distance) P-C4' energy: -16.324
flat angles C4'-P-C4' energy: -30.782
flat angles P-C4'-P energy: -16.166
tors. eta vs tors. theta energy: -43.039
Dist. restrs. and SS energy: 0.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 158
Temperature: 0.900000
Total energy: -565.071663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.071663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.388594 (E_RNA)
where:
Base-Base interactions energy: -401.467
where: short stacking energy: -155.573
Base-Backbone interact. energy: 1.208
local terms energy: -165.411204
where:
bonds (distance) C4'-P energy: -31.269
bonds (distance) P-C4' energy: -26.392
flat angles C4'-P-C4' energy: -33.352
flat angles P-C4'-P energy: -24.752
tors. eta vs tors. theta energy: -49.645
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 158
Temperature: 0.950000
Total energy: -554.211236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.211236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.542264 (E_RNA)
where:
Base-Base interactions energy: -392.574
where: short stacking energy: -156.625
Base-Backbone interact. energy: -0.002
local terms energy: -162.525198
where:
bonds (distance) C4'-P energy: -22.881
bonds (distance) P-C4' energy: -30.069
flat angles C4'-P-C4' energy: -33.551
flat angles P-C4'-P energy: -26.423
tors. eta vs tors. theta energy: -49.601
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 158
Temperature: 1.000000
Total energy: -547.805059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.805059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.246812 (E_RNA)
where:
Base-Base interactions energy: -382.885
where: short stacking energy: -151.703
Base-Backbone interact. energy: -0.001
local terms energy: -165.361183
where:
bonds (distance) C4'-P energy: -25.747
bonds (distance) P-C4' energy: -27.680
flat angles C4'-P-C4' energy: -34.738
flat angles P-C4'-P energy: -25.694
tors. eta vs tors. theta energy: -51.502
Dist. restrs. and SS energy: 0.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 158
Temperature: 1.050000
Total energy: -533.327520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.327520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.577395 (E_RNA)
where:
Base-Base interactions energy: -387.695
where: short stacking energy: -153.585
Base-Backbone interact. energy: -0.025
local terms energy: -146.666696
where:
bonds (distance) C4'-P energy: -21.817
bonds (distance) P-C4' energy: -19.572
flat angles C4'-P-C4' energy: -30.249
flat angles P-C4'-P energy: -27.305
tors. eta vs tors. theta energy: -47.723
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.809 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 158
Temperature: 1.100000
Total energy: -537.761971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.761971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.960024 (E_RNA)
where:
Base-Base interactions energy: -393.644
where: short stacking energy: -152.933
Base-Backbone interact. energy: -0.001
local terms energy: -144.314099
where:
bonds (distance) C4'-P energy: -24.945
bonds (distance) P-C4' energy: -24.136
flat angles C4'-P-C4' energy: -27.878
flat angles P-C4'-P energy: -22.329
tors. eta vs tors. theta energy: -45.026
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 158
Temperature: 1.150000
Total energy: -529.111458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.111458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.205881 (E_RNA)
where:
Base-Base interactions energy: -377.382
where: short stacking energy: -150.310
Base-Backbone interact. energy: -0.282
local terms energy: -151.713329
where:
bonds (distance) C4'-P energy: -25.093
bonds (distance) P-C4' energy: -27.937
flat angles C4'-P-C4' energy: -29.194
flat angles P-C4'-P energy: -22.272
tors. eta vs tors. theta energy: -47.218
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 158
Temperature: 1.200000
Total energy: -513.497875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.497875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.825075 (E_RNA)
where:
Base-Base interactions energy: -364.939
where: short stacking energy: -135.000
Base-Backbone interact. energy: -0.009
local terms energy: -148.876304
where:
bonds (distance) C4'-P energy: -25.613
bonds (distance) P-C4' energy: -29.053
flat angles C4'-P-C4' energy: -28.946
flat angles P-C4'-P energy: -19.903
tors. eta vs tors. theta energy: -45.361
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 158
Temperature: 1.250000
Total energy: -485.995972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.995972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.363049 (E_RNA)
where:
Base-Base interactions energy: -353.014
where: short stacking energy: -134.958
Base-Backbone interact. energy: -0.030
local terms energy: -136.319005
where:
bonds (distance) C4'-P energy: -25.688
bonds (distance) P-C4' energy: -21.489
flat angles C4'-P-C4' energy: -20.709
flat angles P-C4'-P energy: -24.892
tors. eta vs tors. theta energy: -43.541
Dist. restrs. and SS energy: 3.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 158
Temperature: 1.300000
Total energy: -501.087886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.087886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.668217 (E_RNA)
where:
Base-Base interactions energy: -358.159
where: short stacking energy: -139.367
Base-Backbone interact. energy: -0.020
local terms energy: -143.850316
where:
bonds (distance) C4'-P energy: -24.063
bonds (distance) P-C4' energy: -27.330
flat angles C4'-P-C4' energy: -27.233
flat angles P-C4'-P energy: -20.691
tors. eta vs tors. theta energy: -44.533
Dist. restrs. and SS energy: 0.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 158
Temperature: 1.350000
Total energy: -473.278962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.278962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.077364 (E_RNA)
where:
Base-Base interactions energy: -347.401
where: short stacking energy: -130.527
Base-Backbone interact. energy: -0.030
local terms energy: -126.933373
where:
bonds (distance) C4'-P energy: -21.503
bonds (distance) P-C4' energy: -24.625
flat angles C4'-P-C4' energy: -25.344
flat angles P-C4'-P energy: -13.245
tors. eta vs tors. theta energy: -42.217
Dist. restrs. and SS energy: 0.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 159
Temperature: 0.900000
Total energy: -561.848904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.848904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.966522 (E_RNA)
where:
Base-Base interactions energy: -402.554
where: short stacking energy: -158.604
Base-Backbone interact. energy: -0.002
local terms energy: -162.096617
where:
bonds (distance) C4'-P energy: -27.990
bonds (distance) P-C4' energy: -27.021
flat angles C4'-P-C4' energy: -36.212
flat angles P-C4'-P energy: -22.606
tors. eta vs tors. theta energy: -48.267
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.686 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 159
Temperature: 0.950000
Total energy: -569.651576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.651576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.792595 (E_RNA)
where:
Base-Base interactions energy: -406.205
where: short stacking energy: -160.228
Base-Backbone interact. energy: -0.003
local terms energy: -163.584953
where:
bonds (distance) C4'-P energy: -24.956
bonds (distance) P-C4' energy: -27.693
flat angles C4'-P-C4' energy: -35.349
flat angles P-C4'-P energy: -24.304
tors. eta vs tors. theta energy: -51.283
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: 3, replica: 10
=====================================
Write number: 159
Temperature: 1.000000
Total energy: -543.459238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.459238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.576494 (E_RNA)
where:
Base-Base interactions energy: -388.205
where: short stacking energy: -154.746
Base-Backbone interact. energy: -0.013
local terms energy: -155.580018
where:
bonds (distance) C4'-P energy: -23.208
bonds (distance) P-C4' energy: -25.255
flat angles C4'-P-C4' energy: -32.319
flat angles P-C4'-P energy: -26.572
tors. eta vs tors. theta energy: -48.227
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 159
Temperature: 1.050000
Total energy: -545.039308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.039308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.536722 (E_RNA)
where:
Base-Base interactions energy: -385.141
where: short stacking energy: -153.685
Base-Backbone interact. energy: -0.001
local terms energy: -160.803616
where:
bonds (distance) C4'-P energy: -23.422
bonds (distance) P-C4' energy: -33.093
flat angles C4'-P-C4' energy: -33.054
flat angles P-C4'-P energy: -20.880
tors. eta vs tors. theta energy: -50.356
Dist. restrs. and SS energy: 0.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 159
Temperature: 1.100000
Total energy: -542.963174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.963174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.208802 (E_RNA)
where:
Base-Base interactions energy: -383.344
where: short stacking energy: -145.305
Base-Backbone interact. energy: -0.134
local terms energy: -159.731103
where:
bonds (distance) C4'-P energy: -25.247
bonds (distance) P-C4' energy: -29.512
flat angles C4'-P-C4' energy: -29.746
flat angles P-C4'-P energy: -26.425
tors. eta vs tors. theta energy: -48.801
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 159
Temperature: 1.150000
Total energy: -519.644275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.644275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.253379 (E_RNA)
where:
Base-Base interactions energy: -374.003
where: short stacking energy: -145.145
Base-Backbone interact. energy: -0.001
local terms energy: -146.249087
where:
bonds (distance) C4'-P energy: -17.992
bonds (distance) P-C4' energy: -26.632
flat angles C4'-P-C4' energy: -32.743
flat angles P-C4'-P energy: -21.434
tors. eta vs tors. theta energy: -47.447
Dist. restrs. and SS energy: 0.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 159
Temperature: 1.200000
Total energy: -521.167843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.167843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.707343 (E_RNA)
where:
Base-Base interactions energy: -372.722
where: short stacking energy: -142.933
Base-Backbone interact. energy: -0.002
local terms energy: -148.984040
where:
bonds (distance) C4'-P energy: -30.835
bonds (distance) P-C4' energy: -27.871
flat angles C4'-P-C4' energy: -22.723
flat angles P-C4'-P energy: -23.393
tors. eta vs tors. theta energy: -44.163
Dist. restrs. and SS energy: 0.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 159
Temperature: 1.250000
Total energy: -504.181051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.181051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.520933 (E_RNA)
where:
Base-Base interactions energy: -370.914
where: short stacking energy: -145.971
Base-Backbone interact. energy: -0.223
local terms energy: -133.383660
where:
bonds (distance) C4'-P energy: -21.234
bonds (distance) P-C4' energy: -20.796
flat angles C4'-P-C4' energy: -25.950
flat angles P-C4'-P energy: -19.061
tors. eta vs tors. theta energy: -46.342
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: 8
=====================================
Write number: 159
Temperature: 1.300000
Total energy: -473.803227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.803227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.944852 (E_RNA)
where:
Base-Base interactions energy: -346.683
where: short stacking energy: -132.831
Base-Backbone interact. energy: -0.410
local terms energy: -129.851921
where:
bonds (distance) C4'-P energy: -14.784
bonds (distance) P-C4' energy: -22.956
flat angles C4'-P-C4' energy: -29.472
flat angles P-C4'-P energy: -20.562
tors. eta vs tors. theta energy: -42.078
Dist. restrs. and SS energy: 3.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 159
Temperature: 1.350000
Total energy: -482.507881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.507881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.958192 (E_RNA)
where:
Base-Base interactions energy: -340.424
where: short stacking energy: -121.989
Base-Backbone interact. energy: 1.133
local terms energy: -144.075111
where:
bonds (distance) C4'-P energy: -26.680
bonds (distance) P-C4' energy: -22.804
flat angles C4'-P-C4' energy: -27.513
flat angles P-C4'-P energy: -22.080
tors. eta vs tors. theta energy: -44.998
Dist. restrs. and SS energy: 0.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 160
Temperature: 0.900000
Total energy: -554.423813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.423813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.777947 (E_RNA)
where:
Base-Base interactions energy: -401.754
where: short stacking energy: -161.971
Base-Backbone interact. energy: -0.004
local terms energy: -155.464631
where:
bonds (distance) C4'-P energy: -26.380
bonds (distance) P-C4' energy: -22.686
flat angles C4'-P-C4' energy: -32.227
flat angles P-C4'-P energy: -24.214
tors. eta vs tors. theta energy: -49.957
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.444 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 160
Temperature: 0.950000
Total energy: -543.678805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.678805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.810937 (E_RNA)
where:
Base-Base interactions energy: -390.111
where: short stacking energy: -153.337
Base-Backbone interact. energy: -0.001
local terms energy: -153.698405
where:
bonds (distance) C4'-P energy: -21.357
bonds (distance) P-C4' energy: -31.140
flat angles C4'-P-C4' energy: -34.438
flat angles P-C4'-P energy: -20.310
tors. eta vs tors. theta energy: -46.455
Dist. restrs. and SS energy: 0.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 160
Temperature: 1.000000
Total energy: -554.163907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.163907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.214524 (E_RNA)
where:
Base-Base interactions energy: -394.186
where: short stacking energy: -158.860
Base-Backbone interact. energy: -0.003
local terms energy: -160.025542
where:
bonds (distance) C4'-P energy: -23.432
bonds (distance) P-C4' energy: -33.707
flat angles C4'-P-C4' energy: -29.214
flat angles P-C4'-P energy: -24.142
tors. eta vs tors. theta energy: -49.530
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 160
Temperature: 1.050000
Total energy: -532.796102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.796102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.872918 (E_RNA)
where:
Base-Base interactions energy: -378.218
where: short stacking energy: -147.012
Base-Backbone interact. energy: -0.280
local terms energy: -156.376785
where:
bonds (distance) C4'-P energy: -26.630
bonds (distance) P-C4' energy: -29.452
flat angles C4'-P-C4' energy: -31.487
flat angles P-C4'-P energy: -24.026
tors. eta vs tors. theta energy: -44.782
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.002 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 160
Temperature: 1.100000
Total energy: -534.545718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.545718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.568706 (E_RNA)
where:
Base-Base interactions energy: -385.282
where: short stacking energy: -153.556
Base-Backbone interact. energy: 4.010
local terms energy: -153.296352
where:
bonds (distance) C4'-P energy: -23.850
bonds (distance) P-C4' energy: -29.843
flat angles C4'-P-C4' energy: -32.257
flat angles P-C4'-P energy: -19.896
tors. eta vs tors. theta energy: -47.450
Dist. restrs. and SS energy: 0.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 160
Temperature: 1.150000
Total energy: -530.419977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.419977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.552220 (E_RNA)
where:
Base-Base interactions energy: -384.520
where: short stacking energy: -153.528
Base-Backbone interact. energy: -0.013
local terms energy: -146.019125
where:
bonds (distance) C4'-P energy: -19.117
bonds (distance) P-C4' energy: -24.555
flat angles C4'-P-C4' energy: -31.342
flat angles P-C4'-P energy: -22.269
tors. eta vs tors. theta energy: -48.737
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: 7, replica: 7
=====================================
Write number: 160
Temperature: 1.200000
Total energy: -505.577718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.577718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.868222 (E_RNA)
where:
Base-Base interactions energy: -375.902
where: short stacking energy: -144.850
Base-Backbone interact. energy: -0.239
local terms energy: -130.252940
where:
bonds (distance) C4'-P energy: -11.808
bonds (distance) P-C4' energy: -26.082
flat angles C4'-P-C4' energy: -28.676
flat angles P-C4'-P energy: -22.197
tors. eta vs tors. theta energy: -41.490
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 160
Temperature: 1.250000
Total energy: -503.754175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.754175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.911737 (E_RNA)
where:
Base-Base interactions energy: -368.947
where: short stacking energy: -143.516
Base-Backbone interact. energy: -0.012
local terms energy: -134.952623
where:
bonds (distance) C4'-P energy: -18.533
bonds (distance) P-C4' energy: -24.643
flat angles C4'-P-C4' energy: -27.462
flat angles P-C4'-P energy: -21.349
tors. eta vs tors. theta energy: -42.966
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 160
Temperature: 1.300000
Total energy: -492.987108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.987108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.636583 (E_RNA)
where:
Base-Base interactions energy: -360.496
where: short stacking energy: -137.760
Base-Backbone interact. energy: 1.029
local terms energy: -134.170207
where:
bonds (distance) C4'-P energy: -19.553
bonds (distance) P-C4' energy: -25.009
flat angles C4'-P-C4' energy: -25.548
flat angles P-C4'-P energy: -18.997
tors. eta vs tors. theta energy: -45.062
Dist. restrs. and SS energy: 0.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 160
Temperature: 1.350000
Total energy: -467.417143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.417143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.595189 (E_RNA)
where:
Base-Base interactions energy: -340.362
where: short stacking energy: -127.454
Base-Backbone interact. energy: 1.079
local terms energy: -128.312906
where:
bonds (distance) C4'-P energy: -21.483
bonds (distance) P-C4' energy: -23.324
flat angles C4'-P-C4' energy: -26.240
flat angles P-C4'-P energy: -10.794
tors. eta vs tors. theta energy: -46.473
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: 1, replica: 2
=====================================
Write number: 161
Temperature: 0.900000
Total energy: -565.998125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.998125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.275277 (E_RNA)
where:
Base-Base interactions energy: -393.630
where: short stacking energy: -153.905
Base-Backbone interact. energy: -0.001
local terms energy: -172.644977
where:
bonds (distance) C4'-P energy: -29.935
bonds (distance) P-C4' energy: -33.073
flat angles C4'-P-C4' energy: -33.968
flat angles P-C4'-P energy: -26.303
tors. eta vs tors. theta energy: -49.365
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 161
Temperature: 0.950000
Total energy: -559.681247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.681247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.907925 (E_RNA)
where:
Base-Base interactions energy: -393.292
where: short stacking energy: -159.219
Base-Backbone interact. energy: -0.011
local terms energy: -166.604363
where:
bonds (distance) C4'-P energy: -29.823
bonds (distance) P-C4' energy: -31.576
flat angles C4'-P-C4' energy: -35.011
flat angles P-C4'-P energy: -21.123
tors. eta vs tors. theta energy: -49.071
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 161
Temperature: 1.000000
Total energy: -551.164754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.164754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.213330 (E_RNA)
where:
Base-Base interactions energy: -396.502
where: short stacking energy: -156.446
Base-Backbone interact. energy: -0.043
local terms energy: -154.668320
where:
bonds (distance) C4'-P energy: -22.445
bonds (distance) P-C4' energy: -29.076
flat angles C4'-P-C4' energy: -29.814
flat angles P-C4'-P energy: -24.600
tors. eta vs tors. theta energy: -48.733
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 161
Temperature: 1.050000
Total energy: -546.637497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.637497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.087201 (E_RNA)
where:
Base-Base interactions energy: -389.097
where: short stacking energy: -149.002
Base-Backbone interact. energy: -0.031
local terms energy: -160.341362
where:
bonds (distance) C4'-P energy: -27.697
bonds (distance) P-C4' energy: -26.016
flat angles C4'-P-C4' energy: -32.343
flat angles P-C4'-P energy: -24.463
tors. eta vs tors. theta energy: -49.823
Dist. restrs. and SS energy: 0.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.382 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 161
Temperature: 1.100000
Total energy: -527.652391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.652391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.981975 (E_RNA)
where:
Base-Base interactions energy: -371.921
where: short stacking energy: -140.385
Base-Backbone interact. energy: -0.216
local terms energy: -155.844914
where:
bonds (distance) C4'-P energy: -20.215
bonds (distance) P-C4' energy: -29.553
flat angles C4'-P-C4' energy: -31.968
flat angles P-C4'-P energy: -24.927
tors. eta vs tors. theta energy: -49.181
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 161
Temperature: 1.150000
Total energy: -511.405924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.405924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.113927 (E_RNA)
where:
Base-Base interactions energy: -370.581
where: short stacking energy: -141.678
Base-Backbone interact. energy: -0.055
local terms energy: -141.477443
where:
bonds (distance) C4'-P energy: -16.687
bonds (distance) P-C4' energy: -27.831
flat angles C4'-P-C4' energy: -29.860
flat angles P-C4'-P energy: -24.046
tors. eta vs tors. theta energy: -43.054
Dist. restrs. and SS energy: 0.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 161
Temperature: 1.200000
Total energy: -524.765473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.765473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.172370 (E_RNA)
where:
Base-Base interactions energy: -376.139
where: short stacking energy: -141.437
Base-Backbone interact. energy: -0.002
local terms energy: -149.916161
where:
bonds (distance) C4'-P energy: -28.794
bonds (distance) P-C4' energy: -25.025
flat angles C4'-P-C4' energy: -29.634
flat angles P-C4'-P energy: -19.612
tors. eta vs tors. theta energy: -46.851
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.884 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 161
Temperature: 1.250000
Total energy: -520.016983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.016983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.902902 (E_RNA)
where:
Base-Base interactions energy: -374.150
where: short stacking energy: -148.246
Base-Backbone interact. energy: -0.044
local terms energy: -147.488662
where:
bonds (distance) C4'-P energy: -21.801
bonds (distance) P-C4' energy: -26.917
flat angles C4'-P-C4' energy: -33.684
flat angles P-C4'-P energy: -18.171
tors. eta vs tors. theta energy: -46.916
Dist. restrs. and SS energy: 0.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.780 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 161
Temperature: 1.300000
Total energy: -504.158575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.158575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.287331 (E_RNA)
where:
Base-Base interactions energy: -357.890
where: short stacking energy: -136.456
Base-Backbone interact. energy: -0.010
local terms energy: -146.387317
where:
bonds (distance) C4'-P energy: -28.160
bonds (distance) P-C4' energy: -24.516
flat angles C4'-P-C4' energy: -28.790
flat angles P-C4'-P energy: -19.530
tors. eta vs tors. theta energy: -45.391
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 161
Temperature: 1.350000
Total energy: -466.108446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.108446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.680797 (E_RNA)
where:
Base-Base interactions energy: -338.166
where: short stacking energy: -123.453
Base-Backbone interact. energy: -0.345
local terms energy: -128.170632
where:
bonds (distance) C4'-P energy: -16.337
bonds (distance) P-C4' energy: -25.415
flat angles C4'-P-C4' energy: -29.759
flat angles P-C4'-P energy: -12.185
tors. eta vs tors. theta energy: -44.474
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: 2
=====================================
Write number: 162
Temperature: 0.900000
Total energy: -562.594581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.594581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.829277 (E_RNA)
where:
Base-Base interactions energy: -397.715
where: short stacking energy: -155.601
Base-Backbone interact. energy: -0.027
local terms energy: -166.267785
where:
bonds (distance) C4'-P energy: -29.394
bonds (distance) P-C4' energy: -27.416
flat angles C4'-P-C4' energy: -34.056
flat angles P-C4'-P energy: -25.542
tors. eta vs tors. theta energy: -49.860
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.180 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 162
Temperature: 0.950000
Total energy: -551.129819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.129819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.251395 (E_RNA)
where:
Base-Base interactions energy: -392.499
where: short stacking energy: -157.159
Base-Backbone interact. energy: -0.042
local terms energy: -158.711018
where:
bonds (distance) C4'-P energy: -33.272
bonds (distance) P-C4' energy: -26.782
flat angles C4'-P-C4' energy: -26.981
flat angles P-C4'-P energy: -26.337
tors. eta vs tors. theta energy: -45.340
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 162
Temperature: 1.000000
Total energy: -552.578099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.578099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.737249 (E_RNA)
where:
Base-Base interactions energy: -390.395
where: short stacking energy: -153.770
Base-Backbone interact. energy: -0.012
local terms energy: -162.330791
where:
bonds (distance) C4'-P energy: -24.986
bonds (distance) P-C4' energy: -33.501
flat angles C4'-P-C4' energy: -33.136
flat angles P-C4'-P energy: -23.235
tors. eta vs tors. theta energy: -47.474
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 162
Temperature: 1.050000
Total energy: -538.332124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.332124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.411270 (E_RNA)
where:
Base-Base interactions energy: -386.721
where: short stacking energy: -151.249
Base-Backbone interact. energy: -0.003
local terms energy: -152.923095
where:
bonds (distance) C4'-P energy: -24.571
bonds (distance) P-C4' energy: -25.665
flat angles C4'-P-C4' energy: -31.480
flat angles P-C4'-P energy: -22.908
tors. eta vs tors. theta energy: -48.299
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.236 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 162
Temperature: 1.100000
Total energy: -532.109296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.109296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.267561 (E_RNA)
where:
Base-Base interactions energy: -392.597
where: short stacking energy: -158.692
Base-Backbone interact. energy: -0.007
local terms energy: -139.664087
where:
bonds (distance) C4'-P energy: -15.050
bonds (distance) P-C4' energy: -22.087
flat angles C4'-P-C4' energy: -33.526
flat angles P-C4'-P energy: -21.990
tors. eta vs tors. theta energy: -47.010
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 162
Temperature: 1.150000
Total energy: -512.541434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.541434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.093624 (E_RNA)
where:
Base-Base interactions energy: -372.441
where: short stacking energy: -143.327
Base-Backbone interact. energy: -0.161
local terms energy: -141.209775
where:
bonds (distance) C4'-P energy: -24.590
bonds (distance) P-C4' energy: -31.303
flat angles C4'-P-C4' energy: -28.969
flat angles P-C4'-P energy: -14.244
tors. eta vs tors. theta energy: -42.104
Dist. restrs. and SS energy: 0.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.718 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 162
Temperature: 1.200000
Total energy: -523.741091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.741091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.950223 (E_RNA)
where:
Base-Base interactions energy: -376.575
where: short stacking energy: -146.173
Base-Backbone interact. energy: 0.012
local terms energy: -148.750657
where:
bonds (distance) C4'-P energy: -12.411
bonds (distance) P-C4' energy: -30.294
flat angles C4'-P-C4' energy: -35.155
flat angles P-C4'-P energy: -25.362
tors. eta vs tors. theta energy: -45.529
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.363 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 162
Temperature: 1.250000
Total energy: -513.155559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.155559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.331674 (E_RNA)
where:
Base-Base interactions energy: -370.477
where: short stacking energy: -138.032
Base-Backbone interact. energy: -0.005
local terms energy: -142.850456
where:
bonds (distance) C4'-P energy: -18.939
bonds (distance) P-C4' energy: -28.732
flat angles C4'-P-C4' energy: -26.275
flat angles P-C4'-P energy: -23.309
tors. eta vs tors. theta energy: -45.596
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 162
Temperature: 1.300000
Total energy: -496.921957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.921957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.373633 (E_RNA)
where:
Base-Base interactions energy: -356.292
where: short stacking energy: -141.117
Base-Backbone interact. energy: -0.025
local terms energy: -141.057066
where:
bonds (distance) C4'-P energy: -22.450
bonds (distance) P-C4' energy: -29.067
flat angles C4'-P-C4' energy: -27.176
flat angles P-C4'-P energy: -20.184
tors. eta vs tors. theta energy: -42.180
Dist. restrs. and SS energy: 0.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 162
Temperature: 1.350000
Total energy: -487.425735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.425735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.651562 (E_RNA)
where:
Base-Base interactions energy: -353.516
where: short stacking energy: -133.324
Base-Backbone interact. energy: -0.465
local terms energy: -133.671339
where:
bonds (distance) C4'-P energy: -25.349
bonds (distance) P-C4' energy: -19.344
flat angles C4'-P-C4' energy: -25.823
flat angles P-C4'-P energy: -17.707
tors. eta vs tors. theta energy: -45.447
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 163
Temperature: 0.900000
Total energy: -558.189583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.189583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.359013 (E_RNA)
where:
Base-Base interactions energy: -393.449
where: short stacking energy: -155.006
Base-Backbone interact. energy: -0.593
local terms energy: -164.316460
where:
bonds (distance) C4'-P energy: -25.319
bonds (distance) P-C4' energy: -29.987
flat angles C4'-P-C4' energy: -34.469
flat angles P-C4'-P energy: -25.600
tors. eta vs tors. theta energy: -48.942
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 163
Temperature: 0.950000
Total energy: -561.557083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.557083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.605684 (E_RNA)
where:
Base-Base interactions energy: -395.502
where: short stacking energy: -157.967
Base-Backbone interact. energy: -0.002
local terms energy: -166.101300
where:
bonds (distance) C4'-P energy: -28.524
bonds (distance) P-C4' energy: -31.726
flat angles C4'-P-C4' energy: -32.525
flat angles P-C4'-P energy: -23.184
tors. eta vs tors. theta energy: -50.143
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: 163
Temperature: 1.000000
Total energy: -555.130567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.130567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.789259 (E_RNA)
where:
Base-Base interactions energy: -391.828
where: short stacking energy: -155.569
Base-Backbone interact. energy: 0.305
local terms energy: -164.266765
where:
bonds (distance) C4'-P energy: -22.265
bonds (distance) P-C4' energy: -27.007
flat angles C4'-P-C4' energy: -35.825
flat angles P-C4'-P energy: -27.881
tors. eta vs tors. theta energy: -51.290
Dist. restrs. and SS energy: 0.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 163
Temperature: 1.050000
Total energy: -556.176301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.176301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.324905 (E_RNA)
where:
Base-Base interactions energy: -395.398
where: short stacking energy: -149.659
Base-Backbone interact. energy: -0.011
local terms energy: -160.915984
where:
bonds (distance) C4'-P energy: -31.663
bonds (distance) P-C4' energy: -27.905
flat angles C4'-P-C4' energy: -31.396
flat angles P-C4'-P energy: -23.870
tors. eta vs tors. theta energy: -46.082
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 163
Temperature: 1.100000
Total energy: -532.248696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.248696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.779566 (E_RNA)
where:
Base-Base interactions energy: -381.784
where: short stacking energy: -148.581
Base-Backbone interact. energy: -0.156
local terms energy: -150.839989
where:
bonds (distance) C4'-P energy: -22.493
bonds (distance) P-C4' energy: -30.343
flat angles C4'-P-C4' energy: -33.504
flat angles P-C4'-P energy: -21.298
tors. eta vs tors. theta energy: -43.202
Dist. restrs. and SS energy: 0.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 163
Temperature: 1.150000
Total energy: -501.299475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.299475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.995380 (E_RNA)
where:
Base-Base interactions energy: -361.119
where: short stacking energy: -142.437
Base-Backbone interact. energy: -0.649
local terms energy: -141.800836
where:
bonds (distance) C4'-P energy: -22.736
bonds (distance) P-C4' energy: -25.551
flat angles C4'-P-C4' energy: -27.898
flat angles P-C4'-P energy: -22.446
tors. eta vs tors. theta energy: -43.169
Dist. restrs. and SS energy: 0.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.573 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 163
Temperature: 1.200000
Total energy: -524.556946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.556946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.077365 (E_RNA)
where:
Base-Base interactions energy: -376.303
where: short stacking energy: -145.886
Base-Backbone interact. energy: -0.012
local terms energy: -150.005910
where:
bonds (distance) C4'-P energy: -23.336
bonds (distance) P-C4' energy: -27.350
flat angles C4'-P-C4' energy: -28.257
flat angles P-C4'-P energy: -24.035
tors. eta vs tors. theta energy: -47.028
Dist. restrs. and SS energy: 0.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.244 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 163
Temperature: 1.250000
Total energy: -518.201940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.201940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.024266 (E_RNA)
where:
Base-Base interactions energy: -374.473
where: short stacking energy: -143.648
Base-Backbone interact. energy: -0.001
local terms energy: -144.550160
where:
bonds (distance) C4'-P energy: -20.964
bonds (distance) P-C4' energy: -27.446
flat angles C4'-P-C4' energy: -29.343
flat angles P-C4'-P energy: -18.487
tors. eta vs tors. theta energy: -48.309
Dist. restrs. and SS energy: 0.822 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 163
Temperature: 1.300000
Total energy: -495.681571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.681571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.487663 (E_RNA)
where:
Base-Base interactions energy: -360.179
where: short stacking energy: -142.698
Base-Backbone interact. energy: -0.072
local terms energy: -136.236443
where:
bonds (distance) C4'-P energy: -21.989
bonds (distance) P-C4' energy: -25.195
flat angles C4'-P-C4' energy: -30.859
flat angles P-C4'-P energy: -12.834
tors. eta vs tors. theta energy: -45.360
Dist. restrs. and SS energy: 0.806 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 163
Temperature: 1.350000
Total energy: -457.237153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.237153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.787379 (E_RNA)
where:
Base-Base interactions energy: -332.964
where: short stacking energy: -127.683
Base-Backbone interact. energy: -0.239
local terms energy: -124.584665
where:
bonds (distance) C4'-P energy: -17.725
bonds (distance) P-C4' energy: -26.561
flat angles C4'-P-C4' energy: -23.327
flat angles P-C4'-P energy: -18.427
tors. eta vs tors. theta energy: -38.544
Dist. restrs. and SS energy: 0.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 164
Temperature: 0.900000
Total energy: -562.023243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.023243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.256602 (E_RNA)
where:
Base-Base interactions energy: -401.970
where: short stacking energy: -162.059
Base-Backbone interact. energy: 0.291
local terms energy: -161.773677
where:
bonds (distance) C4'-P energy: -22.293
bonds (distance) P-C4' energy: -31.195
flat angles C4'-P-C4' energy: -35.620
flat angles P-C4'-P energy: -22.240
tors. eta vs tors. theta energy: -50.426
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.196 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 164
Temperature: 0.950000
Total energy: -562.019676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.019676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.227599 (E_RNA)
where:
Base-Base interactions energy: -394.921
where: short stacking energy: -156.758
Base-Backbone interact. energy: -0.001
local terms energy: -168.207751
where:
bonds (distance) C4'-P energy: -27.780
bonds (distance) P-C4' energy: -29.202
flat angles C4'-P-C4' energy: -34.748
flat angles P-C4'-P energy: -26.974
tors. eta vs tors. theta energy: -49.504
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.902 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 164
Temperature: 1.000000
Total energy: -552.144162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.144162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.264364 (E_RNA)
where:
Base-Base interactions energy: -397.357
where: short stacking energy: -157.286
Base-Backbone interact. energy: -0.212
local terms energy: -154.695932
where:
bonds (distance) C4'-P energy: -26.875
bonds (distance) P-C4' energy: -29.717
flat angles C4'-P-C4' energy: -28.308
flat angles P-C4'-P energy: -23.603
tors. eta vs tors. theta energy: -46.193
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 164
Temperature: 1.050000
Total energy: -537.013310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.013310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.388868 (E_RNA)
where:
Base-Base interactions energy: -383.203
where: short stacking energy: -154.853
Base-Backbone interact. energy: -0.004
local terms energy: -155.174715
where:
bonds (distance) C4'-P energy: -23.632
bonds (distance) P-C4' energy: -30.343
flat angles C4'-P-C4' energy: -29.690
flat angles P-C4'-P energy: -23.924
tors. eta vs tors. theta energy: -47.586
Dist. restrs. and SS energy: 0.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.993 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 164
Temperature: 1.100000
Total energy: -531.632353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.632353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.668259 (E_RNA)
where:
Base-Base interactions energy: -383.053
where: short stacking energy: -152.709
Base-Backbone interact. energy: -0.001
local terms energy: -148.614061
where:
bonds (distance) C4'-P energy: -27.600
bonds (distance) P-C4' energy: -27.427
flat angles C4'-P-C4' energy: -29.463
flat angles P-C4'-P energy: -19.939
tors. eta vs tors. theta energy: -44.186
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: 164
Temperature: 1.150000
Total energy: -512.898567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.898567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.442354 (E_RNA)
where:
Base-Base interactions energy: -369.009
where: short stacking energy: -143.591
Base-Backbone interact. energy: -0.273
local terms energy: -144.160269
where:
bonds (distance) C4'-P energy: -23.597
bonds (distance) P-C4' energy: -26.071
flat angles C4'-P-C4' energy: -29.297
flat angles P-C4'-P energy: -24.189
tors. eta vs tors. theta energy: -41.006
Dist. restrs. and SS energy: 0.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 164
Temperature: 1.200000
Total energy: -508.147596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.147596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.492835 (E_RNA)
where:
Base-Base interactions energy: -372.104
where: short stacking energy: -144.464
Base-Backbone interact. energy: -0.233
local terms energy: -137.521088
where:
bonds (distance) C4'-P energy: -24.281
bonds (distance) P-C4' energy: -23.644
flat angles C4'-P-C4' energy: -27.108
flat angles P-C4'-P energy: -15.682
tors. eta vs tors. theta energy: -46.805
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.365 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 164
Temperature: 1.250000
Total energy: -520.098807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.098807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.188350 (E_RNA)
where:
Base-Base interactions energy: -364.266
where: short stacking energy: -137.385
Base-Backbone interact. energy: -0.060
local terms energy: -157.365905
where:
bonds (distance) C4'-P energy: -25.809
bonds (distance) P-C4' energy: -28.933
flat angles C4'-P-C4' energy: -31.242
flat angles P-C4'-P energy: -23.582
tors. eta vs tors. theta energy: -47.799
Dist. restrs. and SS energy: 0.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.504 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 164
Temperature: 1.300000
Total energy: -506.373124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.373124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.873699 (E_RNA)
where:
Base-Base interactions energy: -366.246
where: short stacking energy: -140.221
Base-Backbone interact. energy: -0.035
local terms energy: -140.593050
where:
bonds (distance) C4'-P energy: -21.893
bonds (distance) P-C4' energy: -31.999
flat angles C4'-P-C4' energy: -17.662
flat angles P-C4'-P energy: -23.453
tors. eta vs tors. theta energy: -45.586
Dist. restrs. and SS energy: 0.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 164
Temperature: 1.350000
Total energy: -491.226323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.226323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.209289 (E_RNA)
where:
Base-Base interactions energy: -350.611
where: short stacking energy: -134.504
Base-Backbone interact. energy: -0.092
local terms energy: -141.505981
where:
bonds (distance) C4'-P energy: -21.583
bonds (distance) P-C4' energy: -25.962
flat angles C4'-P-C4' energy: -27.930
flat angles P-C4'-P energy: -21.537
tors. eta vs tors. theta energy: -44.494
Dist. restrs. and SS energy: 0.983 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 165
Temperature: 0.900000
Total energy: -569.398793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.398793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.557185 (E_RNA)
where:
Base-Base interactions energy: -402.235
where: short stacking energy: -162.685
Base-Backbone interact. energy: -0.001
local terms energy: -167.321481
where:
bonds (distance) C4'-P energy: -27.597
bonds (distance) P-C4' energy: -29.913
flat angles C4'-P-C4' energy: -33.620
flat angles P-C4'-P energy: -24.372
tors. eta vs tors. theta energy: -51.820
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 165
Temperature: 0.950000
Total energy: -548.766769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.766769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.964181 (E_RNA)
where:
Base-Base interactions energy: -394.072
where: short stacking energy: -157.004
Base-Backbone interact. energy: -0.001
local terms energy: -154.890634
where:
bonds (distance) C4'-P energy: -28.185
bonds (distance) P-C4' energy: -24.983
flat angles C4'-P-C4' energy: -28.536
flat angles P-C4'-P energy: -24.896
tors. eta vs tors. theta energy: -48.292
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 165
Temperature: 1.000000
Total energy: -539.713647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.713647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.043164 (E_RNA)
where:
Base-Base interactions energy: -385.566
where: short stacking energy: -148.144
Base-Backbone interact. energy: -0.087
local terms energy: -154.390984
where:
bonds (distance) C4'-P energy: -26.093
bonds (distance) P-C4' energy: -26.623
flat angles C4'-P-C4' energy: -30.864
flat angles P-C4'-P energy: -24.352
tors. eta vs tors. theta energy: -46.458
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: 1
=====================================
Write number: 165
Temperature: 1.050000
Total energy: -537.884503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.884503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.264810 (E_RNA)
where:
Base-Base interactions energy: -379.976
where: short stacking energy: -147.593
Base-Backbone interact. energy: 0.285
local terms energy: -158.574300
where:
bonds (distance) C4'-P energy: -28.358
bonds (distance) P-C4' energy: -29.894
flat angles C4'-P-C4' energy: -33.035
flat angles P-C4'-P energy: -22.655
tors. eta vs tors. theta energy: -44.632
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 165
Temperature: 1.100000
Total energy: -539.129652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.129652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.648102 (E_RNA)
where:
Base-Base interactions energy: -390.596
where: short stacking energy: -154.434
Base-Backbone interact. energy: -0.302
local terms energy: -150.281028
where:
bonds (distance) C4'-P energy: -18.625
bonds (distance) P-C4' energy: -23.782
flat angles C4'-P-C4' energy: -34.509
flat angles P-C4'-P energy: -22.532
tors. eta vs tors. theta energy: -50.833
Dist. restrs. and SS energy: 0.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.531 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 165
Temperature: 1.150000
Total energy: -533.175777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.175777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.280687 (E_RNA)
where:
Base-Base interactions energy: -385.356
where: short stacking energy: -148.716
Base-Backbone interact. energy: -0.123
local terms energy: -147.801235
where:
bonds (distance) C4'-P energy: -28.716
bonds (distance) P-C4' energy: -17.854
flat angles C4'-P-C4' energy: -30.067
flat angles P-C4'-P energy: -25.161
tors. eta vs tors. theta energy: -46.004
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: 7, replica: 7
=====================================
Write number: 165
Temperature: 1.200000
Total energy: -503.531071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.531071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.007503 (E_RNA)
where:
Base-Base interactions energy: -366.223
where: short stacking energy: -141.387
Base-Backbone interact. energy: -0.092
local terms energy: -137.692663
where:
bonds (distance) C4'-P energy: -25.875
bonds (distance) P-C4' energy: -14.971
flat angles C4'-P-C4' energy: -33.027
flat angles P-C4'-P energy: -19.691
tors. eta vs tors. theta energy: -44.130
Dist. restrs. and SS energy: 0.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 165
Temperature: 1.250000
Total energy: -515.886509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.886509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.159995 (E_RNA)
where:
Base-Base interactions energy: -367.397
where: short stacking energy: -144.112
Base-Backbone interact. energy: -0.013
local terms energy: -148.749455
where:
bonds (distance) C4'-P energy: -25.279
bonds (distance) P-C4' energy: -27.209
flat angles C4'-P-C4' energy: -29.391
flat angles P-C4'-P energy: -18.960
tors. eta vs tors. theta energy: -47.911
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 165
Temperature: 1.300000
Total energy: -508.180560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.180560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.102541 (E_RNA)
where:
Base-Base interactions energy: -366.026
where: short stacking energy: -140.207
Base-Backbone interact. energy: -0.010
local terms energy: -143.066907
where:
bonds (distance) C4'-P energy: -25.755
bonds (distance) P-C4' energy: -15.201
flat angles C4'-P-C4' energy: -36.668
flat angles P-C4'-P energy: -18.513
tors. eta vs tors. theta energy: -46.930
Dist. restrs. and SS energy: 0.922 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 165
Temperature: 1.350000
Total energy: -478.462395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.462395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.748801 (E_RNA)
where:
Base-Base interactions energy: -354.365
where: short stacking energy: -133.821
Base-Backbone interact. energy: -0.103
local terms energy: -124.281012
where:
bonds (distance) C4'-P energy: -10.364
bonds (distance) P-C4' energy: -26.519
flat angles C4'-P-C4' energy: -25.995
flat angles P-C4'-P energy: -19.849
tors. eta vs tors. theta energy: -41.553
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 166
Temperature: 0.900000
Total energy: -575.993612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.993612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.110737 (E_RNA)
where:
Base-Base interactions energy: -411.689
where: short stacking energy: -167.885
Base-Backbone interact. energy: -0.005
local terms energy: -164.416122
where:
bonds (distance) C4'-P energy: -28.400
bonds (distance) P-C4' energy: -30.840
flat angles C4'-P-C4' energy: -30.442
flat angles P-C4'-P energy: -24.738
tors. eta vs tors. theta energy: -49.995
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 166
Temperature: 0.950000
Total energy: -551.833362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.833362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.597846 (E_RNA)
where:
Base-Base interactions energy: -392.417
where: short stacking energy: -156.058
Base-Backbone interact. energy: -0.082
local terms energy: -160.135871
where:
bonds (distance) C4'-P energy: -27.102
bonds (distance) P-C4' energy: -30.897
flat angles C4'-P-C4' energy: -28.930
flat angles P-C4'-P energy: -21.684
tors. eta vs tors. theta energy: -51.523
Dist. restrs. and SS energy: 0.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 166
Temperature: 1.000000
Total energy: -548.856775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.856775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.057692 (E_RNA)
where:
Base-Base interactions energy: -394.305
where: short stacking energy: -149.205
Base-Backbone interact. energy: -0.003
local terms energy: -154.750107
where:
bonds (distance) C4'-P energy: -27.414
bonds (distance) P-C4' energy: -23.634
flat angles C4'-P-C4' energy: -33.492
flat angles P-C4'-P energy: -23.918
tors. eta vs tors. theta energy: -46.292
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 166
Temperature: 1.050000
Total energy: -540.220457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.220457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.258805 (E_RNA)
where:
Base-Base interactions energy: -387.870
where: short stacking energy: -147.807
Base-Backbone interact. energy: -0.002
local terms energy: -152.386601
where:
bonds (distance) C4'-P energy: -20.220
bonds (distance) P-C4' energy: -32.030
flat angles C4'-P-C4' energy: -29.230
flat angles P-C4'-P energy: -23.377
tors. eta vs tors. theta energy: -47.529
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 166
Temperature: 1.100000
Total energy: -534.462334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.462334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.721963 (E_RNA)
where:
Base-Base interactions energy: -379.560
where: short stacking energy: -150.627
Base-Backbone interact. energy: -0.004
local terms energy: -155.503138
where:
bonds (distance) C4'-P energy: -30.435
bonds (distance) P-C4' energy: -22.851
flat angles C4'-P-C4' energy: -31.684
flat angles P-C4'-P energy: -21.617
tors. eta vs tors. theta energy: -48.915
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 166
Temperature: 1.150000
Total energy: -521.774105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.774105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.164021 (E_RNA)
where:
Base-Base interactions energy: -375.401
where: short stacking energy: -145.751
Base-Backbone interact. energy: -0.485
local terms energy: -146.824857
where:
bonds (distance) C4'-P energy: -27.296
bonds (distance) P-C4' energy: -26.009
flat angles C4'-P-C4' energy: -24.465
flat angles P-C4'-P energy: -22.530
tors. eta vs tors. theta energy: -46.524
Dist. restrs. and SS energy: 0.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 166
Temperature: 1.200000
Total energy: -515.211904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.211904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.758603 (E_RNA)
where:
Base-Base interactions energy: -374.208
where: short stacking energy: -146.700
Base-Backbone interact. energy: -0.006
local terms energy: -141.544394
where:
bonds (distance) C4'-P energy: -20.091
bonds (distance) P-C4' energy: -24.804
flat angles C4'-P-C4' energy: -29.329
flat angles P-C4'-P energy: -21.451
tors. eta vs tors. theta energy: -45.869
Dist. restrs. and SS energy: 0.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 166
Temperature: 1.250000
Total energy: -494.971185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.971185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.303594 (E_RNA)
where:
Base-Base interactions energy: -366.050
where: short stacking energy: -136.854
Base-Backbone interact. energy: -0.298
local terms energy: -128.959604
where:
bonds (distance) C4'-P energy: -18.563
bonds (distance) P-C4' energy: -21.271
flat angles C4'-P-C4' energy: -27.932
flat angles P-C4'-P energy: -20.676
tors. eta vs tors. theta energy: -40.518
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 166
Temperature: 1.300000
Total energy: -503.124305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.124305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.446086 (E_RNA)
where:
Base-Base interactions energy: -377.822
where: short stacking energy: -140.034
Base-Backbone interact. energy: -0.438
local terms energy: -125.185940
where:
bonds (distance) C4'-P energy: -15.098
bonds (distance) P-C4' energy: -22.931
flat angles C4'-P-C4' energy: -23.493
flat angles P-C4'-P energy: -22.471
tors. eta vs tors. theta energy: -41.194
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 166
Temperature: 1.350000
Total energy: -496.336161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.336161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.568242 (E_RNA)
where:
Base-Base interactions energy: -368.066
where: short stacking energy: -142.592
Base-Backbone interact. energy: -0.091
local terms energy: -128.410815
where:
bonds (distance) C4'-P energy: -22.454
bonds (distance) P-C4' energy: -14.975
flat angles C4'-P-C4' energy: -26.706
flat angles P-C4'-P energy: -21.123
tors. eta vs tors. theta energy: -43.153
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: 1, replica: 2
=====================================
Write number: 167
Temperature: 0.900000
Total energy: -572.222953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.222953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.314577 (E_RNA)
where:
Base-Base interactions energy: -413.153
where: short stacking energy: -161.124
Base-Backbone interact. energy: -0.021
local terms energy: -159.140873
where:
bonds (distance) C4'-P energy: -29.373
bonds (distance) P-C4' energy: -21.299
flat angles C4'-P-C4' energy: -33.236
flat angles P-C4'-P energy: -25.470
tors. eta vs tors. theta energy: -49.763
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 167
Temperature: 0.950000
Total energy: -558.960350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.960350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.267356 (E_RNA)
where:
Base-Base interactions energy: -400.391
where: short stacking energy: -161.237
Base-Backbone interact. energy: -0.031
local terms energy: -158.844880
where:
bonds (distance) C4'-P energy: -24.293
bonds (distance) P-C4' energy: -29.558
flat angles C4'-P-C4' energy: -33.451
flat angles P-C4'-P energy: -22.944
tors. eta vs tors. theta energy: -48.599
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 167
Temperature: 1.000000
Total energy: -547.286739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.286739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.398336 (E_RNA)
where:
Base-Base interactions energy: -393.176
where: short stacking energy: -151.354
Base-Backbone interact. energy: -0.004
local terms energy: -154.218000
where:
bonds (distance) C4'-P energy: -22.740
bonds (distance) P-C4' energy: -24.929
flat angles C4'-P-C4' energy: -33.064
flat angles P-C4'-P energy: -25.330
tors. eta vs tors. theta energy: -48.155
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 167
Temperature: 1.050000
Total energy: -540.456820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.456820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.973679 (E_RNA)
where:
Base-Base interactions energy: -381.183
where: short stacking energy: -148.018
Base-Backbone interact. energy: -0.047
local terms energy: -161.844930
where:
bonds (distance) C4'-P energy: -25.237
bonds (distance) P-C4' energy: -32.273
flat angles C4'-P-C4' energy: -32.509
flat angles P-C4'-P energy: -22.613
tors. eta vs tors. theta energy: -49.212
Dist. restrs. and SS energy: 0.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.101 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 167
Temperature: 1.100000
Total energy: -526.884572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.884572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.429385 (E_RNA)
where:
Base-Base interactions energy: -378.663
where: short stacking energy: -145.469
Base-Backbone interact. energy: 0.247
local terms energy: -149.013224
where:
bonds (distance) C4'-P energy: -31.522
bonds (distance) P-C4' energy: -22.624
flat angles C4'-P-C4' energy: -26.483
flat angles P-C4'-P energy: -22.025
tors. eta vs tors. theta energy: -46.360
Dist. restrs. and SS energy: 0.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 167
Temperature: 1.150000
Total energy: -532.377657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.377657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.651779 (E_RNA)
where:
Base-Base interactions energy: -376.335
where: short stacking energy: -145.981
Base-Backbone interact. energy: -0.125
local terms energy: -156.191464
where:
bonds (distance) C4'-P energy: -29.924
bonds (distance) P-C4' energy: -29.780
flat angles C4'-P-C4' energy: -27.591
flat angles P-C4'-P energy: -21.057
tors. eta vs tors. theta energy: -47.839
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 167
Temperature: 1.200000
Total energy: -515.154970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.154970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.374992 (E_RNA)
where:
Base-Base interactions energy: -369.225
where: short stacking energy: -145.520
Base-Backbone interact. energy: -0.007
local terms energy: -146.399983
where:
bonds (distance) C4'-P energy: -24.407
bonds (distance) P-C4' energy: -25.335
flat angles C4'-P-C4' energy: -31.047
flat angles P-C4'-P energy: -17.727
tors. eta vs tors. theta energy: -47.884
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 167
Temperature: 1.250000
Total energy: -511.496110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.496110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.925566 (E_RNA)
where:
Base-Base interactions energy: -373.975
where: short stacking energy: -137.512
Base-Backbone interact. energy: -0.210
local terms energy: -137.740725
where:
bonds (distance) C4'-P energy: -26.132
bonds (distance) P-C4' energy: -21.982
flat angles C4'-P-C4' energy: -25.801
flat angles P-C4'-P energy: -19.384
tors. eta vs tors. theta energy: -44.441
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 167
Temperature: 1.300000
Total energy: -505.812397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.812397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.704734 (E_RNA)
where:
Base-Base interactions energy: -371.311
where: short stacking energy: -146.816
Base-Backbone interact. energy: -0.294
local terms energy: -135.100261
where:
bonds (distance) C4'-P energy: -21.283
bonds (distance) P-C4' energy: -22.583
flat angles C4'-P-C4' energy: -22.953
flat angles P-C4'-P energy: -25.308
tors. eta vs tors. theta energy: -42.972
Dist. restrs. and SS energy: 0.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 167
Temperature: 1.350000
Total energy: -500.245493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.245493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.655313 (E_RNA)
where:
Base-Base interactions energy: -352.127
where: short stacking energy: -134.095
Base-Backbone interact. energy: -0.029
local terms energy: -148.499400
where:
bonds (distance) C4'-P energy: -29.414
bonds (distance) P-C4' energy: -24.110
flat angles C4'-P-C4' energy: -31.363
flat angles P-C4'-P energy: -21.392
tors. eta vs tors. theta energy: -42.221
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 168
Temperature: 0.900000
Total energy: -566.971821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.971821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.209025 (E_RNA)
where:
Base-Base interactions energy: -405.221
where: short stacking energy: -162.381
Base-Backbone interact. energy: -0.123
local terms energy: -161.980858
where:
bonds (distance) C4'-P energy: -28.607
bonds (distance) P-C4' energy: -25.188
flat angles C4'-P-C4' energy: -32.323
flat angles P-C4'-P energy: -26.333
tors. eta vs tors. theta energy: -49.531
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 168
Temperature: 0.950000
Total energy: -560.137648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.137648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.644460 (E_RNA)
where:
Base-Base interactions energy: -397.473
where: short stacking energy: -152.233
Base-Backbone interact. energy: 1.615
local terms energy: -164.785620
where:
bonds (distance) C4'-P energy: -27.516
bonds (distance) P-C4' energy: -30.183
flat angles C4'-P-C4' energy: -34.840
flat angles P-C4'-P energy: -24.666
tors. eta vs tors. theta energy: -47.581
Dist. restrs. and SS energy: 0.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 168
Temperature: 1.000000
Total energy: -550.546240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.546240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.708018 (E_RNA)
where:
Base-Base interactions energy: -393.875
where: short stacking energy: -153.648
Base-Backbone interact. energy: -0.005
local terms energy: -156.828172
where:
bonds (distance) C4'-P energy: -23.441
bonds (distance) P-C4' energy: -29.770
flat angles C4'-P-C4' energy: -31.663
flat angles P-C4'-P energy: -24.186
tors. eta vs tors. theta energy: -47.768
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 168
Temperature: 1.050000
Total energy: -537.750841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.750841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.069337 (E_RNA)
where:
Base-Base interactions energy: -384.991
where: short stacking energy: -152.223
Base-Backbone interact. energy: -0.003
local terms energy: -154.859069
where:
bonds (distance) C4'-P energy: -23.421
bonds (distance) P-C4' energy: -28.936
flat angles C4'-P-C4' energy: -28.876
flat angles P-C4'-P energy: -26.305
tors. eta vs tors. theta energy: -47.322
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.784 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 168
Temperature: 1.100000
Total energy: -524.010284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.010284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.263411 (E_RNA)
where:
Base-Base interactions energy: -384.777
where: short stacking energy: -147.640
Base-Backbone interact. energy: -0.054
local terms energy: -139.432383
where:
bonds (distance) C4'-P energy: -14.164
bonds (distance) P-C4' energy: -24.658
flat angles C4'-P-C4' energy: -32.559
flat angles P-C4'-P energy: -22.329
tors. eta vs tors. theta energy: -45.721
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 168
Temperature: 1.150000
Total energy: -537.400733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.400733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.906291 (E_RNA)
where:
Base-Base interactions energy: -382.777
where: short stacking energy: -156.246
Base-Backbone interact. energy: -0.002
local terms energy: -155.126731
where:
bonds (distance) C4'-P energy: -25.457
bonds (distance) P-C4' energy: -24.021
flat angles C4'-P-C4' energy: -32.051
flat angles P-C4'-P energy: -24.111
tors. eta vs tors. theta energy: -49.486
Dist. restrs. and SS energy: 0.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 168
Temperature: 1.200000
Total energy: -511.678112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.678112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.921058 (E_RNA)
where:
Base-Base interactions energy: -368.574
where: short stacking energy: -144.068
Base-Backbone interact. energy: -0.023
local terms energy: -143.717945
where:
bonds (distance) C4'-P energy: -24.336
bonds (distance) P-C4' energy: -22.206
flat angles C4'-P-C4' energy: -27.237
flat angles P-C4'-P energy: -25.593
tors. eta vs tors. theta energy: -44.346
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 168
Temperature: 1.250000
Total energy: -504.339892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.339892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.941366 (E_RNA)
where:
Base-Base interactions energy: -365.758
where: short stacking energy: -146.203
Base-Backbone interact. energy: -0.001
local terms energy: -139.182673
where:
bonds (distance) C4'-P energy: -24.346
bonds (distance) P-C4' energy: -19.686
flat angles C4'-P-C4' energy: -27.049
flat angles P-C4'-P energy: -21.969
tors. eta vs tors. theta energy: -46.134
Dist. restrs. and SS energy: 0.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 168
Temperature: 1.300000
Total energy: -490.034221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.034221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.323082 (E_RNA)
where:
Base-Base interactions energy: -355.521
where: short stacking energy: -141.001
Base-Backbone interact. energy: -0.358
local terms energy: -135.444025
where:
bonds (distance) C4'-P energy: -23.176
bonds (distance) P-C4' energy: -21.078
flat angles C4'-P-C4' energy: -27.283
flat angles P-C4'-P energy: -20.343
tors. eta vs tors. theta energy: -43.565
Dist. restrs. and SS energy: 1.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 168
Temperature: 1.350000
Total energy: -487.990125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.990125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.696114 (E_RNA)
where:
Base-Base interactions energy: -360.356
where: short stacking energy: -136.877
Base-Backbone interact. energy: -0.001
local terms energy: -128.338439
where:
bonds (distance) C4'-P energy: -24.761
bonds (distance) P-C4' energy: -18.572
flat angles C4'-P-C4' energy: -26.409
flat angles P-C4'-P energy: -14.624
tors. eta vs tors. theta energy: -43.973
Dist. restrs. and SS energy: 0.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 169
Temperature: 0.900000
Total energy: -561.835213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.835213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.180922 (E_RNA)
where:
Base-Base interactions energy: -399.790
where: short stacking energy: -161.431
Base-Backbone interact. energy: -0.239
local terms energy: -162.151710
where:
bonds (distance) C4'-P energy: -29.175
bonds (distance) P-C4' energy: -29.119
flat angles C4'-P-C4' energy: -26.774
flat angles P-C4'-P energy: -27.617
tors. eta vs tors. theta energy: -49.467
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 169
Temperature: 0.950000
Total energy: -566.529855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.529855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.552419 (E_RNA)
where:
Base-Base interactions energy: -400.884
where: short stacking energy: -159.936
Base-Backbone interact. energy: -0.032
local terms energy: -165.636641
where:
bonds (distance) C4'-P energy: -26.695
bonds (distance) P-C4' energy: -35.613
flat angles C4'-P-C4' energy: -31.468
flat angles P-C4'-P energy: -22.988
tors. eta vs tors. theta energy: -48.873
Dist. restrs. and SS energy: 0.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 169
Temperature: 1.000000
Total energy: -553.135691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.135691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.161033 (E_RNA)
where:
Base-Base interactions energy: -406.427
where: short stacking energy: -162.109
Base-Backbone interact. energy: -0.001
local terms energy: -146.733535
where:
bonds (distance) C4'-P energy: -20.855
bonds (distance) P-C4' energy: -19.477
flat angles C4'-P-C4' energy: -35.002
flat angles P-C4'-P energy: -24.885
tors. eta vs tors. theta energy: -46.515
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: 4, replica: 6
=====================================
Write number: 169
Temperature: 1.050000
Total energy: -543.076984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.076984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.425953 (E_RNA)
where:
Base-Base interactions energy: -397.271
where: short stacking energy: -157.959
Base-Backbone interact. energy: 0.570
local terms energy: -146.724296
where:
bonds (distance) C4'-P energy: -24.890
bonds (distance) P-C4' energy: -23.425
flat angles C4'-P-C4' energy: -33.037
flat angles P-C4'-P energy: -17.287
tors. eta vs tors. theta energy: -48.085
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: 4
=====================================
Write number: 169
Temperature: 1.100000
Total energy: -523.906003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.906003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.185236 (E_RNA)
where:
Base-Base interactions energy: -380.439
where: short stacking energy: -148.359
Base-Backbone interact. energy: -0.052
local terms energy: -143.801801
where:
bonds (distance) C4'-P energy: -22.684
bonds (distance) P-C4' energy: -31.426
flat angles C4'-P-C4' energy: -28.265
flat angles P-C4'-P energy: -18.459
tors. eta vs tors. theta energy: -42.969
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 169
Temperature: 1.150000
Total energy: -527.780036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.780036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.169727 (E_RNA)
where:
Base-Base interactions energy: -377.682
where: short stacking energy: -148.511
Base-Backbone interact. energy: -0.051
local terms energy: -150.436311
where:
bonds (distance) C4'-P energy: -21.356
bonds (distance) P-C4' energy: -26.563
flat angles C4'-P-C4' energy: -32.539
flat angles P-C4'-P energy: -22.529
tors. eta vs tors. theta energy: -47.449
Dist. restrs. and SS energy: 0.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 169
Temperature: 1.200000
Total energy: -515.785201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.785201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.944711 (E_RNA)
where:
Base-Base interactions energy: -376.740
where: short stacking energy: -149.526
Base-Backbone interact. energy: -0.027
local terms energy: -139.177411
where:
bonds (distance) C4'-P energy: -20.259
bonds (distance) P-C4' energy: -23.920
flat angles C4'-P-C4' energy: -28.694
flat angles P-C4'-P energy: -19.232
tors. eta vs tors. theta energy: -47.073
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 169
Temperature: 1.250000
Total energy: -503.673702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.673702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.886512 (E_RNA)
where:
Base-Base interactions energy: -362.493
where: short stacking energy: -138.294
Base-Backbone interact. energy: -0.056
local terms energy: -143.683254
where:
bonds (distance) C4'-P energy: -29.794
bonds (distance) P-C4' energy: -23.351
flat angles C4'-P-C4' energy: -27.027
flat angles P-C4'-P energy: -19.902
tors. eta vs tors. theta energy: -43.609
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.345 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 169
Temperature: 1.300000
Total energy: -485.785422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.785422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.942720 (E_RNA)
where:
Base-Base interactions energy: -364.383
where: short stacking energy: -136.838
Base-Backbone interact. energy: 0.255
local terms energy: -121.814811
where:
bonds (distance) C4'-P energy: -22.373
bonds (distance) P-C4' energy: -20.514
flat angles C4'-P-C4' energy: -21.289
flat angles P-C4'-P energy: -14.599
tors. eta vs tors. theta energy: -43.040
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 169
Temperature: 1.350000
Total energy: -491.246216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.246216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.898471 (E_RNA)
where:
Base-Base interactions energy: -348.909
where: short stacking energy: -136.224
Base-Backbone interact. energy: -0.045
local terms energy: -142.944119
where:
bonds (distance) C4'-P energy: -27.026
bonds (distance) P-C4' energy: -21.776
flat angles C4'-P-C4' energy: -30.531
flat angles P-C4'-P energy: -20.057
tors. eta vs tors. theta energy: -43.555
Dist. restrs. and SS energy: 0.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 170
Temperature: 0.900000
Total energy: -558.990789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.990789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.246323 (E_RNA)
where:
Base-Base interactions energy: -393.345
where: short stacking energy: -152.704
Base-Backbone interact. energy: -0.002
local terms energy: -167.824917
where:
bonds (distance) C4'-P energy: -31.667
bonds (distance) P-C4' energy: -28.210
flat angles C4'-P-C4' energy: -33.038
flat angles P-C4'-P energy: -22.143
tors. eta vs tors. theta energy: -52.768
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.926 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 170
Temperature: 0.950000
Total energy: -551.859507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.859507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.218908 (E_RNA)
where:
Base-Base interactions energy: -400.882
where: short stacking energy: -157.604
Base-Backbone interact. energy: -0.019
local terms energy: -152.437122
where:
bonds (distance) C4'-P energy: -22.141
bonds (distance) P-C4' energy: -28.037
flat angles C4'-P-C4' energy: -31.325
flat angles P-C4'-P energy: -22.585
tors. eta vs tors. theta energy: -48.349
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.120 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 170
Temperature: 1.000000
Total energy: -548.718666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.718666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.597274 (E_RNA)
where:
Base-Base interactions energy: -393.343
where: short stacking energy: -154.342
Base-Backbone interact. energy: -0.017
local terms energy: -157.867224
where:
bonds (distance) C4'-P energy: -29.477
bonds (distance) P-C4' energy: -24.290
flat angles C4'-P-C4' energy: -30.902
flat angles P-C4'-P energy: -23.007
tors. eta vs tors. theta energy: -50.192
Dist. restrs. and SS energy: 0.879 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.630 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 170
Temperature: 1.050000
Total energy: -540.981860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.981860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.411540 (E_RNA)
where:
Base-Base interactions energy: -389.336
where: short stacking energy: -147.558
Base-Backbone interact. energy: -0.003
local terms energy: -152.375419
where:
bonds (distance) C4'-P energy: -24.818
bonds (distance) P-C4' energy: -25.800
flat angles C4'-P-C4' energy: -35.656
flat angles P-C4'-P energy: -18.876
tors. eta vs tors. theta energy: -47.225
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 170
Temperature: 1.100000
Total energy: -543.192341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.192341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.461488 (E_RNA)
where:
Base-Base interactions energy: -390.982
where: short stacking energy: -156.692
Base-Backbone interact. energy: -0.002
local terms energy: -152.478431
where:
bonds (distance) C4'-P energy: -23.825
bonds (distance) P-C4' energy: -25.884
flat angles C4'-P-C4' energy: -32.942
flat angles P-C4'-P energy: -20.209
tors. eta vs tors. theta energy: -49.619
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 170
Temperature: 1.150000
Total energy: -537.339337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.339337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.152355 (E_RNA)
where:
Base-Base interactions energy: -390.405
where: short stacking energy: -146.553
Base-Backbone interact. energy: -0.676
local terms energy: -147.070658
where:
bonds (distance) C4'-P energy: -22.355
bonds (distance) P-C4' energy: -27.499
flat angles C4'-P-C4' energy: -30.473
flat angles P-C4'-P energy: -20.605
tors. eta vs tors. theta energy: -46.138
Dist. restrs. and SS energy: 0.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 170
Temperature: 1.200000
Total energy: -512.146043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.146043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.502527 (E_RNA)
where:
Base-Base interactions energy: -372.397
where: short stacking energy: -155.579
Base-Backbone interact. energy: -0.916
local terms energy: -139.189557
where:
bonds (distance) C4'-P energy: -24.276
bonds (distance) P-C4' energy: -22.104
flat angles C4'-P-C4' energy: -24.646
flat angles P-C4'-P energy: -21.757
tors. eta vs tors. theta energy: -46.406
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 170
Temperature: 1.250000
Total energy: -511.564736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.564736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.654358 (E_RNA)
where:
Base-Base interactions energy: -368.327
where: short stacking energy: -143.907
Base-Backbone interact. energy: 0.245
local terms energy: -144.082672
where:
bonds (distance) C4'-P energy: -27.056
bonds (distance) P-C4' energy: -23.686
flat angles C4'-P-C4' energy: -30.266
flat angles P-C4'-P energy: -18.079
tors. eta vs tors. theta energy: -44.995
Dist. restrs. and SS energy: 0.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 170
Temperature: 1.300000
Total energy: -506.617022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.617022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.751427 (E_RNA)
where:
Base-Base interactions energy: -368.086
where: short stacking energy: -139.262
Base-Backbone interact. energy: -0.080
local terms energy: -138.585521
where:
bonds (distance) C4'-P energy: -16.894
bonds (distance) P-C4' energy: -25.131
flat angles C4'-P-C4' energy: -30.905
flat angles P-C4'-P energy: -20.215
tors. eta vs tors. theta energy: -45.440
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: 170
Temperature: 1.350000
Total energy: -485.746025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.746025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.203651 (E_RNA)
where:
Base-Base interactions energy: -360.799
where: short stacking energy: -134.130
Base-Backbone interact. energy: -0.126
local terms energy: -125.278778
where:
bonds (distance) C4'-P energy: -13.457
bonds (distance) P-C4' energy: -23.092
flat angles C4'-P-C4' energy: -29.233
flat angles P-C4'-P energy: -17.805
tors. eta vs tors. theta energy: -41.691
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 171
Temperature: 0.900000
Total energy: -571.084405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.084405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.618558 (E_RNA)
where:
Base-Base interactions energy: -412.523
where: short stacking energy: -160.364
Base-Backbone interact. energy: -0.032
local terms energy: -159.726852
where:
bonds (distance) C4'-P energy: -30.909
bonds (distance) P-C4' energy: -29.489
flat angles C4'-P-C4' energy: -28.093
flat angles P-C4'-P energy: -18.360
tors. eta vs tors. theta energy: -52.876
Dist. restrs. and SS energy: 0.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 171
Temperature: 0.950000
Total energy: -554.160198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.160198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.505182 (E_RNA)
where:
Base-Base interactions energy: -391.718
where: short stacking energy: -157.370
Base-Backbone interact. energy: -0.002
local terms energy: -162.785155
where:
bonds (distance) C4'-P energy: -23.108
bonds (distance) P-C4' energy: -28.016
flat angles C4'-P-C4' energy: -34.593
flat angles P-C4'-P energy: -26.365
tors. eta vs tors. theta energy: -50.703
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 171
Temperature: 1.000000
Total energy: -557.404310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.404310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.606200 (E_RNA)
where:
Base-Base interactions energy: -397.645
where: short stacking energy: -151.585
Base-Backbone interact. energy: -0.006
local terms energy: -159.955521
where:
bonds (distance) C4'-P energy: -27.468
bonds (distance) P-C4' energy: -26.316
flat angles C4'-P-C4' energy: -32.649
flat angles P-C4'-P energy: -24.432
tors. eta vs tors. theta energy: -49.090
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 171
Temperature: 1.050000
Total energy: -543.388862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.388862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.801647 (E_RNA)
where:
Base-Base interactions energy: -394.098
where: short stacking energy: -148.736
Base-Backbone interact. energy: -0.213
local terms energy: -149.581825
where:
bonds (distance) C4'-P energy: -26.416
bonds (distance) P-C4' energy: -29.650
flat angles C4'-P-C4' energy: -29.315
flat angles P-C4'-P energy: -21.048
tors. eta vs tors. theta energy: -43.153
Dist. restrs. and SS energy: 0.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 171
Temperature: 1.100000
Total energy: -545.308742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.308742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.685218 (E_RNA)
where:
Base-Base interactions energy: -393.626
where: short stacking energy: -160.619
Base-Backbone interact. energy: 0.054
local terms energy: -152.113158
where:
bonds (distance) C4'-P energy: -23.092
bonds (distance) P-C4' energy: -27.716
flat angles C4'-P-C4' energy: -30.252
flat angles P-C4'-P energy: -19.444
tors. eta vs tors. theta energy: -51.610
Dist. restrs. and SS energy: 0.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 171
Temperature: 1.150000
Total energy: -531.334825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.334825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.469375 (E_RNA)
where:
Base-Base interactions energy: -382.900
where: short stacking energy: -145.144
Base-Backbone interact. energy: -0.295
local terms energy: -148.274408
where:
bonds (distance) C4'-P energy: -23.971
bonds (distance) P-C4' energy: -24.447
flat angles C4'-P-C4' energy: -29.222
flat angles P-C4'-P energy: -20.279
tors. eta vs tors. theta energy: -50.356
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 171
Temperature: 1.200000
Total energy: -517.488042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.488042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.238931 (E_RNA)
where:
Base-Base interactions energy: -379.455
where: short stacking energy: -147.275
Base-Backbone interact. energy: -0.006
local terms energy: -138.778113
where:
bonds (distance) C4'-P energy: -31.538
bonds (distance) P-C4' energy: -14.009
flat angles C4'-P-C4' energy: -28.907
flat angles P-C4'-P energy: -19.966
tors. eta vs tors. theta energy: -44.358
Dist. restrs. and SS energy: 0.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 171
Temperature: 1.250000
Total energy: -495.476997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.476997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.414696 (E_RNA)
where:
Base-Base interactions energy: -355.574
where: short stacking energy: -135.224
Base-Backbone interact. energy: -0.005
local terms energy: -140.836093
where:
bonds (distance) C4'-P energy: -23.361
bonds (distance) P-C4' energy: -27.304
flat angles C4'-P-C4' energy: -29.445
flat angles P-C4'-P energy: -20.824
tors. eta vs tors. theta energy: -39.902
Dist. restrs. and SS energy: 0.938 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 171
Temperature: 1.300000
Total energy: -487.229775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.229775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.589901 (E_RNA)
where:
Base-Base interactions energy: -349.555
where: short stacking energy: -134.515
Base-Backbone interact. energy: -0.086
local terms energy: -138.948945
where:
bonds (distance) C4'-P energy: -23.491
bonds (distance) P-C4' energy: -26.359
flat angles C4'-P-C4' energy: -27.142
flat angles P-C4'-P energy: -20.225
tors. eta vs tors. theta energy: -41.732
Dist. restrs. and SS energy: 1.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 171
Temperature: 1.350000
Total energy: -478.477776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.477776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.099670 (E_RNA)
where:
Base-Base interactions energy: -353.101
where: short stacking energy: -135.225
Base-Backbone interact. energy: -0.344
local terms energy: -125.655281
where:
bonds (distance) C4'-P energy: -15.332
bonds (distance) P-C4' energy: -23.290
flat angles C4'-P-C4' energy: -28.160
flat angles P-C4'-P energy: -17.241
tors. eta vs tors. theta energy: -41.633
Dist. restrs. and SS energy: 0.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 172
Temperature: 0.900000
Total energy: -559.546081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.546081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.577491 (E_RNA)
where:
Base-Base interactions energy: -400.522
where: short stacking energy: -158.414
Base-Backbone interact. energy: -0.002
local terms energy: -159.053911
where:
bonds (distance) C4'-P energy: -26.756
bonds (distance) P-C4' energy: -30.916
flat angles C4'-P-C4' energy: -30.128
flat angles P-C4'-P energy: -21.923
tors. eta vs tors. theta energy: -49.331
Dist. restrs. and SS energy: 0.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 172
Temperature: 0.950000
Total energy: -565.401408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.401408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.722891 (E_RNA)
where:
Base-Base interactions energy: -402.441
where: short stacking energy: -162.869
Base-Backbone interact. energy: 0.865
local terms energy: -165.459379
where:
bonds (distance) C4'-P energy: -26.153
bonds (distance) P-C4' energy: -29.584
flat angles C4'-P-C4' energy: -34.478
flat angles P-C4'-P energy: -26.657
tors. eta vs tors. theta energy: -48.587
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.312 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 172
Temperature: 1.000000
Total energy: -550.475072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.475072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.546309 (E_RNA)
where:
Base-Base interactions energy: -390.208
where: short stacking energy: -156.109
Base-Backbone interact. energy: -0.000
local terms energy: -160.337505
where:
bonds (distance) C4'-P energy: -31.815
bonds (distance) P-C4' energy: -26.586
flat angles C4'-P-C4' energy: -29.658
flat angles P-C4'-P energy: -21.651
tors. eta vs tors. theta energy: -50.628
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 172
Temperature: 1.050000
Total energy: -542.242250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.242250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.458346 (E_RNA)
where:
Base-Base interactions energy: -391.908
where: short stacking energy: -156.507
Base-Backbone interact. energy: -0.006
local terms energy: -150.543878
where:
bonds (distance) C4'-P energy: -28.136
bonds (distance) P-C4' energy: -23.081
flat angles C4'-P-C4' energy: -29.852
flat angles P-C4'-P energy: -24.129
tors. eta vs tors. theta energy: -45.345
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 172
Temperature: 1.100000
Total energy: -537.989626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.989626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.196184 (E_RNA)
where:
Base-Base interactions energy: -385.442
where: short stacking energy: -152.168
Base-Backbone interact. energy: -0.162
local terms energy: -152.592621
where:
bonds (distance) C4'-P energy: -29.375
bonds (distance) P-C4' energy: -28.310
flat angles C4'-P-C4' energy: -28.920
flat angles P-C4'-P energy: -21.280
tors. eta vs tors. theta energy: -44.708
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 172
Temperature: 1.150000
Total energy: -519.017275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.017275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.219843 (E_RNA)
where:
Base-Base interactions energy: -370.972
where: short stacking energy: -145.402
Base-Backbone interact. energy: -0.189
local terms energy: -148.059325
where:
bonds (distance) C4'-P energy: -21.759
bonds (distance) P-C4' energy: -25.504
flat angles C4'-P-C4' energy: -32.949
flat angles P-C4'-P energy: -22.746
tors. eta vs tors. theta energy: -45.102
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 172
Temperature: 1.200000
Total energy: -507.563301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.563301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.271196 (E_RNA)
where:
Base-Base interactions energy: -369.578
where: short stacking energy: -146.634
Base-Backbone interact. energy: -0.786
local terms energy: -137.906577
where:
bonds (distance) C4'-P energy: -21.861
bonds (distance) P-C4' energy: -27.041
flat angles C4'-P-C4' energy: -31.086
flat angles P-C4'-P energy: -15.862
tors. eta vs tors. theta energy: -42.057
Dist. restrs. and SS energy: 0.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 172
Temperature: 1.250000
Total energy: -512.195098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.195098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.983124 (E_RNA)
where:
Base-Base interactions energy: -374.324
where: short stacking energy: -146.521
Base-Backbone interact. energy: -0.001
local terms energy: -138.657914
where:
bonds (distance) C4'-P energy: -27.574
bonds (distance) P-C4' energy: -10.354
flat angles C4'-P-C4' energy: -31.149
flat angles P-C4'-P energy: -22.786
tors. eta vs tors. theta energy: -46.795
Dist. restrs. and SS energy: 0.788 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 172
Temperature: 1.300000
Total energy: -506.725864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.725864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.164956 (E_RNA)
where:
Base-Base interactions energy: -376.167
where: short stacking energy: -140.074
Base-Backbone interact. energy: -0.177
local terms energy: -130.821735
where:
bonds (distance) C4'-P energy: -18.317
bonds (distance) P-C4' energy: -24.509
flat angles C4'-P-C4' energy: -26.788
flat angles P-C4'-P energy: -19.216
tors. eta vs tors. theta energy: -41.991
Dist. restrs. and SS energy: 0.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 172
Temperature: 1.350000
Total energy: -473.908123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.908123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.822939 (E_RNA)
where:
Base-Base interactions energy: -342.402
where: short stacking energy: -135.470
Base-Backbone interact. energy: -0.073
local terms energy: -132.489095
where:
bonds (distance) C4'-P energy: -21.253
bonds (distance) P-C4' energy: -30.257
flat angles C4'-P-C4' energy: -24.506
flat angles P-C4'-P energy: -14.085
tors. eta vs tors. theta energy: -42.387
Dist. restrs. and SS energy: 0.915 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 173
Temperature: 0.900000
Total energy: -572.723867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.723867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.833688 (E_RNA)
where:
Base-Base interactions energy: -407.958
where: short stacking energy: -162.718
Base-Backbone interact. energy: -0.144
local terms energy: -164.731443
where:
bonds (distance) C4'-P energy: -24.541
bonds (distance) P-C4' energy: -28.500
flat angles C4'-P-C4' energy: -34.591
flat angles P-C4'-P energy: -26.391
tors. eta vs tors. theta energy: -50.708
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 173
Temperature: 0.950000
Total energy: -558.731324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.731324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.010898 (E_RNA)
where:
Base-Base interactions energy: -394.333
where: short stacking energy: -158.486
Base-Backbone interact. energy: -0.164
local terms energy: -164.513392
where:
bonds (distance) C4'-P energy: -33.860
bonds (distance) P-C4' energy: -26.191
flat angles C4'-P-C4' energy: -32.813
flat angles P-C4'-P energy: -20.130
tors. eta vs tors. theta energy: -51.519
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 173
Temperature: 1.000000
Total energy: -547.715508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.715508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.014603 (E_RNA)
where:
Base-Base interactions energy: -392.747
where: short stacking energy: -153.210
Base-Backbone interact. energy: -0.007
local terms energy: -155.260997
where:
bonds (distance) C4'-P energy: -30.257
bonds (distance) P-C4' energy: -22.402
flat angles C4'-P-C4' energy: -32.193
flat angles P-C4'-P energy: -22.093
tors. eta vs tors. theta energy: -48.316
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 173
Temperature: 1.050000
Total energy: -542.288180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.288180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.485457 (E_RNA)
where:
Base-Base interactions energy: -387.582
where: short stacking energy: -154.245
Base-Backbone interact. energy: -0.003
local terms energy: -154.901290
where:
bonds (distance) C4'-P energy: -24.413
bonds (distance) P-C4' energy: -27.345
flat angles C4'-P-C4' energy: -31.487
flat angles P-C4'-P energy: -25.337
tors. eta vs tors. theta energy: -46.319
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 173
Temperature: 1.100000
Total energy: -535.598442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.598442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.966417 (E_RNA)
where:
Base-Base interactions energy: -375.567
where: short stacking energy: -149.058
Base-Backbone interact. energy: -0.017
local terms energy: -160.382122
where:
bonds (distance) C4'-P energy: -26.710
bonds (distance) P-C4' energy: -29.973
flat angles C4'-P-C4' energy: -32.369
flat angles P-C4'-P energy: -20.301
tors. eta vs tors. theta energy: -51.029
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 173
Temperature: 1.150000
Total energy: -516.724745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.724745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.843607 (E_RNA)
where:
Base-Base interactions energy: -377.098
where: short stacking energy: -141.936
Base-Backbone interact. energy: -0.162
local terms energy: -139.584388
where:
bonds (distance) C4'-P energy: -26.028
bonds (distance) P-C4' energy: -21.768
flat angles C4'-P-C4' energy: -30.751
flat angles P-C4'-P energy: -16.772
tors. eta vs tors. theta energy: -44.266
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 173
Temperature: 1.200000
Total energy: -526.392528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.392528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.054750 (E_RNA)
where:
Base-Base interactions energy: -378.791
where: short stacking energy: -146.319
Base-Backbone interact. energy: -0.003
local terms energy: -148.456344
where:
bonds (distance) C4'-P energy: -22.935
bonds (distance) P-C4' energy: -28.404
flat angles C4'-P-C4' energy: -26.268
flat angles P-C4'-P energy: -24.602
tors. eta vs tors. theta energy: -46.248
Dist. restrs. and SS energy: 0.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 173
Temperature: 1.250000
Total energy: -501.119135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.119135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.030171 (E_RNA)
where:
Base-Base interactions energy: -362.529
where: short stacking energy: -143.195
Base-Backbone interact. energy: -0.015
local terms energy: -139.486605
where:
bonds (distance) C4'-P energy: -21.332
bonds (distance) P-C4' energy: -23.059
flat angles C4'-P-C4' energy: -24.901
flat angles P-C4'-P energy: -22.362
tors. eta vs tors. theta energy: -47.832
Dist. restrs. and SS energy: 0.911 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 173
Temperature: 1.300000
Total energy: -505.006483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.006483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.922318 (E_RNA)
where:
Base-Base interactions energy: -368.146
where: short stacking energy: -144.807
Base-Backbone interact. energy: -0.331
local terms energy: -137.834579
where:
bonds (distance) C4'-P energy: -20.340
bonds (distance) P-C4' energy: -25.201
flat angles C4'-P-C4' energy: -28.554
flat angles P-C4'-P energy: -18.854
tors. eta vs tors. theta energy: -44.885
Dist. restrs. and SS energy: 0.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 173
Temperature: 1.350000
Total energy: -453.153925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.153925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.164750 (E_RNA)
where:
Base-Base interactions energy: -331.847
where: short stacking energy: -130.344
Base-Backbone interact. energy: -0.046
local terms energy: -123.271671
where:
bonds (distance) C4'-P energy: -13.479
bonds (distance) P-C4' energy: -24.051
flat angles C4'-P-C4' energy: -30.762
flat angles P-C4'-P energy: -13.239
tors. eta vs tors. theta energy: -41.740
Dist. restrs. and SS energy: 2.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 174
Temperature: 0.900000
Total energy: -570.147658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.147658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.493949 (E_RNA)
where:
Base-Base interactions energy: -404.938
where: short stacking energy: -165.577
Base-Backbone interact. energy: -0.010
local terms energy: -165.911632
where:
bonds (distance) C4'-P energy: -27.639
bonds (distance) P-C4' energy: -23.934
flat angles C4'-P-C4' energy: -35.944
flat angles P-C4'-P energy: -27.481
tors. eta vs tors. theta energy: -50.914
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 174
Temperature: 0.950000
Total energy: -568.523943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.523943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.639838 (E_RNA)
where:
Base-Base interactions energy: -397.667
where: short stacking energy: -159.556
Base-Backbone interact. energy: -0.001
local terms energy: -170.972157
where:
bonds (distance) C4'-P energy: -30.395
bonds (distance) P-C4' energy: -30.956
flat angles C4'-P-C4' energy: -32.997
flat angles P-C4'-P energy: -25.183
tors. eta vs tors. theta energy: -51.442
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: 2
=====================================
Write number: 174
Temperature: 1.000000
Total energy: -542.654214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.654214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.965709 (E_RNA)
where:
Base-Base interactions energy: -386.456
where: short stacking energy: -151.099
Base-Backbone interact. energy: -0.004
local terms energy: -156.506136
where:
bonds (distance) C4'-P energy: -31.813
bonds (distance) P-C4' energy: -20.988
flat angles C4'-P-C4' energy: -32.475
flat angles P-C4'-P energy: -25.974
tors. eta vs tors. theta energy: -45.257
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 174
Temperature: 1.050000
Total energy: -534.604369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.604369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.782481 (E_RNA)
where:
Base-Base interactions energy: -384.111
where: short stacking energy: -147.947
Base-Backbone interact. energy: -0.214
local terms energy: -150.457326
where:
bonds (distance) C4'-P energy: -30.184
bonds (distance) P-C4' energy: -19.401
flat angles C4'-P-C4' energy: -32.744
flat angles P-C4'-P energy: -25.311
tors. eta vs tors. theta energy: -42.818
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 174
Temperature: 1.100000
Total energy: -538.913003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.913003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.161531 (E_RNA)
where:
Base-Base interactions energy: -384.538
where: short stacking energy: -153.307
Base-Backbone interact. energy: -0.015
local terms energy: -155.762680
where:
bonds (distance) C4'-P energy: -30.473
bonds (distance) P-C4' energy: -27.471
flat angles C4'-P-C4' energy: -24.388
flat angles P-C4'-P energy: -25.308
tors. eta vs tors. theta energy: -48.123
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.155 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 174
Temperature: 1.150000
Total energy: -517.199073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.199073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.454149 (E_RNA)
where:
Base-Base interactions energy: -370.424
where: short stacking energy: -142.328
Base-Backbone interact. energy: -0.064
local terms energy: -146.966293
where:
bonds (distance) C4'-P energy: -27.519
bonds (distance) P-C4' energy: -21.839
flat angles C4'-P-C4' energy: -30.798
flat angles P-C4'-P energy: -20.848
tors. eta vs tors. theta energy: -45.962
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 174
Temperature: 1.200000
Total energy: -520.685808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.685808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.248904 (E_RNA)
where:
Base-Base interactions energy: -373.592
where: short stacking energy: -139.429
Base-Backbone interact. energy: -0.131
local terms energy: -147.525526
where:
bonds (distance) C4'-P energy: -20.029
bonds (distance) P-C4' energy: -29.405
flat angles C4'-P-C4' energy: -30.459
flat angles P-C4'-P energy: -22.099
tors. eta vs tors. theta energy: -45.533
Dist. restrs. and SS energy: 0.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 174
Temperature: 1.250000
Total energy: -501.749953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.749953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.543050 (E_RNA)
where:
Base-Base interactions energy: -369.276
where: short stacking energy: -149.403
Base-Backbone interact. energy: -0.002
local terms energy: -133.264997
where:
bonds (distance) C4'-P energy: -20.688
bonds (distance) P-C4' energy: -21.063
flat angles C4'-P-C4' energy: -27.019
flat angles P-C4'-P energy: -19.204
tors. eta vs tors. theta energy: -45.291
Dist. restrs. and SS energy: 0.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 174
Temperature: 1.300000
Total energy: -502.055550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.055550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.351193 (E_RNA)
where:
Base-Base interactions energy: -365.980
where: short stacking energy: -137.705
Base-Backbone interact. energy: -0.006
local terms energy: -137.050975
where:
bonds (distance) C4'-P energy: -18.654
bonds (distance) P-C4' energy: -25.455
flat angles C4'-P-C4' energy: -28.850
flat angles P-C4'-P energy: -18.825
tors. eta vs tors. theta energy: -45.267
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 174
Temperature: 1.350000
Total energy: -461.586567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.586567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.898847 (E_RNA)
where:
Base-Base interactions energy: -345.506
where: short stacking energy: -131.511
Base-Backbone interact. energy: -0.016
local terms energy: -116.376680
where:
bonds (distance) C4'-P energy: -20.963
bonds (distance) P-C4' energy: -16.229
flat angles C4'-P-C4' energy: -24.334
flat angles P-C4'-P energy: -18.066
tors. eta vs tors. theta energy: -36.784
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 175
Temperature: 0.900000
Total energy: -561.126880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.126880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.329811 (E_RNA)
where:
Base-Base interactions energy: -393.836
where: short stacking energy: -155.634
Base-Backbone interact. energy: -0.016
local terms energy: -167.794986
where:
bonds (distance) C4'-P energy: -30.823
bonds (distance) P-C4' energy: -29.811
flat angles C4'-P-C4' energy: -33.404
flat angles P-C4'-P energy: -24.637
tors. eta vs tors. theta energy: -49.119
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 175
Temperature: 0.950000
Total energy: -558.170465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.170465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.929327 (E_RNA)
where:
Base-Base interactions energy: -387.266
where: short stacking energy: -162.727
Base-Backbone interact. energy: -0.001
local terms energy: -171.715965
where:
bonds (distance) C4'-P energy: -32.067
bonds (distance) P-C4' energy: -30.233
flat angles C4'-P-C4' energy: -34.346
flat angles P-C4'-P energy: -24.940
tors. eta vs tors. theta energy: -50.130
Dist. restrs. and SS energy: 0.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 175
Temperature: 1.000000
Total energy: -554.185997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.185997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.336511 (E_RNA)
where:
Base-Base interactions energy: -384.305
where: short stacking energy: -152.289
Base-Backbone interact. energy: -0.280
local terms energy: -169.751456
where:
bonds (distance) C4'-P energy: -28.671
bonds (distance) P-C4' energy: -29.757
flat angles C4'-P-C4' energy: -32.828
flat angles P-C4'-P energy: -29.390
tors. eta vs tors. theta energy: -49.105
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: 4, replica: 3
=====================================
Write number: 175
Temperature: 1.050000
Total energy: -541.458420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.458420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.671271 (E_RNA)
where:
Base-Base interactions energy: -392.178
where: short stacking energy: -160.304
Base-Backbone interact. energy: -0.008
local terms energy: -149.484726
where:
bonds (distance) C4'-P energy: -23.158
bonds (distance) P-C4' energy: -26.388
flat angles C4'-P-C4' energy: -30.690
flat angles P-C4'-P energy: -21.828
tors. eta vs tors. theta energy: -47.420
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 175
Temperature: 1.100000
Total energy: -534.532523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.532523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.882645 (E_RNA)
where:
Base-Base interactions energy: -373.484
where: short stacking energy: -141.039
Base-Backbone interact. energy: -0.021
local terms energy: -161.377702
where:
bonds (distance) C4'-P energy: -26.890
bonds (distance) P-C4' energy: -35.453
flat angles C4'-P-C4' energy: -31.090
flat angles P-C4'-P energy: -21.998
tors. eta vs tors. theta energy: -45.947
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 175
Temperature: 1.150000
Total energy: -510.214325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.214325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.663889 (E_RNA)
where:
Base-Base interactions energy: -378.578
where: short stacking energy: -141.144
Base-Backbone interact. energy: -0.091
local terms energy: -131.994721
where:
bonds (distance) C4'-P energy: -15.200
bonds (distance) P-C4' energy: -25.140
flat angles C4'-P-C4' energy: -27.747
flat angles P-C4'-P energy: -19.969
tors. eta vs tors. theta energy: -43.938
Dist. restrs. and SS energy: 0.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 175
Temperature: 1.200000
Total energy: -516.001183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.001183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.468885 (E_RNA)
where:
Base-Base interactions energy: -376.769
where: short stacking energy: -146.176
Base-Backbone interact. energy: -0.354
local terms energy: -139.346643
where:
bonds (distance) C4'-P energy: -18.911
bonds (distance) P-C4' energy: -26.580
flat angles C4'-P-C4' energy: -29.181
flat angles P-C4'-P energy: -20.737
tors. eta vs tors. theta energy: -43.937
Dist. restrs. and SS energy: 0.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 175
Temperature: 1.250000
Total energy: -517.631751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.631751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.932736 (E_RNA)
where:
Base-Base interactions energy: -371.228
where: short stacking energy: -138.796
Base-Backbone interact. energy: -0.259
local terms energy: -146.446162
where:
bonds (distance) C4'-P energy: -23.772
bonds (distance) P-C4' energy: -28.139
flat angles C4'-P-C4' energy: -26.920
flat angles P-C4'-P energy: -21.494
tors. eta vs tors. theta energy: -46.121
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: 9, replica: 7
=====================================
Write number: 175
Temperature: 1.300000
Total energy: -490.989248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.989248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.063851 (E_RNA)
where:
Base-Base interactions energy: -354.143
where: short stacking energy: -138.283
Base-Backbone interact. energy: -0.153
local terms energy: -137.767889
where:
bonds (distance) C4'-P energy: -19.123
bonds (distance) P-C4' energy: -30.967
flat angles C4'-P-C4' energy: -26.625
flat angles P-C4'-P energy: -17.851
tors. eta vs tors. theta energy: -43.201
Dist. restrs. and SS energy: 1.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 175
Temperature: 1.350000
Total energy: -471.671215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.671215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.687744 (E_RNA)
where:
Base-Base interactions energy: -350.715
where: short stacking energy: -141.124
Base-Backbone interact. energy: -0.198
local terms energy: -121.774626
where:
bonds (distance) C4'-P energy: -22.477
bonds (distance) P-C4' energy: -24.880
flat angles C4'-P-C4' energy: -22.223
flat angles P-C4'-P energy: -10.792
tors. eta vs tors. theta energy: -41.402
Dist. restrs. and SS energy: 1.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 176
Temperature: 0.900000
Total energy: -566.644275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.644275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.980137 (E_RNA)
where:
Base-Base interactions energy: -407.781
where: short stacking energy: -161.536
Base-Backbone interact. energy: -0.002
local terms energy: -159.196847
where:
bonds (distance) C4'-P energy: -26.558
bonds (distance) P-C4' energy: -25.594
flat angles C4'-P-C4' energy: -32.766
flat angles P-C4'-P energy: -25.735
tors. eta vs tors. theta energy: -48.543
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 176
Temperature: 0.950000
Total energy: -551.712915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.712915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.928567 (E_RNA)
where:
Base-Base interactions energy: -394.750
where: short stacking energy: -155.428
Base-Backbone interact. energy: -0.052
local terms energy: -157.126416
where:
bonds (distance) C4'-P energy: -27.832
bonds (distance) P-C4' energy: -25.453
flat angles C4'-P-C4' energy: -31.467
flat angles P-C4'-P energy: -24.320
tors. eta vs tors. theta energy: -48.055
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 176
Temperature: 1.000000
Total energy: -543.017238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.017238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.523766 (E_RNA)
where:
Base-Base interactions energy: -377.484
where: short stacking energy: -147.271
Base-Backbone interact. energy: 0.096
local terms energy: -166.135643
where:
bonds (distance) C4'-P energy: -30.103
bonds (distance) P-C4' energy: -30.086
flat angles C4'-P-C4' energy: -35.020
flat angles P-C4'-P energy: -27.530
tors. eta vs tors. theta energy: -43.397
Dist. restrs. and SS energy: 0.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 176
Temperature: 1.050000
Total energy: -547.863853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.863853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.400587 (E_RNA)
where:
Base-Base interactions energy: -386.775
where: short stacking energy: -153.812
Base-Backbone interact. energy: -0.004
local terms energy: -161.798595
where:
bonds (distance) C4'-P energy: -27.086
bonds (distance) P-C4' energy: -29.220
flat angles C4'-P-C4' energy: -33.174
flat angles P-C4'-P energy: -22.221
tors. eta vs tors. theta energy: -50.099
Dist. restrs. and SS energy: 0.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 176
Temperature: 1.100000
Total energy: -515.087485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.087485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.533691 (E_RNA)
where:
Base-Base interactions energy: -367.263
where: short stacking energy: -141.001
Base-Backbone interact. energy: -0.126
local terms energy: -148.145489
where:
bonds (distance) C4'-P energy: -20.471
bonds (distance) P-C4' energy: -25.479
flat angles C4'-P-C4' energy: -28.722
flat angles P-C4'-P energy: -26.909
tors. eta vs tors. theta energy: -46.563
Dist. restrs. and SS energy: 0.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 176
Temperature: 1.150000
Total energy: -527.729762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.729762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.895519 (E_RNA)
where:
Base-Base interactions energy: -384.062
where: short stacking energy: -144.813
Base-Backbone interact. energy: -0.367
local terms energy: -143.466128
where:
bonds (distance) C4'-P energy: -24.132
bonds (distance) P-C4' energy: -24.274
flat angles C4'-P-C4' energy: -26.443
flat angles P-C4'-P energy: -23.160
tors. eta vs tors. theta energy: -45.456
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 176
Temperature: 1.200000
Total energy: -526.900142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.900142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.315550 (E_RNA)
where:
Base-Base interactions energy: -380.830
where: short stacking energy: -147.782
Base-Backbone interact. energy: -0.023
local terms energy: -146.514314
where:
bonds (distance) C4'-P energy: -25.753
bonds (distance) P-C4' energy: -25.345
flat angles C4'-P-C4' energy: -30.300
flat angles P-C4'-P energy: -19.061
tors. eta vs tors. theta energy: -46.055
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 176
Temperature: 1.250000
Total energy: -507.071882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.071882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.565745 (E_RNA)
where:
Base-Base interactions energy: -365.230
where: short stacking energy: -142.913
Base-Backbone interact. energy: -0.165
local terms energy: -142.171197
where:
bonds (distance) C4'-P energy: -27.886
bonds (distance) P-C4' energy: -21.996
flat angles C4'-P-C4' energy: -26.926
flat angles P-C4'-P energy: -19.645
tors. eta vs tors. theta energy: -45.718
Dist. restrs. and SS energy: 0.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 176
Temperature: 1.300000
Total energy: -473.157000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.157000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.518357 (E_RNA)
where:
Base-Base interactions energy: -343.077
where: short stacking energy: -123.771
Base-Backbone interact. energy: -0.091
local terms energy: -130.350147
where:
bonds (distance) C4'-P energy: -20.983
bonds (distance) P-C4' energy: -23.410
flat angles C4'-P-C4' energy: -28.030
flat angles P-C4'-P energy: -16.361
tors. eta vs tors. theta energy: -41.565
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 176
Temperature: 1.350000
Total energy: -482.877943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.877943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.452633 (E_RNA)
where:
Base-Base interactions energy: -339.900
where: short stacking energy: -134.955
Base-Backbone interact. energy: -0.174
local terms energy: -144.192859
where:
bonds (distance) C4'-P energy: -26.406
bonds (distance) P-C4' energy: -25.558
flat angles C4'-P-C4' energy: -26.947
flat angles P-C4'-P energy: -24.919
tors. eta vs tors. theta energy: -40.364
Dist. restrs. and SS energy: 0.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.814 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 177
Temperature: 0.900000
Total energy: -560.530620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.530620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.631026 (E_RNA)
where:
Base-Base interactions energy: -402.889
where: short stacking energy: -160.677
Base-Backbone interact. energy: -0.018
local terms energy: -157.724358
where:
bonds (distance) C4'-P energy: -21.019
bonds (distance) P-C4' energy: -26.482
flat angles C4'-P-C4' energy: -34.544
flat angles P-C4'-P energy: -25.846
tors. eta vs tors. theta energy: -49.833
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 177
Temperature: 0.950000
Total energy: -556.486904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.486904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.756215 (E_RNA)
where:
Base-Base interactions energy: -399.008
where: short stacking energy: -158.674
Base-Backbone interact. energy: -0.067
local terms energy: -158.413734
where:
bonds (distance) C4'-P energy: -24.351
bonds (distance) P-C4' energy: -27.518
flat angles C4'-P-C4' energy: -33.066
flat angles P-C4'-P energy: -23.437
tors. eta vs tors. theta energy: -50.042
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.732 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 177
Temperature: 1.000000
Total energy: -545.830705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.830705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.143081 (E_RNA)
where:
Base-Base interactions energy: -393.623
where: short stacking energy: -157.398
Base-Backbone interact. energy: -0.004
local terms energy: -152.515465
where:
bonds (distance) C4'-P energy: -23.472
bonds (distance) P-C4' energy: -29.262
flat angles C4'-P-C4' energy: -29.426
flat angles P-C4'-P energy: -22.549
tors. eta vs tors. theta energy: -47.806
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 177
Temperature: 1.050000
Total energy: -552.562498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.562498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.939023 (E_RNA)
where:
Base-Base interactions energy: -391.420
where: short stacking energy: -157.175
Base-Backbone interact. energy: -0.007
local terms energy: -161.511726
where:
bonds (distance) C4'-P energy: -29.854
bonds (distance) P-C4' energy: -26.931
flat angles C4'-P-C4' energy: -30.459
flat angles P-C4'-P energy: -24.303
tors. eta vs tors. theta energy: -49.964
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 177
Temperature: 1.100000
Total energy: -532.724195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.724195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.005582 (E_RNA)
where:
Base-Base interactions energy: -381.221
where: short stacking energy: -145.574
Base-Backbone interact. energy: -0.599
local terms energy: -151.740411
where:
bonds (distance) C4'-P energy: -25.731
bonds (distance) P-C4' energy: -28.296
flat angles C4'-P-C4' energy: -31.445
flat angles P-C4'-P energy: -19.626
tors. eta vs tors. theta energy: -46.643
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 177
Temperature: 1.150000
Total energy: -529.806828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.806828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.981146 (E_RNA)
where:
Base-Base interactions energy: -379.437
where: short stacking energy: -147.466
Base-Backbone interact. energy: -0.014
local terms energy: -150.530349
where:
bonds (distance) C4'-P energy: -24.105
bonds (distance) P-C4' energy: -31.517
flat angles C4'-P-C4' energy: -27.862
flat angles P-C4'-P energy: -21.688
tors. eta vs tors. theta energy: -45.358
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 177
Temperature: 1.200000
Total energy: -518.976594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.976594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.256951 (E_RNA)
where:
Base-Base interactions energy: -372.414
where: short stacking energy: -142.672
Base-Backbone interact. energy: -0.556
local terms energy: -146.286784
where:
bonds (distance) C4'-P energy: -26.620
bonds (distance) P-C4' energy: -25.025
flat angles C4'-P-C4' energy: -27.650
flat angles P-C4'-P energy: -21.274
tors. eta vs tors. theta energy: -45.717
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 177
Temperature: 1.250000
Total energy: -501.207910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.207910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.410567 (E_RNA)
where:
Base-Base interactions energy: -369.116
where: short stacking energy: -152.640
Base-Backbone interact. energy: -0.002
local terms energy: -132.292555
where:
bonds (distance) C4'-P energy: -24.787
bonds (distance) P-C4' energy: -23.394
flat angles C4'-P-C4' energy: -23.871
flat angles P-C4'-P energy: -16.945
tors. eta vs tors. theta energy: -43.296
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 177
Temperature: 1.300000
Total energy: -482.100153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.100153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.655057 (E_RNA)
where:
Base-Base interactions energy: -355.638
where: short stacking energy: -133.918
Base-Backbone interact. energy: 2.036
local terms energy: -129.053127
where:
bonds (distance) C4'-P energy: -19.505
bonds (distance) P-C4' energy: -27.170
flat angles C4'-P-C4' energy: -25.723
flat angles P-C4'-P energy: -19.605
tors. eta vs tors. theta energy: -37.051
Dist. restrs. and SS energy: 0.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 177
Temperature: 1.350000
Total energy: -495.478410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.478410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.173690 (E_RNA)
where:
Base-Base interactions energy: -372.062
where: short stacking energy: -144.665
Base-Backbone interact. energy: 0.790
local terms energy: -124.901134
where:
bonds (distance) C4'-P energy: -21.880
bonds (distance) P-C4' energy: -18.337
flat angles C4'-P-C4' energy: -22.142
flat angles P-C4'-P energy: -19.997
tors. eta vs tors. theta energy: -42.545
Dist. restrs. and SS energy: 0.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 178
Temperature: 0.900000
Total energy: -559.991259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.991259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.273674 (E_RNA)
where:
Base-Base interactions energy: -394.923
where: short stacking energy: -157.066
Base-Backbone interact. energy: 1.993
local terms energy: -168.894390
where:
bonds (distance) C4'-P energy: -30.022
bonds (distance) P-C4' energy: -31.103
flat angles C4'-P-C4' energy: -31.985
flat angles P-C4'-P energy: -24.599
tors. eta vs tors. theta energy: -51.185
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.551 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 178
Temperature: 0.950000
Total energy: -560.076986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.076986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.286703 (E_RNA)
where:
Base-Base interactions energy: -397.729
where: short stacking energy: -157.031
Base-Backbone interact. energy: -0.001
local terms energy: -162.555903
where:
bonds (distance) C4'-P energy: -30.297
bonds (distance) P-C4' energy: -29.992
flat angles C4'-P-C4' energy: -31.182
flat angles P-C4'-P energy: -22.324
tors. eta vs tors. theta energy: -48.762
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 178
Temperature: 1.000000
Total energy: -556.155016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.155016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.213106 (E_RNA)
where:
Base-Base interactions energy: -400.847
where: short stacking energy: -157.237
Base-Backbone interact. energy: -0.014
local terms energy: -155.351969
where:
bonds (distance) C4'-P energy: -23.817
bonds (distance) P-C4' energy: -28.407
flat angles C4'-P-C4' energy: -33.324
flat angles P-C4'-P energy: -21.380
tors. eta vs tors. theta energy: -48.424
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 178
Temperature: 1.050000
Total energy: -539.251066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.251066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.489626 (E_RNA)
where:
Base-Base interactions energy: -386.717
where: short stacking energy: -150.943
Base-Backbone interact. energy: -0.002
local terms energy: -152.770925
where:
bonds (distance) C4'-P energy: -23.683
bonds (distance) P-C4' energy: -22.354
flat angles C4'-P-C4' energy: -30.271
flat angles P-C4'-P energy: -24.798
tors. eta vs tors. theta energy: -51.665
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 178
Temperature: 1.100000
Total energy: -533.250482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.250482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.690583 (E_RNA)
where:
Base-Base interactions energy: -381.479
where: short stacking energy: -151.843
Base-Backbone interact. energy: -0.001
local terms energy: -152.209779
where:
bonds (distance) C4'-P energy: -22.199
bonds (distance) P-C4' energy: -30.065
flat angles C4'-P-C4' energy: -28.928
flat angles P-C4'-P energy: -22.561
tors. eta vs tors. theta energy: -48.457
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 178
Temperature: 1.150000
Total energy: -515.149286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.149286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.327864 (E_RNA)
where:
Base-Base interactions energy: -372.665
where: short stacking energy: -144.683
Base-Backbone interact. energy: -0.094
local terms energy: -142.568689
where:
bonds (distance) C4'-P energy: -28.474
bonds (distance) P-C4' energy: -24.832
flat angles C4'-P-C4' energy: -22.643
flat angles P-C4'-P energy: -24.097
tors. eta vs tors. theta energy: -42.523
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: 6
=====================================
Write number: 178
Temperature: 1.200000
Total energy: -520.880817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.880817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.958470 (E_RNA)
where:
Base-Base interactions energy: -379.913
where: short stacking energy: -150.493
Base-Backbone interact. energy: -0.066
local terms energy: -140.979606
where:
bonds (distance) C4'-P energy: -13.961
bonds (distance) P-C4' energy: -26.972
flat angles C4'-P-C4' energy: -32.772
flat angles P-C4'-P energy: -18.744
tors. eta vs tors. theta energy: -48.530
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: 8, replica: 8
=====================================
Write number: 178
Temperature: 1.250000
Total energy: -499.997064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.997064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.220397 (E_RNA)
where:
Base-Base interactions energy: -374.345
where: short stacking energy: -142.465
Base-Backbone interact. energy: -0.013
local terms energy: -125.861792
where:
bonds (distance) C4'-P energy: -20.521
bonds (distance) P-C4' energy: -24.381
flat angles C4'-P-C4' energy: -25.093
flat angles P-C4'-P energy: -11.615
tors. eta vs tors. theta energy: -44.252
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 178
Temperature: 1.300000
Total energy: -483.866685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.866685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.448181 (E_RNA)
where:
Base-Base interactions energy: -353.364
where: short stacking energy: -127.249
Base-Backbone interact. energy: -0.008
local terms energy: -131.075811
where:
bonds (distance) C4'-P energy: -25.160
bonds (distance) P-C4' energy: -20.972
flat angles C4'-P-C4' energy: -25.406
flat angles P-C4'-P energy: -16.340
tors. eta vs tors. theta energy: -43.198
Dist. restrs. and SS energy: 0.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 178
Temperature: 1.350000
Total energy: -506.641045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.641045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.007280 (E_RNA)
where:
Base-Base interactions energy: -374.542
where: short stacking energy: -145.136
Base-Backbone interact. energy: -0.001
local terms energy: -132.464414
where:
bonds (distance) C4'-P energy: -15.775
bonds (distance) P-C4' energy: -21.321
flat angles C4'-P-C4' energy: -24.633
flat angles P-C4'-P energy: -25.226
tors. eta vs tors. theta energy: -45.509
Dist. restrs. and SS energy: 0.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 179
Temperature: 0.900000
Total energy: -566.708367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.708367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.817181 (E_RNA)
where:
Base-Base interactions energy: -404.910
where: short stacking energy: -162.263
Base-Backbone interact. energy: -0.009
local terms energy: -163.672821
where:
bonds (distance) C4'-P energy: -31.526
bonds (distance) P-C4' energy: -21.934
flat angles C4'-P-C4' energy: -33.814
flat angles P-C4'-P energy: -25.999
tors. eta vs tors. theta energy: -50.400
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.775 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 179
Temperature: 0.950000
Total energy: -552.719452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.719452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.931355 (E_RNA)
where:
Base-Base interactions energy: -393.389
where: short stacking energy: -154.048
Base-Backbone interact. energy: -0.800
local terms energy: -159.876398
where:
bonds (distance) C4'-P energy: -28.437
bonds (distance) P-C4' energy: -25.459
flat angles C4'-P-C4' energy: -32.925
flat angles P-C4'-P energy: -24.357
tors. eta vs tors. theta energy: -48.699
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.133 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 179
Temperature: 1.000000
Total energy: -539.396221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.396221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.737317 (E_RNA)
where:
Base-Base interactions energy: -379.763
where: short stacking energy: -147.103
Base-Backbone interact. energy: -0.001
local terms energy: -159.972765
where:
bonds (distance) C4'-P energy: -32.627
bonds (distance) P-C4' energy: -25.221
flat angles C4'-P-C4' energy: -32.536
flat angles P-C4'-P energy: -19.781
tors. eta vs tors. theta energy: -49.808
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: 4, replica: 1
=====================================
Write number: 179
Temperature: 1.050000
Total energy: -545.330347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.330347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.535209 (E_RNA)
where:
Base-Base interactions energy: -392.374
where: short stacking energy: -154.048
Base-Backbone interact. energy: -0.003
local terms energy: -153.157607
where:
bonds (distance) C4'-P energy: -27.878
bonds (distance) P-C4' energy: -25.207
flat angles C4'-P-C4' energy: -30.027
flat angles P-C4'-P energy: -20.030
tors. eta vs tors. theta energy: -50.016
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 179
Temperature: 1.100000
Total energy: -521.662223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.662223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.013668 (E_RNA)
where:
Base-Base interactions energy: -387.175
where: short stacking energy: -152.481
Base-Backbone interact. energy: -0.006
local terms energy: -134.832997
where:
bonds (distance) C4'-P energy: -23.806
bonds (distance) P-C4' energy: -20.954
flat angles C4'-P-C4' energy: -30.460
flat angles P-C4'-P energy: -14.261
tors. eta vs tors. theta energy: -45.352
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 179
Temperature: 1.150000
Total energy: -511.265904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.265904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.980859 (E_RNA)
where:
Base-Base interactions energy: -363.925
where: short stacking energy: -143.130
Base-Backbone interact. energy: -0.018
local terms energy: -148.037900
where:
bonds (distance) C4'-P energy: -27.071
bonds (distance) P-C4' energy: -23.261
flat angles C4'-P-C4' energy: -30.537
flat angles P-C4'-P energy: -21.870
tors. eta vs tors. theta energy: -45.300
Dist. restrs. and SS energy: 0.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 179
Temperature: 1.200000
Total energy: -502.868676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.868676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.369060 (E_RNA)
where:
Base-Base interactions energy: -365.001
where: short stacking energy: -138.243
Base-Backbone interact. energy: -0.005
local terms energy: -138.363052
where:
bonds (distance) C4'-P energy: -18.730
bonds (distance) P-C4' energy: -25.044
flat angles C4'-P-C4' energy: -29.977
flat angles P-C4'-P energy: -21.512
tors. eta vs tors. theta energy: -43.100
Dist. restrs. and SS energy: 0.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 179
Temperature: 1.250000
Total energy: -504.432571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.432571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.816194 (E_RNA)
where:
Base-Base interactions energy: -367.234
where: short stacking energy: -142.206
Base-Backbone interact. energy: -0.070
local terms energy: -137.511596
where:
bonds (distance) C4'-P energy: -18.878
bonds (distance) P-C4' energy: -23.217
flat angles C4'-P-C4' energy: -29.300
flat angles P-C4'-P energy: -22.214
tors. eta vs tors. theta energy: -43.902
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 179
Temperature: 1.300000
Total energy: -501.995563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.995563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.247820 (E_RNA)
where:
Base-Base interactions energy: -376.575
where: short stacking energy: -144.196
Base-Backbone interact. energy: 0.444
local terms energy: -126.117274
where:
bonds (distance) C4'-P energy: -12.664
bonds (distance) P-C4' energy: -21.692
flat angles C4'-P-C4' energy: -24.005
flat angles P-C4'-P energy: -21.743
tors. eta vs tors. theta energy: -46.013
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: 10, replica: 7
=====================================
Write number: 179
Temperature: 1.350000
Total energy: -491.655066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.655066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.061374 (E_RNA)
where:
Base-Base interactions energy: -355.789
where: short stacking energy: -129.653
Base-Backbone interact. energy: -0.129
local terms energy: -137.965944
where:
bonds (distance) C4'-P energy: -23.988
bonds (distance) P-C4' energy: -26.683
flat angles C4'-P-C4' energy: -24.568
flat angles P-C4'-P energy: -24.865
tors. eta vs tors. theta energy: -37.862
Dist. restrs. and SS energy: 0.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.822 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 180
Temperature: 0.900000
Total energy: -568.873856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.873856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.036189 (E_RNA)
where:
Base-Base interactions energy: -399.910
where: short stacking energy: -158.278
Base-Backbone interact. energy: -0.045
local terms energy: -171.808895
where:
bonds (distance) C4'-P energy: -31.224
bonds (distance) P-C4' energy: -29.253
flat angles C4'-P-C4' energy: -34.316
flat angles P-C4'-P energy: -25.732
tors. eta vs tors. theta energy: -51.285
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.728 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 180
Temperature: 0.950000
Total energy: -562.996775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.996775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.333831 (E_RNA)
where:
Base-Base interactions energy: -399.296
where: short stacking energy: -156.424
Base-Backbone interact. energy: -0.576
local terms energy: -163.462205
where:
bonds (distance) C4'-P energy: -26.068
bonds (distance) P-C4' energy: -29.618
flat angles C4'-P-C4' energy: -35.572
flat angles P-C4'-P energy: -25.100
tors. eta vs tors. theta energy: -47.104
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 180
Temperature: 1.000000
Total energy: -548.289038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.289038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.316963 (E_RNA)
where:
Base-Base interactions energy: -392.434
where: short stacking energy: -157.642
Base-Backbone interact. energy: -0.004
local terms energy: -155.878997
where:
bonds (distance) C4'-P energy: -27.503
bonds (distance) P-C4' energy: -25.329
flat angles C4'-P-C4' energy: -32.102
flat angles P-C4'-P energy: -20.755
tors. eta vs tors. theta energy: -50.191
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: 1
=====================================
Write number: 180
Temperature: 1.050000
Total energy: -552.099200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.099200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.360065 (E_RNA)
where:
Base-Base interactions energy: -390.428
where: short stacking energy: -155.473
Base-Backbone interact. energy: -0.002
local terms energy: -161.929978
where:
bonds (distance) C4'-P energy: -24.215
bonds (distance) P-C4' energy: -31.784
flat angles C4'-P-C4' energy: -33.005
flat angles P-C4'-P energy: -25.389
tors. eta vs tors. theta energy: -47.537
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 180
Temperature: 1.100000
Total energy: -516.012616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.012616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.239168 (E_RNA)
where:
Base-Base interactions energy: -368.695
where: short stacking energy: -140.962
Base-Backbone interact. energy: -0.019
local terms energy: -147.525081
where:
bonds (distance) C4'-P energy: -22.376
bonds (distance) P-C4' energy: -27.015
flat angles C4'-P-C4' energy: -30.890
flat angles P-C4'-P energy: -23.412
tors. eta vs tors. theta energy: -43.832
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 180
Temperature: 1.150000
Total energy: -522.560334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.560334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.773692 (E_RNA)
where:
Base-Base interactions energy: -383.399
where: short stacking energy: -150.137
Base-Backbone interact. energy: -0.003
local terms energy: -139.371698
where:
bonds (distance) C4'-P energy: -20.257
bonds (distance) P-C4' energy: -24.429
flat angles C4'-P-C4' energy: -29.336
flat angles P-C4'-P energy: -22.956
tors. eta vs tors. theta energy: -42.393
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 180
Temperature: 1.200000
Total energy: -525.221623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.221623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.753819 (E_RNA)
where:
Base-Base interactions energy: -377.530
where: short stacking energy: -147.549
Base-Backbone interact. energy: -0.007
local terms energy: -148.216786
where:
bonds (distance) C4'-P energy: -18.204
bonds (distance) P-C4' energy: -28.107
flat angles C4'-P-C4' energy: -33.236
flat angles P-C4'-P energy: -23.984
tors. eta vs tors. theta energy: -44.687
Dist. restrs. and SS energy: 0.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 180
Temperature: 1.250000
Total energy: -508.754242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.754242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.956767 (E_RNA)
where:
Base-Base interactions energy: -376.642
where: short stacking energy: -146.395
Base-Backbone interact. energy: -0.016
local terms energy: -132.298857
where:
bonds (distance) C4'-P energy: -22.784
bonds (distance) P-C4' energy: -10.968
flat angles C4'-P-C4' energy: -29.087
flat angles P-C4'-P energy: -24.996
tors. eta vs tors. theta energy: -44.464
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 180
Temperature: 1.300000
Total energy: -521.531386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.531386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.982442 (E_RNA)
where:
Base-Base interactions energy: -377.470
where: short stacking energy: -140.563
Base-Backbone interact. energy: -0.002
local terms energy: -145.056451
where:
bonds (distance) C4'-P energy: -21.914
bonds (distance) P-C4' energy: -27.593
flat angles C4'-P-C4' energy: -27.024
flat angles P-C4'-P energy: -24.627
tors. eta vs tors. theta energy: -43.899
Dist. restrs. and SS energy: 0.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 180
Temperature: 1.350000
Total energy: -491.662887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.662887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.865784 (E_RNA)
where:
Base-Base interactions energy: -361.978
where: short stacking energy: -138.470
Base-Backbone interact. energy: -0.004
local terms energy: -129.883868
where:
bonds (distance) C4'-P energy: -18.483
bonds (distance) P-C4' energy: -18.084
flat angles C4'-P-C4' energy: -27.237
flat angles P-C4'-P energy: -22.233
tors. eta vs tors. theta energy: -43.847
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 181
Temperature: 0.900000
Total energy: -565.338480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.338480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.441075 (E_RNA)
where:
Base-Base interactions energy: -400.059
where: short stacking energy: -161.471
Base-Backbone interact. energy: -0.001
local terms energy: -165.380555
where:
bonds (distance) C4'-P energy: -30.649
bonds (distance) P-C4' energy: -26.745
flat angles C4'-P-C4' energy: -31.205
flat angles P-C4'-P energy: -27.713
tors. eta vs tors. theta energy: -49.068
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 181
Temperature: 0.950000
Total energy: -565.867381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.867381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.404038 (E_RNA)
where:
Base-Base interactions energy: -404.825
where: short stacking energy: -162.197
Base-Backbone interact. energy: -0.002
local terms energy: -161.576892
where:
bonds (distance) C4'-P energy: -31.067
bonds (distance) P-C4' energy: -25.220
flat angles C4'-P-C4' energy: -31.153
flat angles P-C4'-P energy: -23.350
tors. eta vs tors. theta energy: -50.788
Dist. restrs. and SS energy: 0.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 181
Temperature: 1.000000
Total energy: -547.717645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.717645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.777272 (E_RNA)
where:
Base-Base interactions energy: -390.713
where: short stacking energy: -160.037
Base-Backbone interact. energy: -0.002
local terms energy: -157.062907
where:
bonds (distance) C4'-P energy: -25.313
bonds (distance) P-C4' energy: -26.266
flat angles C4'-P-C4' energy: -32.459
flat angles P-C4'-P energy: -22.875
tors. eta vs tors. theta energy: -50.151
Dist. restrs. and SS energy: 0.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 181
Temperature: 1.050000
Total energy: -540.296676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.296676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.225331 (E_RNA)
where:
Base-Base interactions energy: -386.505
where: short stacking energy: -155.020
Base-Backbone interact. energy: -0.032
local terms energy: -154.687754
where:
bonds (distance) C4'-P energy: -26.882
bonds (distance) P-C4' energy: -26.043
flat angles C4'-P-C4' energy: -31.402
flat angles P-C4'-P energy: -20.511
tors. eta vs tors. theta energy: -49.849
Dist. restrs. and SS energy: 0.929 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 181
Temperature: 1.100000
Total energy: -525.113780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.113780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.261477 (E_RNA)
where:
Base-Base interactions energy: -387.249
where: short stacking energy: -152.525
Base-Backbone interact. energy: -0.082
local terms energy: -138.030567
where:
bonds (distance) C4'-P energy: -17.812
bonds (distance) P-C4' energy: -22.749
flat angles C4'-P-C4' energy: -29.569
flat angles P-C4'-P energy: -21.449
tors. eta vs tors. theta energy: -46.452
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 181
Temperature: 1.150000
Total energy: -517.973325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.973325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.314609 (E_RNA)
where:
Base-Base interactions energy: -367.062
where: short stacking energy: -140.982
Base-Backbone interact. energy: -0.241
local terms energy: -151.011962
where:
bonds (distance) C4'-P energy: -21.400
bonds (distance) P-C4' energy: -24.828
flat angles C4'-P-C4' energy: -35.820
flat angles P-C4'-P energy: -20.121
tors. eta vs tors. theta energy: -48.842
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: 181
Temperature: 1.200000
Total energy: -524.711635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.711635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.395127 (E_RNA)
where:
Base-Base interactions energy: -376.573
where: short stacking energy: -144.535
Base-Backbone interact. energy: -0.001
local terms energy: -148.820619
where:
bonds (distance) C4'-P energy: -18.709
bonds (distance) P-C4' energy: -31.514
flat angles C4'-P-C4' energy: -30.170
flat angles P-C4'-P energy: -22.561
tors. eta vs tors. theta energy: -45.866
Dist. restrs. and SS energy: 0.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 181
Temperature: 1.250000
Total energy: -515.522420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.522420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.002713 (E_RNA)
where:
Base-Base interactions energy: -368.310
where: short stacking energy: -150.570
Base-Backbone interact. energy: -0.013
local terms energy: -147.679501
where:
bonds (distance) C4'-P energy: -22.715
bonds (distance) P-C4' energy: -29.233
flat angles C4'-P-C4' energy: -28.538
flat angles P-C4'-P energy: -23.186
tors. eta vs tors. theta energy: -44.009
Dist. restrs. and SS energy: 0.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 181
Temperature: 1.300000
Total energy: -490.221568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.221568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.656764 (E_RNA)
where:
Base-Base interactions energy: -360.462
where: short stacking energy: -146.711
Base-Backbone interact. energy: -0.304
local terms energy: -129.889988
where:
bonds (distance) C4'-P energy: -24.620
bonds (distance) P-C4' energy: -18.280
flat angles C4'-P-C4' energy: -27.680
flat angles P-C4'-P energy: -12.798
tors. eta vs tors. theta energy: -46.513
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: 10, replica: 8
=====================================
Write number: 181
Temperature: 1.350000
Total energy: -474.712205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.712205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.208466 (E_RNA)
where:
Base-Base interactions energy: -353.372
where: short stacking energy: -133.304
Base-Backbone interact. energy: -0.731
local terms energy: -121.105648
where:
bonds (distance) C4'-P energy: -18.018
bonds (distance) P-C4' energy: -29.918
flat angles C4'-P-C4' energy: -20.052
flat angles P-C4'-P energy: -10.348
tors. eta vs tors. theta energy: -42.769
Dist. restrs. and SS energy: 0.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 182
Temperature: 0.900000
Total energy: -561.538648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.538648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.645705 (E_RNA)
where:
Base-Base interactions energy: -404.113
where: short stacking energy: -155.014
Base-Backbone interact. energy: 0.947
local terms energy: -158.479889
where:
bonds (distance) C4'-P energy: -27.410
bonds (distance) P-C4' energy: -27.094
flat angles C4'-P-C4' energy: -33.010
flat angles P-C4'-P energy: -24.266
tors. eta vs tors. theta energy: -46.699
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 182
Temperature: 0.950000
Total energy: -565.937104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.937104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.948062 (E_RNA)
where:
Base-Base interactions energy: -407.981
where: short stacking energy: -162.357
Base-Backbone interact. energy: -0.001
local terms energy: -157.966595
where:
bonds (distance) C4'-P energy: -22.161
bonds (distance) P-C4' energy: -26.551
flat angles C4'-P-C4' energy: -31.063
flat angles P-C4'-P energy: -28.901
tors. eta vs tors. theta energy: -49.291
Dist. restrs. and SS energy: 0.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 182
Temperature: 1.000000
Total energy: -539.317339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.317339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.652064 (E_RNA)
where:
Base-Base interactions energy: -393.085
where: short stacking energy: -152.586
Base-Backbone interact. energy: -0.244
local terms energy: -146.322674
where:
bonds (distance) C4'-P energy: -27.196
bonds (distance) P-C4' energy: -27.040
flat angles C4'-P-C4' energy: -29.927
flat angles P-C4'-P energy: -19.586
tors. eta vs tors. theta energy: -42.574
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 182
Temperature: 1.050000
Total energy: -534.239547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.239547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.961645 (E_RNA)
where:
Base-Base interactions energy: -381.021
where: short stacking energy: -151.234
Base-Backbone interact. energy: -0.104
local terms energy: -153.837185
where:
bonds (distance) C4'-P energy: -23.431
bonds (distance) P-C4' energy: -33.950
flat angles C4'-P-C4' energy: -30.778
flat angles P-C4'-P energy: -17.598
tors. eta vs tors. theta energy: -48.080
Dist. restrs. and SS energy: 0.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 182
Temperature: 1.100000
Total energy: -527.941357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.941357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.140191 (E_RNA)
where:
Base-Base interactions energy: -375.647
where: short stacking energy: -151.263
Base-Backbone interact. energy: -0.002
local terms energy: -152.491200
where:
bonds (distance) C4'-P energy: -24.758
bonds (distance) P-C4' energy: -30.185
flat angles C4'-P-C4' energy: -29.550
flat angles P-C4'-P energy: -20.295
tors. eta vs tors. theta energy: -47.703
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 182
Temperature: 1.150000
Total energy: -524.589170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.589170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.097892 (E_RNA)
where:
Base-Base interactions energy: -381.517
where: short stacking energy: -152.354
Base-Backbone interact. energy: -0.033
local terms energy: -143.547128
where:
bonds (distance) C4'-P energy: -24.841
bonds (distance) P-C4' energy: -19.832
flat angles C4'-P-C4' energy: -31.157
flat angles P-C4'-P energy: -18.646
tors. eta vs tors. theta energy: -49.072
Dist. restrs. and SS energy: 0.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 182
Temperature: 1.200000
Total energy: -524.833103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.833103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.252357 (E_RNA)
where:
Base-Base interactions energy: -365.369
where: short stacking energy: -145.429
Base-Backbone interact. energy: -0.136
local terms energy: -159.747522
where:
bonds (distance) C4'-P energy: -24.397
bonds (distance) P-C4' energy: -30.159
flat angles C4'-P-C4' energy: -30.030
flat angles P-C4'-P energy: -25.960
tors. eta vs tors. theta energy: -49.201
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 182
Temperature: 1.250000
Total energy: -511.628579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.628579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.163098 (E_RNA)
where:
Base-Base interactions energy: -369.772
where: short stacking energy: -144.550
Base-Backbone interact. energy: -0.033
local terms energy: -142.357615
where:
bonds (distance) C4'-P energy: -22.428
bonds (distance) P-C4' energy: -22.921
flat angles C4'-P-C4' energy: -31.325
flat angles P-C4'-P energy: -18.218
tors. eta vs tors. theta energy: -47.465
Dist. restrs. and SS energy: 0.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 182
Temperature: 1.300000
Total energy: -488.420768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.420768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.451462 (E_RNA)
where:
Base-Base interactions energy: -349.132
where: short stacking energy: -133.853
Base-Backbone interact. energy: -0.043
local terms energy: -141.276110
where:
bonds (distance) C4'-P energy: -22.496
bonds (distance) P-C4' energy: -24.483
flat angles C4'-P-C4' energy: -27.372
flat angles P-C4'-P energy: -23.383
tors. eta vs tors. theta energy: -43.543
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: 10, replica: 4
=====================================
Write number: 182
Temperature: 1.350000
Total energy: -479.014748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.014748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.386176 (E_RNA)
where:
Base-Base interactions energy: -351.508
where: short stacking energy: -133.270
Base-Backbone interact. energy: -0.069
local terms energy: -127.809173
where:
bonds (distance) C4'-P energy: -23.033
bonds (distance) P-C4' energy: -19.200
flat angles C4'-P-C4' energy: -26.789
flat angles P-C4'-P energy: -18.552
tors. eta vs tors. theta energy: -40.235
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 183
Temperature: 0.900000
Total energy: -566.672894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.672894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.063097 (E_RNA)
where:
Base-Base interactions energy: -398.591
where: short stacking energy: -164.254
Base-Backbone interact. energy: -0.007
local terms energy: -168.465154
where:
bonds (distance) C4'-P energy: -30.383
bonds (distance) P-C4' energy: -32.965
flat angles C4'-P-C4' energy: -30.504
flat angles P-C4'-P energy: -25.870
tors. eta vs tors. theta energy: -48.744
Dist. restrs. and SS energy: 0.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 183
Temperature: 0.950000
Total energy: -552.757775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.757775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.813123 (E_RNA)
where:
Base-Base interactions energy: -390.694
where: short stacking energy: -152.311
Base-Backbone interact. energy: -0.004
local terms energy: -162.115858
where:
bonds (distance) C4'-P energy: -33.680
bonds (distance) P-C4' energy: -24.267
flat angles C4'-P-C4' energy: -32.920
flat angles P-C4'-P energy: -22.543
tors. eta vs tors. theta energy: -48.705
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 183
Temperature: 1.000000
Total energy: -556.847495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.847495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.397959 (E_RNA)
where:
Base-Base interactions energy: -395.081
where: short stacking energy: -157.019
Base-Backbone interact. energy: -0.151
local terms energy: -162.796336
where:
bonds (distance) C4'-P energy: -31.665
bonds (distance) P-C4' energy: -28.146
flat angles C4'-P-C4' energy: -28.133
flat angles P-C4'-P energy: -24.991
tors. eta vs tors. theta energy: -49.861
Dist. restrs. and SS energy: 0.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.630 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 183
Temperature: 1.050000
Total energy: -541.164958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.164958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.640292 (E_RNA)
where:
Base-Base interactions energy: -376.303
where: short stacking energy: -146.574
Base-Backbone interact. energy: -0.041
local terms energy: -165.296918
where:
bonds (distance) C4'-P energy: -27.998
bonds (distance) P-C4' energy: -33.639
flat angles C4'-P-C4' energy: -31.995
flat angles P-C4'-P energy: -22.003
tors. eta vs tors. theta energy: -49.663
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: 183
Temperature: 1.100000
Total energy: -537.695895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.695895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.912254 (E_RNA)
where:
Base-Base interactions energy: -381.361
where: short stacking energy: -150.622
Base-Backbone interact. energy: -0.005
local terms energy: -156.681866
where:
bonds (distance) C4'-P energy: -25.086
bonds (distance) P-C4' energy: -32.256
flat angles C4'-P-C4' energy: -30.870
flat angles P-C4'-P energy: -23.545
tors. eta vs tors. theta energy: -44.925
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 183
Temperature: 1.150000
Total energy: -527.912663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.912663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.466472 (E_RNA)
where:
Base-Base interactions energy: -382.584
where: short stacking energy: -149.986
Base-Backbone interact. energy: -0.050
local terms energy: -145.831841
where:
bonds (distance) C4'-P energy: -27.638
bonds (distance) P-C4' energy: -20.654
flat angles C4'-P-C4' energy: -32.271
flat angles P-C4'-P energy: -20.313
tors. eta vs tors. theta energy: -44.955
Dist. restrs. and SS energy: 0.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 183
Temperature: 1.200000
Total energy: -524.343544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.343544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.373530 (E_RNA)
where:
Base-Base interactions energy: -374.272
where: short stacking energy: -145.243
Base-Backbone interact. energy: 0.357
local terms energy: -150.459015
where:
bonds (distance) C4'-P energy: -19.171
bonds (distance) P-C4' energy: -29.352
flat angles C4'-P-C4' energy: -34.802
flat angles P-C4'-P energy: -20.066
tors. eta vs tors. theta energy: -47.068
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: 8, replica: 7
=====================================
Write number: 183
Temperature: 1.250000
Total energy: -506.892379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.892379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.117180 (E_RNA)
where:
Base-Base interactions energy: -374.061
where: short stacking energy: -150.034
Base-Backbone interact. energy: 0.352
local terms energy: -133.408173
where:
bonds (distance) C4'-P energy: -12.345
bonds (distance) P-C4' energy: -27.088
flat angles C4'-P-C4' energy: -31.342
flat angles P-C4'-P energy: -17.517
tors. eta vs tors. theta energy: -45.116
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 183
Temperature: 1.300000
Total energy: -476.783910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.783910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.103929 (E_RNA)
where:
Base-Base interactions energy: -349.236
where: short stacking energy: -132.783
Base-Backbone interact. energy: -0.187
local terms energy: -127.680704
where:
bonds (distance) C4'-P energy: -15.485
bonds (distance) P-C4' energy: -23.490
flat angles C4'-P-C4' energy: -31.139
flat angles P-C4'-P energy: -20.071
tors. eta vs tors. theta energy: -37.495
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 183
Temperature: 1.350000
Total energy: -489.804126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.804126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.780881 (E_RNA)
where:
Base-Base interactions energy: -356.437
where: short stacking energy: -145.980
Base-Backbone interact. energy: 0.775
local terms energy: -137.019573
where:
bonds (distance) C4'-P energy: -18.740
bonds (distance) P-C4' energy: -21.837
flat angles C4'-P-C4' energy: -27.546
flat angles P-C4'-P energy: -23.975
tors. eta vs tors. theta energy: -44.921
Dist. restrs. and SS energy: 0.977 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.901 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 184
Temperature: 0.900000
Total energy: -561.001859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.001859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.139051 (E_RNA)
where:
Base-Base interactions energy: -401.126
where: short stacking energy: -156.574
Base-Backbone interact. energy: 0.754
local terms energy: -160.767479
where:
bonds (distance) C4'-P energy: -25.304
bonds (distance) P-C4' energy: -28.665
flat angles C4'-P-C4' energy: -36.017
flat angles P-C4'-P energy: -23.678
tors. eta vs tors. theta energy: -47.104
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 184
Temperature: 0.950000
Total energy: -554.719783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.719783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.826127 (E_RNA)
where:
Base-Base interactions energy: -396.130
where: short stacking energy: -159.874
Base-Backbone interact. energy: -0.043
local terms energy: -158.653040
where:
bonds (distance) C4'-P energy: -27.274
bonds (distance) P-C4' energy: -25.345
flat angles C4'-P-C4' energy: -33.924
flat angles P-C4'-P energy: -24.675
tors. eta vs tors. theta energy: -47.436
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 184
Temperature: 1.000000
Total energy: -550.024324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.024324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.260893 (E_RNA)
where:
Base-Base interactions energy: -393.282
where: short stacking energy: -157.447
Base-Backbone interact. energy: -0.002
local terms energy: -156.976656
where:
bonds (distance) C4'-P energy: -24.090
bonds (distance) P-C4' energy: -31.409
flat angles C4'-P-C4' energy: -32.237
flat angles P-C4'-P energy: -24.230
tors. eta vs tors. theta energy: -45.010
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 184
Temperature: 1.050000
Total energy: -544.381707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.381707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.501176 (E_RNA)
where:
Base-Base interactions energy: -388.011
where: short stacking energy: -150.333
Base-Backbone interact. energy: -0.091
local terms energy: -156.399220
where:
bonds (distance) C4'-P energy: -29.642
bonds (distance) P-C4' energy: -20.946
flat angles C4'-P-C4' energy: -31.530
flat angles P-C4'-P energy: -25.691
tors. eta vs tors. theta energy: -48.590
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 184
Temperature: 1.100000
Total energy: -535.421594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.421594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.943098 (E_RNA)
where:
Base-Base interactions energy: -382.660
where: short stacking energy: -156.457
Base-Backbone interact. energy: -0.592
local terms energy: -152.691714
where:
bonds (distance) C4'-P energy: -27.356
bonds (distance) P-C4' energy: -21.669
flat angles C4'-P-C4' energy: -32.764
flat angles P-C4'-P energy: -25.600
tors. eta vs tors. theta energy: -45.304
Dist. restrs. and SS energy: 0.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 184
Temperature: 1.150000
Total energy: -533.008169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.008169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.317954 (E_RNA)
where:
Base-Base interactions energy: -380.489
where: short stacking energy: -150.689
Base-Backbone interact. energy: 0.023
local terms energy: -152.852008
where:
bonds (distance) C4'-P energy: -26.437
bonds (distance) P-C4' energy: -21.471
flat angles C4'-P-C4' energy: -32.783
flat angles P-C4'-P energy: -25.411
tors. eta vs tors. theta energy: -46.751
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 184
Temperature: 1.200000
Total energy: -518.206491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.206491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.764332 (E_RNA)
where:
Base-Base interactions energy: -372.633
where: short stacking energy: -146.669
Base-Backbone interact. energy: -0.002
local terms energy: -147.632731
where:
bonds (distance) C4'-P energy: -26.446
bonds (distance) P-C4' energy: -23.802
flat angles C4'-P-C4' energy: -32.426
flat angles P-C4'-P energy: -22.134
tors. eta vs tors. theta energy: -42.825
Dist. restrs. and SS energy: 0.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.503 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 184
Temperature: 1.250000
Total energy: -505.785576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.785576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.433523 (E_RNA)
where:
Base-Base interactions energy: -359.977
where: short stacking energy: -137.121
Base-Backbone interact. energy: -0.003
local terms energy: -146.454215
where:
bonds (distance) C4'-P energy: -23.695
bonds (distance) P-C4' energy: -28.178
flat angles C4'-P-C4' energy: -29.663
flat angles P-C4'-P energy: -19.699
tors. eta vs tors. theta energy: -45.219
Dist. restrs. and SS energy: 0.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 184
Temperature: 1.300000
Total energy: -487.828905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.828905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.387088 (E_RNA)
where:
Base-Base interactions energy: -354.521
where: short stacking energy: -136.955
Base-Backbone interact. energy: -0.018
local terms energy: -133.912101
where:
bonds (distance) C4'-P energy: -16.787
bonds (distance) P-C4' energy: -25.640
flat angles C4'-P-C4' energy: -28.127
flat angles P-C4'-P energy: -19.550
tors. eta vs tors. theta energy: -43.808
Dist. restrs. and SS energy: 0.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 184
Temperature: 1.350000
Total energy: -485.960893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.960893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.500684 (E_RNA)
where:
Base-Base interactions energy: -359.509
where: short stacking energy: -138.085
Base-Backbone interact. energy: -0.019
local terms energy: -126.973179
where:
bonds (distance) C4'-P energy: -19.849
bonds (distance) P-C4' energy: -24.387
flat angles C4'-P-C4' energy: -24.354
flat angles P-C4'-P energy: -15.939
tors. eta vs tors. theta energy: -42.444
Dist. restrs. and SS energy: 0.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 185
Temperature: 0.900000
Total energy: -565.386967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.386967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.449182 (E_RNA)
where:
Base-Base interactions energy: -396.018
where: short stacking energy: -155.708
Base-Backbone interact. energy: -0.007
local terms energy: -169.423853
where:
bonds (distance) C4'-P energy: -30.565
bonds (distance) P-C4' energy: -30.286
flat angles C4'-P-C4' energy: -34.974
flat angles P-C4'-P energy: -25.292
tors. eta vs tors. theta energy: -48.307
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 185
Temperature: 0.950000
Total energy: -558.649587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.649587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.700643 (E_RNA)
where:
Base-Base interactions energy: -402.943
where: short stacking energy: -156.508
Base-Backbone interact. energy: -0.002
local terms energy: -155.756264
where:
bonds (distance) C4'-P energy: -25.377
bonds (distance) P-C4' energy: -31.098
flat angles C4'-P-C4' energy: -32.591
flat angles P-C4'-P energy: -19.572
tors. eta vs tors. theta energy: -47.119
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 185
Temperature: 1.000000
Total energy: -557.922538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.922538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.324127 (E_RNA)
where:
Base-Base interactions energy: -402.653
where: short stacking energy: -164.076
Base-Backbone interact. energy: -0.001
local terms energy: -155.669365
where:
bonds (distance) C4'-P energy: -26.875
bonds (distance) P-C4' energy: -24.874
flat angles C4'-P-C4' energy: -31.092
flat angles P-C4'-P energy: -22.742
tors. eta vs tors. theta energy: -50.086
Dist. restrs. and SS energy: 0.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 185
Temperature: 1.050000
Total energy: -541.982271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.982271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.020547 (E_RNA)
where:
Base-Base interactions energy: -386.175
where: short stacking energy: -154.551
Base-Backbone interact. energy: -0.019
local terms energy: -157.051095
where:
bonds (distance) C4'-P energy: -27.820
bonds (distance) P-C4' energy: -26.258
flat angles C4'-P-C4' energy: -32.530
flat angles P-C4'-P energy: -21.271
tors. eta vs tors. theta energy: -49.173
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.224 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 185
Temperature: 1.100000
Total energy: -543.687540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.687540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.462355 (E_RNA)
where:
Base-Base interactions energy: -383.985
where: short stacking energy: -154.576
Base-Backbone interact. energy: -0.276
local terms energy: -160.526383
where:
bonds (distance) C4'-P energy: -25.083
bonds (distance) P-C4' energy: -29.558
flat angles C4'-P-C4' energy: -34.263
flat angles P-C4'-P energy: -26.545
tors. eta vs tors. theta energy: -45.077
Dist. restrs. and SS energy: 0.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 185
Temperature: 1.150000
Total energy: -523.196379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.196379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.383599 (E_RNA)
where:
Base-Base interactions energy: -388.587
where: short stacking energy: -151.086
Base-Backbone interact. energy: -0.293
local terms energy: -134.503941
where:
bonds (distance) C4'-P energy: -19.701
bonds (distance) P-C4' energy: -26.645
flat angles C4'-P-C4' energy: -23.417
flat angles P-C4'-P energy: -17.722
tors. eta vs tors. theta energy: -47.019
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 185
Temperature: 1.200000
Total energy: -516.932067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.932067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.443078 (E_RNA)
where:
Base-Base interactions energy: -376.471
where: short stacking energy: -141.946
Base-Backbone interact. energy: 0.300
local terms energy: -141.272115
where:
bonds (distance) C4'-P energy: -24.633
bonds (distance) P-C4' energy: -28.989
flat angles C4'-P-C4' energy: -31.940
flat angles P-C4'-P energy: -15.234
tors. eta vs tors. theta energy: -40.477
Dist. restrs. and SS energy: 0.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 185
Temperature: 1.250000
Total energy: -521.223242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.223242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.408658 (E_RNA)
where:
Base-Base interactions energy: -384.791
where: short stacking energy: -150.597
Base-Backbone interact. energy: -0.032
local terms energy: -136.585967
where:
bonds (distance) C4'-P energy: -26.645
bonds (distance) P-C4' energy: -14.498
flat angles C4'-P-C4' energy: -29.387
flat angles P-C4'-P energy: -16.955
tors. eta vs tors. theta energy: -49.101
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: 9, replica: 6
=====================================
Write number: 185
Temperature: 1.300000
Total energy: -513.218632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.218632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.573428 (E_RNA)
where:
Base-Base interactions energy: -374.213
where: short stacking energy: -141.442
Base-Backbone interact. energy: -0.055
local terms energy: -139.305769
where:
bonds (distance) C4'-P energy: -18.117
bonds (distance) P-C4' energy: -24.934
flat angles C4'-P-C4' energy: -26.778
flat angles P-C4'-P energy: -24.830
tors. eta vs tors. theta energy: -44.646
Dist. restrs. and SS energy: 0.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 185
Temperature: 1.350000
Total energy: -478.764448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.764448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.933888 (E_RNA)
where:
Base-Base interactions energy: -339.851
where: short stacking energy: -125.003
Base-Backbone interact. energy: -0.858
local terms energy: -138.224602
where:
bonds (distance) C4'-P energy: -24.390
bonds (distance) P-C4' energy: -28.211
flat angles C4'-P-C4' energy: -25.100
flat angles P-C4'-P energy: -18.933
tors. eta vs tors. theta energy: -41.592
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 186
Temperature: 0.900000
Total energy: -569.208716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.208716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.380362 (E_RNA)
where:
Base-Base interactions energy: -401.580
where: short stacking energy: -159.404
Base-Backbone interact. energy: -0.001
local terms energy: -167.799223
where:
bonds (distance) C4'-P energy: -31.859
bonds (distance) P-C4' energy: -30.913
flat angles C4'-P-C4' energy: -34.656
flat angles P-C4'-P energy: -21.642
tors. eta vs tors. theta energy: -48.729
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 186
Temperature: 0.950000
Total energy: -558.122119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.122119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.548626 (E_RNA)
where:
Base-Base interactions energy: -390.138
where: short stacking energy: -156.622
Base-Backbone interact. energy: -0.295
local terms energy: -168.115394
where:
bonds (distance) C4'-P energy: -29.944
bonds (distance) P-C4' energy: -30.780
flat angles C4'-P-C4' energy: -34.199
flat angles P-C4'-P energy: -23.252
tors. eta vs tors. theta energy: -49.940
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 186
Temperature: 1.000000
Total energy: -546.165974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.165974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.893008 (E_RNA)
where:
Base-Base interactions energy: -383.726
where: short stacking energy: -157.002
Base-Backbone interact. energy: -0.002
local terms energy: -163.164519
where:
bonds (distance) C4'-P energy: -27.389
bonds (distance) P-C4' energy: -32.117
flat angles C4'-P-C4' energy: -30.645
flat angles P-C4'-P energy: -24.709
tors. eta vs tors. theta energy: -48.305
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: 4, replica: 2
=====================================
Write number: 186
Temperature: 1.050000
Total energy: -530.012874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.012874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.258994 (E_RNA)
where:
Base-Base interactions energy: -377.048
where: short stacking energy: -149.752
Base-Backbone interact. energy: -0.108
local terms energy: -153.102786
where:
bonds (distance) C4'-P energy: -26.204
bonds (distance) P-C4' energy: -24.907
flat angles C4'-P-C4' energy: -34.784
flat angles P-C4'-P energy: -21.403
tors. eta vs tors. theta energy: -45.804
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 186
Temperature: 1.100000
Total energy: -539.686296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.686296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.974680 (E_RNA)
where:
Base-Base interactions energy: -384.829
where: short stacking energy: -155.548
Base-Backbone interact. energy: -0.003
local terms energy: -156.711303
where:
bonds (distance) C4'-P energy: -25.422
bonds (distance) P-C4' energy: -28.155
flat angles C4'-P-C4' energy: -34.042
flat angles P-C4'-P energy: -17.974
tors. eta vs tors. theta energy: -51.118
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.568 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 186
Temperature: 1.150000
Total energy: -530.308737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.308737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.579466 (E_RNA)
where:
Base-Base interactions energy: -378.383
where: short stacking energy: -142.159
Base-Backbone interact. energy: 0.594
local terms energy: -152.789946
where:
bonds (distance) C4'-P energy: -29.135
bonds (distance) P-C4' energy: -27.746
flat angles C4'-P-C4' energy: -25.856
flat angles P-C4'-P energy: -22.819
tors. eta vs tors. theta energy: -47.235
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 186
Temperature: 1.200000
Total energy: -504.199027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.199027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.543401 (E_RNA)
where:
Base-Base interactions energy: -365.050
where: short stacking energy: -138.363
Base-Backbone interact. energy: -0.163
local terms energy: -139.330872
where:
bonds (distance) C4'-P energy: -22.685
bonds (distance) P-C4' energy: -24.524
flat angles C4'-P-C4' energy: -29.346
flat angles P-C4'-P energy: -19.587
tors. eta vs tors. theta energy: -43.188
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 186
Temperature: 1.250000
Total energy: -507.460596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.460596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.875267 (E_RNA)
where:
Base-Base interactions energy: -369.521
where: short stacking energy: -149.591
Base-Backbone interact. energy: -0.002
local terms energy: -138.351901
where:
bonds (distance) C4'-P energy: -17.874
bonds (distance) P-C4' energy: -22.859
flat angles C4'-P-C4' energy: -28.912
flat angles P-C4'-P energy: -23.253
tors. eta vs tors. theta energy: -45.454
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 186
Temperature: 1.300000
Total energy: -496.109546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.109546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.347534 (E_RNA)
where:
Base-Base interactions energy: -367.441
where: short stacking energy: -141.458
Base-Backbone interact. energy: -0.805
local terms energy: -129.101014
where:
bonds (distance) C4'-P energy: -21.541
bonds (distance) P-C4' energy: -18.247
flat angles C4'-P-C4' energy: -27.843
flat angles P-C4'-P energy: -13.017
tors. eta vs tors. theta energy: -48.454
Dist. restrs. and SS energy: 1.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 186
Temperature: 1.350000
Total energy: -496.574643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.574643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.166494 (E_RNA)
where:
Base-Base interactions energy: -352.326
where: short stacking energy: -140.371
Base-Backbone interact. energy: -0.004
local terms energy: -145.517094
where:
bonds (distance) C4'-P energy: -22.257
bonds (distance) P-C4' energy: -32.686
flat angles C4'-P-C4' energy: -27.373
flat angles P-C4'-P energy: -19.942
tors. eta vs tors. theta energy: -43.259
Dist. restrs. and SS energy: 0.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.681 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 187
Temperature: 0.900000
Total energy: -557.429369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.429369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.569185 (E_RNA)
where:
Base-Base interactions energy: -397.874
where: short stacking energy: -157.656
Base-Backbone interact. energy: -0.068
local terms energy: -159.626993
where:
bonds (distance) C4'-P energy: -30.233
bonds (distance) P-C4' energy: -28.191
flat angles C4'-P-C4' energy: -28.353
flat angles P-C4'-P energy: -24.557
tors. eta vs tors. theta energy: -48.293
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: 187
Temperature: 0.950000
Total energy: -567.592223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.592223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.851616 (E_RNA)
where:
Base-Base interactions energy: -398.629
where: short stacking energy: -156.689
Base-Backbone interact. energy: -0.006
local terms energy: -169.216718
where:
bonds (distance) C4'-P energy: -28.961
bonds (distance) P-C4' energy: -31.191
flat angles C4'-P-C4' energy: -34.614
flat angles P-C4'-P energy: -24.528
tors. eta vs tors. theta energy: -49.922
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 187
Temperature: 1.000000
Total energy: -543.710967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.710967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.997891 (E_RNA)
where:
Base-Base interactions energy: -388.280
where: short stacking energy: -151.815
Base-Backbone interact. energy: -0.002
local terms energy: -155.715784
where:
bonds (distance) C4'-P energy: -20.686
bonds (distance) P-C4' energy: -31.053
flat angles C4'-P-C4' energy: -31.246
flat angles P-C4'-P energy: -26.694
tors. eta vs tors. theta energy: -46.037
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 187
Temperature: 1.050000
Total energy: -539.922726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.922726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.365793 (E_RNA)
where:
Base-Base interactions energy: -385.908
where: short stacking energy: -159.522
Base-Backbone interact. energy: -0.075
local terms energy: -154.611036
where:
bonds (distance) C4'-P energy: -26.179
bonds (distance) P-C4' energy: -27.108
flat angles C4'-P-C4' energy: -29.943
flat angles P-C4'-P energy: -21.970
tors. eta vs tors. theta energy: -49.410
Dist. restrs. and SS energy: 0.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 187
Temperature: 1.100000
Total energy: -539.972089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.972089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.238880 (E_RNA)
where:
Base-Base interactions energy: -382.049
where: short stacking energy: -147.447
Base-Backbone interact. energy: 1.282
local terms energy: -159.472552
where:
bonds (distance) C4'-P energy: -28.835
bonds (distance) P-C4' energy: -32.668
flat angles C4'-P-C4' energy: -26.153
flat angles P-C4'-P energy: -24.253
tors. eta vs tors. theta energy: -47.564
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: 6, replica: 10
=====================================
Write number: 187
Temperature: 1.150000
Total energy: -532.741985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.741985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.303312 (E_RNA)
where:
Base-Base interactions energy: -378.280
where: short stacking energy: -144.568
Base-Backbone interact. energy: -0.030
local terms energy: -154.994244
where:
bonds (distance) C4'-P energy: -25.347
bonds (distance) P-C4' energy: -32.613
flat angles C4'-P-C4' energy: -30.108
flat angles P-C4'-P energy: -18.001
tors. eta vs tors. theta energy: -48.926
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: 5
=====================================
Write number: 187
Temperature: 1.200000
Total energy: -520.126871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.126871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.384750 (E_RNA)
where:
Base-Base interactions energy: -377.305
where: short stacking energy: -145.376
Base-Backbone interact. energy: -0.002
local terms energy: -143.077375
where:
bonds (distance) C4'-P energy: -27.270
bonds (distance) P-C4' energy: -17.180
flat angles C4'-P-C4' energy: -31.918
flat angles P-C4'-P energy: -20.736
tors. eta vs tors. theta energy: -45.974
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 187
Temperature: 1.250000
Total energy: -521.647749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.647749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.925488 (E_RNA)
where:
Base-Base interactions energy: -370.433
where: short stacking energy: -142.631
Base-Backbone interact. energy: -0.005
local terms energy: -151.487806
where:
bonds (distance) C4'-P energy: -30.341
bonds (distance) P-C4' energy: -21.598
flat angles C4'-P-C4' energy: -29.463
flat angles P-C4'-P energy: -21.718
tors. eta vs tors. theta energy: -48.368
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 187
Temperature: 1.300000
Total energy: -494.490265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.490265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.819949 (E_RNA)
where:
Base-Base interactions energy: -355.104
where: short stacking energy: -136.738
Base-Backbone interact. energy: -0.037
local terms energy: -140.679024
where:
bonds (distance) C4'-P energy: -23.196
bonds (distance) P-C4' energy: -23.334
flat angles C4'-P-C4' energy: -28.633
flat angles P-C4'-P energy: -18.971
tors. eta vs tors. theta energy: -46.545
Dist. restrs. and SS energy: 1.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 187
Temperature: 1.350000
Total energy: -496.334413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.334413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.683650 (E_RNA)
where:
Base-Base interactions energy: -367.531
where: short stacking energy: -144.985
Base-Backbone interact. energy: -0.012
local terms energy: -129.570667
where:
bonds (distance) C4'-P energy: -19.270
bonds (distance) P-C4' energy: -22.465
flat angles C4'-P-C4' energy: -27.579
flat angles P-C4'-P energy: -14.989
tors. eta vs tors. theta energy: -45.267
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 188
Temperature: 0.900000
Total energy: -566.842204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.842204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.263468 (E_RNA)
where:
Base-Base interactions energy: -400.199
where: short stacking energy: -160.849
Base-Backbone interact. energy: -0.004
local terms energy: -167.060743
where:
bonds (distance) C4'-P energy: -28.274
bonds (distance) P-C4' energy: -34.459
flat angles C4'-P-C4' energy: -30.971
flat angles P-C4'-P energy: -24.114
tors. eta vs tors. theta energy: -49.242
Dist. restrs. and SS energy: 0.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 188
Temperature: 0.950000
Total energy: -564.130346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.130346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.699769 (E_RNA)
where:
Base-Base interactions energy: -393.452
where: short stacking energy: -153.118
Base-Backbone interact. energy: -0.001
local terms energy: -171.247196
where:
bonds (distance) C4'-P energy: -29.895
bonds (distance) P-C4' energy: -33.708
flat angles C4'-P-C4' energy: -35.734
flat angles P-C4'-P energy: -22.250
tors. eta vs tors. theta energy: -49.659
Dist. restrs. and SS energy: 0.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 188
Temperature: 1.000000
Total energy: -549.316214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.316214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.511230 (E_RNA)
where:
Base-Base interactions energy: -394.115
where: short stacking energy: -152.941
Base-Backbone interact. energy: -0.001
local terms energy: -157.029317
where:
bonds (distance) C4'-P energy: -23.861
bonds (distance) P-C4' energy: -31.090
flat angles C4'-P-C4' energy: -28.462
flat angles P-C4'-P energy: -24.490
tors. eta vs tors. theta energy: -49.125
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.634 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 188
Temperature: 1.050000
Total energy: -546.003682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.003682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.291158 (E_RNA)
where:
Base-Base interactions energy: -389.745
where: short stacking energy: -155.835
Base-Backbone interact. energy: -0.240
local terms energy: -157.489763
where:
bonds (distance) C4'-P energy: -29.178
bonds (distance) P-C4' energy: -29.126
flat angles C4'-P-C4' energy: -27.723
flat angles P-C4'-P energy: -23.723
tors. eta vs tors. theta energy: -47.739
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.183 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 188
Temperature: 1.100000
Total energy: -540.367023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.367023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.573750 (E_RNA)
where:
Base-Base interactions energy: -386.435
where: short stacking energy: -152.008
Base-Backbone interact. energy: -0.043
local terms energy: -154.095507
where:
bonds (distance) C4'-P energy: -31.092
bonds (distance) P-C4' energy: -24.038
flat angles C4'-P-C4' energy: -31.885
flat angles P-C4'-P energy: -23.516
tors. eta vs tors. theta energy: -43.564
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 188
Temperature: 1.150000
Total energy: -532.687505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.687505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.872790 (E_RNA)
where:
Base-Base interactions energy: -378.981
where: short stacking energy: -142.408
Base-Backbone interact. energy: -0.252
local terms energy: -153.639634
where:
bonds (distance) C4'-P energy: -21.316
bonds (distance) P-C4' energy: -29.631
flat angles C4'-P-C4' energy: -33.157
flat angles P-C4'-P energy: -24.940
tors. eta vs tors. theta energy: -44.596
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: 4
=====================================
Write number: 188
Temperature: 1.200000
Total energy: -523.095103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.095103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.716439 (E_RNA)
where:
Base-Base interactions energy: -386.633
where: short stacking energy: -150.338
Base-Backbone interact. energy: -0.005
local terms energy: -137.078428
where:
bonds (distance) C4'-P energy: -25.828
bonds (distance) P-C4' energy: -18.205
flat angles C4'-P-C4' energy: -28.211
flat angles P-C4'-P energy: -16.706
tors. eta vs tors. theta energy: -48.129
Dist. restrs. and SS energy: 0.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 188
Temperature: 1.250000
Total energy: -507.875385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.875385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.285110 (E_RNA)
where:
Base-Base interactions energy: -367.338
where: short stacking energy: -145.266
Base-Backbone interact. energy: 0.118
local terms energy: -141.064690
where:
bonds (distance) C4'-P energy: -24.889
bonds (distance) P-C4' energy: -25.399
flat angles C4'-P-C4' energy: -27.484
flat angles P-C4'-P energy: -22.345
tors. eta vs tors. theta energy: -40.948
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 188
Temperature: 1.300000
Total energy: -498.652450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.652450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.931422 (E_RNA)
where:
Base-Base interactions energy: -365.213
where: short stacking energy: -144.560
Base-Backbone interact. energy: -0.001
local terms energy: -134.067487
where:
bonds (distance) C4'-P energy: -16.623
bonds (distance) P-C4' energy: -27.006
flat angles C4'-P-C4' energy: -27.553
flat angles P-C4'-P energy: -21.472
tors. eta vs tors. theta energy: -41.414
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 188
Temperature: 1.350000
Total energy: -475.224691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.224691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.523689 (E_RNA)
where:
Base-Base interactions energy: -363.385
where: short stacking energy: -131.774
Base-Backbone interact. energy: -0.009
local terms energy: -112.129948
where:
bonds (distance) C4'-P energy: -12.651
bonds (distance) P-C4' energy: -21.878
flat angles C4'-P-C4' energy: -22.055
flat angles P-C4'-P energy: -15.634
tors. eta vs tors. theta energy: -39.912
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 189
Temperature: 0.900000
Total energy: -562.550299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.550299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.026695 (E_RNA)
where:
Base-Base interactions energy: -409.891
where: short stacking energy: -161.133
Base-Backbone interact. energy: -0.003
local terms energy: -153.132133
where:
bonds (distance) C4'-P energy: -21.210
bonds (distance) P-C4' energy: -28.766
flat angles C4'-P-C4' energy: -30.651
flat angles P-C4'-P energy: -25.344
tors. eta vs tors. theta energy: -47.162
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: 2, replica: 9
=====================================
Write number: 189
Temperature: 0.950000
Total energy: -551.882758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.882758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.461278 (E_RNA)
where:
Base-Base interactions energy: -397.418
where: short stacking energy: -157.134
Base-Backbone interact. energy: 1.537
local terms energy: -156.579512
where:
bonds (distance) C4'-P energy: -31.288
bonds (distance) P-C4' energy: -23.347
flat angles C4'-P-C4' energy: -31.457
flat angles P-C4'-P energy: -23.327
tors. eta vs tors. theta energy: -47.160
Dist. restrs. and SS energy: 0.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 189
Temperature: 1.000000
Total energy: -552.484987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.484987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.590988 (E_RNA)
where:
Base-Base interactions energy: -393.954
where: short stacking energy: -157.787
Base-Backbone interact. energy: -0.122
local terms energy: -158.514830
where:
bonds (distance) C4'-P energy: -20.498
bonds (distance) P-C4' energy: -32.410
flat angles C4'-P-C4' energy: -30.182
flat angles P-C4'-P energy: -24.678
tors. eta vs tors. theta energy: -50.747
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 189
Temperature: 1.050000
Total energy: -545.830153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.830153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.022410 (E_RNA)
where:
Base-Base interactions energy: -390.954
where: short stacking energy: -148.661
Base-Backbone interact. energy: -0.786
local terms energy: -154.591094
where:
bonds (distance) C4'-P energy: -27.504
bonds (distance) P-C4' energy: -30.360
flat angles C4'-P-C4' energy: -30.970
flat angles P-C4'-P energy: -18.443
tors. eta vs tors. theta energy: -47.314
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 189
Temperature: 1.100000
Total energy: -536.685579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.685579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.354606 (E_RNA)
where:
Base-Base interactions energy: -380.037
where: short stacking energy: -144.465
Base-Backbone interact. energy: -0.044
local terms energy: -157.274346
where:
bonds (distance) C4'-P energy: -23.238
bonds (distance) P-C4' energy: -29.593
flat angles C4'-P-C4' energy: -32.432
flat angles P-C4'-P energy: -23.881
tors. eta vs tors. theta energy: -48.130
Dist. restrs. and SS energy: 0.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 189
Temperature: 1.150000
Total energy: -527.113666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.113666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.588029 (E_RNA)
where:
Base-Base interactions energy: -375.892
where: short stacking energy: -144.039
Base-Backbone interact. energy: -0.002
local terms energy: -151.693407
where:
bonds (distance) C4'-P energy: -29.830
bonds (distance) P-C4' energy: -30.934
flat angles C4'-P-C4' energy: -28.802
flat angles P-C4'-P energy: -18.762
tors. eta vs tors. theta energy: -43.366
Dist. restrs. and SS energy: 0.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 189
Temperature: 1.200000
Total energy: -515.509995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.509995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.909862 (E_RNA)
where:
Base-Base interactions energy: -369.031
where: short stacking energy: -139.452
Base-Backbone interact. energy: -0.289
local terms energy: -146.589678
where:
bonds (distance) C4'-P energy: -29.523
bonds (distance) P-C4' energy: -25.999
flat angles C4'-P-C4' energy: -24.900
flat angles P-C4'-P energy: -20.923
tors. eta vs tors. theta energy: -45.244
Dist. restrs. and SS energy: 0.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 189
Temperature: 1.250000
Total energy: -501.927133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.927133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.951373 (E_RNA)
where:
Base-Base interactions energy: -370.975
where: short stacking energy: -150.338
Base-Backbone interact. energy: -0.154
local terms energy: -131.822110
where:
bonds (distance) C4'-P energy: -16.047
bonds (distance) P-C4' energy: -25.118
flat angles C4'-P-C4' energy: -22.802
flat angles P-C4'-P energy: -19.648
tors. eta vs tors. theta energy: -48.208
Dist. restrs. and SS energy: 1.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 189
Temperature: 1.300000
Total energy: -499.591995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.591995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.699456 (E_RNA)
where:
Base-Base interactions energy: -363.241
where: short stacking energy: -137.193
Base-Backbone interact. energy: -0.181
local terms energy: -136.277175
where:
bonds (distance) C4'-P energy: -18.864
bonds (distance) P-C4' energy: -23.191
flat angles C4'-P-C4' energy: -29.840
flat angles P-C4'-P energy: -21.178
tors. eta vs tors. theta energy: -43.204
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 189
Temperature: 1.350000
Total energy: -490.151262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.151262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.329209 (E_RNA)
where:
Base-Base interactions energy: -360.319
where: short stacking energy: -134.723
Base-Backbone interact. energy: -0.190
local terms energy: -129.820270
where:
bonds (distance) C4'-P energy: -20.766
bonds (distance) P-C4' energy: -20.644
flat angles C4'-P-C4' energy: -25.488
flat angles P-C4'-P energy: -21.267
tors. eta vs tors. theta energy: -41.655
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: 1, replica: 9
=====================================
Write number: 190
Temperature: 0.900000
Total energy: -566.588655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.588655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.743256 (E_RNA)
where:
Base-Base interactions energy: -404.787
where: short stacking energy: -159.125
Base-Backbone interact. energy: -0.001
local terms energy: -161.955606
where:
bonds (distance) C4'-P energy: -20.323
bonds (distance) P-C4' energy: -30.923
flat angles C4'-P-C4' energy: -34.571
flat angles P-C4'-P energy: -23.738
tors. eta vs tors. theta energy: -52.401
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: 3
=====================================
Write number: 190
Temperature: 0.950000
Total energy: -557.390531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.390531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.574013 (E_RNA)
where:
Base-Base interactions energy: -397.707
where: short stacking energy: -160.960
Base-Backbone interact. energy: -0.414
local terms energy: -159.453118
where:
bonds (distance) C4'-P energy: -27.936
bonds (distance) P-C4' energy: -26.910
flat angles C4'-P-C4' energy: -30.699
flat angles P-C4'-P energy: -24.742
tors. eta vs tors. theta energy: -49.167
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: 7
=====================================
Write number: 190
Temperature: 1.000000
Total energy: -556.174819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.174819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.352145 (E_RNA)
where:
Base-Base interactions energy: -391.291
where: short stacking energy: -160.647
Base-Backbone interact. energy: -0.002
local terms energy: -165.613751
where:
bonds (distance) C4'-P energy: -27.771
bonds (distance) P-C4' energy: -28.765
flat angles C4'-P-C4' energy: -33.764
flat angles P-C4'-P energy: -23.707
tors. eta vs tors. theta energy: -51.607
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 190
Temperature: 1.050000
Total energy: -536.580948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.580948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.009523 (E_RNA)
where:
Base-Base interactions energy: -384.562
where: short stacking energy: -151.904
Base-Backbone interact. energy: -0.004
local terms energy: -152.443650
where:
bonds (distance) C4'-P energy: -24.327
bonds (distance) P-C4' energy: -28.710
flat angles C4'-P-C4' energy: -29.409
flat angles P-C4'-P energy: -24.685
tors. eta vs tors. theta energy: -45.312
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 190
Temperature: 1.100000
Total energy: -534.064974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.064974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.402377 (E_RNA)
where:
Base-Base interactions energy: -379.149
where: short stacking energy: -151.238
Base-Backbone interact. energy: -0.004
local terms energy: -156.126626
where:
bonds (distance) C4'-P energy: -29.440
bonds (distance) P-C4' energy: -28.785
flat angles C4'-P-C4' energy: -32.048
flat angles P-C4'-P energy: -19.865
tors. eta vs tors. theta energy: -45.989
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.878 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 190
Temperature: 1.150000
Total energy: -522.244376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.244376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.810808 (E_RNA)
where:
Base-Base interactions energy: -378.745
where: short stacking energy: -145.840
Base-Backbone interact. energy: -0.060
local terms energy: -144.005464
where:
bonds (distance) C4'-P energy: -20.351
bonds (distance) P-C4' energy: -23.502
flat angles C4'-P-C4' energy: -32.205
flat angles P-C4'-P energy: -23.296
tors. eta vs tors. theta energy: -44.652
Dist. restrs. and SS energy: 0.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 190
Temperature: 1.200000
Total energy: -519.044126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.044126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.515210 (E_RNA)
where:
Base-Base interactions energy: -365.153
where: short stacking energy: -145.785
Base-Backbone interact. energy: -0.008
local terms energy: -154.354264
where:
bonds (distance) C4'-P energy: -27.410
bonds (distance) P-C4' energy: -27.890
flat angles C4'-P-C4' energy: -30.240
flat angles P-C4'-P energy: -21.702
tors. eta vs tors. theta energy: -47.112
Dist. restrs. and SS energy: 0.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 190
Temperature: 1.250000
Total energy: -515.918211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.918211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.177237 (E_RNA)
where:
Base-Base interactions energy: -372.405
where: short stacking energy: -141.928
Base-Backbone interact. energy: -0.003
local terms energy: -144.710003
where:
bonds (distance) C4'-P energy: -18.991
bonds (distance) P-C4' energy: -31.110
flat angles C4'-P-C4' energy: -26.647
flat angles P-C4'-P energy: -24.575
tors. eta vs tors. theta energy: -43.387
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.941 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 190
Temperature: 1.300000
Total energy: -498.393187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.393187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.220197 (E_RNA)
where:
Base-Base interactions energy: -352.304
where: short stacking energy: -132.624
Base-Backbone interact. energy: -0.001
local terms energy: -146.914823
where:
bonds (distance) C4'-P energy: -30.395
bonds (distance) P-C4' energy: -26.071
flat angles C4'-P-C4' energy: -25.904
flat angles P-C4'-P energy: -23.057
tors. eta vs tors. theta energy: -41.489
Dist. restrs. and SS energy: 0.827 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 190
Temperature: 1.350000
Total energy: -480.786745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.786745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.600401 (E_RNA)
where:
Base-Base interactions energy: -354.983
where: short stacking energy: -130.177
Base-Backbone interact. energy: 0.565
local terms energy: -127.182456
where:
bonds (distance) C4'-P energy: -19.997
bonds (distance) P-C4' energy: -17.374
flat angles C4'-P-C4' energy: -29.532
flat angles P-C4'-P energy: -19.727
tors. eta vs tors. theta energy: -40.553
Dist. restrs. and SS energy: 0.814 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 191
Temperature: 0.900000
Total energy: -568.465317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.465317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.669837 (E_RNA)
where:
Base-Base interactions energy: -402.489
where: short stacking energy: -162.286
Base-Backbone interact. energy: -0.003
local terms energy: -166.177630
where:
bonds (distance) C4'-P energy: -26.803
bonds (distance) P-C4' energy: -27.463
flat angles C4'-P-C4' energy: -34.752
flat angles P-C4'-P energy: -25.498
tors. eta vs tors. theta energy: -51.662
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 191
Temperature: 0.950000
Total energy: -553.015141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.015141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.205194 (E_RNA)
where:
Base-Base interactions energy: -393.858
where: short stacking energy: -159.174
Base-Backbone interact. energy: -0.240
local terms energy: -159.107325
where:
bonds (distance) C4'-P energy: -31.182
bonds (distance) P-C4' energy: -24.973
flat angles C4'-P-C4' energy: -27.454
flat angles P-C4'-P energy: -25.989
tors. eta vs tors. theta energy: -49.508
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 191
Temperature: 1.000000
Total energy: -543.265306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.265306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.508924 (E_RNA)
where:
Base-Base interactions energy: -387.172
where: short stacking energy: -147.085
Base-Backbone interact. energy: -0.002
local terms energy: -156.335115
where:
bonds (distance) C4'-P energy: -26.186
bonds (distance) P-C4' energy: -32.287
flat angles C4'-P-C4' energy: -31.414
flat angles P-C4'-P energy: -23.573
tors. eta vs tors. theta energy: -42.875
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 191
Temperature: 1.050000
Total energy: -552.869229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.869229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.068158 (E_RNA)
where:
Base-Base interactions energy: -395.124
where: short stacking energy: -152.484
Base-Backbone interact. energy: -0.002
local terms energy: -157.942802
where:
bonds (distance) C4'-P energy: -23.593
bonds (distance) P-C4' energy: -29.593
flat angles C4'-P-C4' energy: -32.004
flat angles P-C4'-P energy: -23.527
tors. eta vs tors. theta energy: -49.226
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 191
Temperature: 1.100000
Total energy: -536.975247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.975247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.101707 (E_RNA)
where:
Base-Base interactions energy: -381.706
where: short stacking energy: -152.390
Base-Backbone interact. energy: -0.011
local terms energy: -156.280746
where:
bonds (distance) C4'-P energy: -27.226
bonds (distance) P-C4' energy: -25.423
flat angles C4'-P-C4' energy: -29.546
flat angles P-C4'-P energy: -27.439
tors. eta vs tors. theta energy: -46.647
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.896 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 191
Temperature: 1.150000
Total energy: -514.582464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.582464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.980541 (E_RNA)
where:
Base-Base interactions energy: -376.116
where: short stacking energy: -144.367
Base-Backbone interact. energy: -0.012
local terms energy: -139.950531
where:
bonds (distance) C4'-P energy: -25.328
bonds (distance) P-C4' energy: -22.885
flat angles C4'-P-C4' energy: -25.160
flat angles P-C4'-P energy: -21.464
tors. eta vs tors. theta energy: -45.112
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.098 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 191
Temperature: 1.200000
Total energy: -527.838487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.838487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.331901 (E_RNA)
where:
Base-Base interactions energy: -375.250
where: short stacking energy: -145.526
Base-Backbone interact. energy: -0.017
local terms energy: -153.064414
where:
bonds (distance) C4'-P energy: -27.952
bonds (distance) P-C4' energy: -27.670
flat angles C4'-P-C4' energy: -31.611
flat angles P-C4'-P energy: -20.355
tors. eta vs tors. theta energy: -45.476
Dist. restrs. and SS energy: 0.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 191
Temperature: 1.250000
Total energy: -494.194058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.194058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.740206 (E_RNA)
where:
Base-Base interactions energy: -363.547
where: short stacking energy: -140.279
Base-Backbone interact. energy: -0.004
local terms energy: -131.188517
where:
bonds (distance) C4'-P energy: -16.912
bonds (distance) P-C4' energy: -18.318
flat angles C4'-P-C4' energy: -28.272
flat angles P-C4'-P energy: -21.280
tors. eta vs tors. theta energy: -46.407
Dist. restrs. and SS energy: 0.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 191
Temperature: 1.300000
Total energy: -502.187478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.187478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.765576 (E_RNA)
where:
Base-Base interactions energy: -352.637
where: short stacking energy: -134.966
Base-Backbone interact. energy: -0.123
local terms energy: -150.005573
where:
bonds (distance) C4'-P energy: -22.241
bonds (distance) P-C4' energy: -30.116
flat angles C4'-P-C4' energy: -29.355
flat angles P-C4'-P energy: -25.434
tors. eta vs tors. theta energy: -42.860
Dist. restrs. and SS energy: 0.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 191
Temperature: 1.350000
Total energy: -481.924262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.924262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.731319 (E_RNA)
where:
Base-Base interactions energy: -350.896
where: short stacking energy: -139.526
Base-Backbone interact. energy: 1.188
local terms energy: -133.022985
where:
bonds (distance) C4'-P energy: -23.503
bonds (distance) P-C4' energy: -21.047
flat angles C4'-P-C4' energy: -30.391
flat angles P-C4'-P energy: -16.882
tors. eta vs tors. theta energy: -41.200
Dist. restrs. and SS energy: 0.807 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 192
Temperature: 0.900000
Total energy: -567.389884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.389884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.532850 (E_RNA)
where:
Base-Base interactions energy: -405.404
where: short stacking energy: -159.182
Base-Backbone interact. energy: -0.157
local terms energy: -162.258420
where:
bonds (distance) C4'-P energy: -30.358
bonds (distance) P-C4' energy: -25.909
flat angles C4'-P-C4' energy: -32.723
flat angles P-C4'-P energy: -24.824
tors. eta vs tors. theta energy: -48.444
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 192
Temperature: 0.950000
Total energy: -564.156771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.156771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.744484 (E_RNA)
where:
Base-Base interactions energy: -403.458
where: short stacking energy: -163.920
Base-Backbone interact. energy: -0.004
local terms energy: -161.282398
where:
bonds (distance) C4'-P energy: -22.857
bonds (distance) P-C4' energy: -30.223
flat angles C4'-P-C4' energy: -33.918
flat angles P-C4'-P energy: -24.022
tors. eta vs tors. theta energy: -50.262
Dist. restrs. and SS energy: 0.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 192
Temperature: 1.000000
Total energy: -561.376546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.376546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.844524 (E_RNA)
where:
Base-Base interactions energy: -392.001
where: short stacking energy: -158.987
Base-Backbone interact. energy: -0.002
local terms energy: -169.841363
where:
bonds (distance) C4'-P energy: -31.575
bonds (distance) P-C4' energy: -29.553
flat angles C4'-P-C4' energy: -34.254
flat angles P-C4'-P energy: -25.397
tors. eta vs tors. theta energy: -49.063
Dist. restrs. and SS energy: 0.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 192
Temperature: 1.050000
Total energy: -548.687952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.687952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.951646 (E_RNA)
where:
Base-Base interactions energy: -391.031
where: short stacking energy: -152.913
Base-Backbone interact. energy: -0.002
local terms energy: -158.543138
where:
bonds (distance) C4'-P energy: -26.545
bonds (distance) P-C4' energy: -30.740
flat angles C4'-P-C4' energy: -30.057
flat angles P-C4'-P energy: -25.327
tors. eta vs tors. theta energy: -45.875
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 192
Temperature: 1.100000
Total energy: -534.575240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.575240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.027552 (E_RNA)
where:
Base-Base interactions energy: -379.439
where: short stacking energy: -146.628
Base-Backbone interact. energy: -0.008
local terms energy: -155.580904
where:
bonds (distance) C4'-P energy: -27.311
bonds (distance) P-C4' energy: -23.560
flat angles C4'-P-C4' energy: -31.921
flat angles P-C4'-P energy: -23.068
tors. eta vs tors. theta energy: -49.720
Dist. restrs. and SS energy: 0.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 192
Temperature: 1.150000
Total energy: -524.155627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.155627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.747590 (E_RNA)
where:
Base-Base interactions energy: -376.880
where: short stacking energy: -147.462
Base-Backbone interact. energy: -0.666
local terms energy: -147.201960
where:
bonds (distance) C4'-P energy: -25.482
bonds (distance) P-C4' energy: -25.584
flat angles C4'-P-C4' energy: -31.932
flat angles P-C4'-P energy: -20.395
tors. eta vs tors. theta energy: -43.810
Dist. restrs. and SS energy: 0.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 192
Temperature: 1.200000
Total energy: -515.798715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.798715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.087471 (E_RNA)
where:
Base-Base interactions energy: -377.313
where: short stacking energy: -148.238
Base-Backbone interact. energy: -0.012
local terms energy: -138.762409
where:
bonds (distance) C4'-P energy: -22.037
bonds (distance) P-C4' energy: -25.574
flat angles C4'-P-C4' energy: -29.413
flat angles P-C4'-P energy: -17.837
tors. eta vs tors. theta energy: -43.902
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 192
Temperature: 1.250000
Total energy: -522.994074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.994074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.536824 (E_RNA)
where:
Base-Base interactions energy: -376.966
where: short stacking energy: -151.254
Base-Backbone interact. energy: -0.003
local terms energy: -146.567566
where:
bonds (distance) C4'-P energy: -25.308
bonds (distance) P-C4' energy: -22.997
flat angles C4'-P-C4' energy: -30.468
flat angles P-C4'-P energy: -20.571
tors. eta vs tors. theta energy: -47.224
Dist. restrs. and SS energy: 0.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 192
Temperature: 1.300000
Total energy: -504.949813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.949813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.388781 (E_RNA)
where:
Base-Base interactions energy: -365.141
where: short stacking energy: -135.141
Base-Backbone interact. energy: -0.225
local terms energy: -140.022737
where:
bonds (distance) C4'-P energy: -24.945
bonds (distance) P-C4' energy: -22.583
flat angles C4'-P-C4' energy: -28.804
flat angles P-C4'-P energy: -20.577
tors. eta vs tors. theta energy: -43.114
Dist. restrs. and SS energy: 0.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 192
Temperature: 1.350000
Total energy: -478.598832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.598832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.308874 (E_RNA)
where:
Base-Base interactions energy: -353.915
where: short stacking energy: -130.586
Base-Backbone interact. energy: -0.249
local terms energy: -125.144422
where:
bonds (distance) C4'-P energy: -12.830
bonds (distance) P-C4' energy: -26.626
flat angles C4'-P-C4' energy: -19.620
flat angles P-C4'-P energy: -23.117
tors. eta vs tors. theta energy: -42.951
Dist. restrs. and SS energy: 0.710 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 193
Temperature: 0.900000
Total energy: -561.822327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.822327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.281863 (E_RNA)
where:
Base-Base interactions energy: -405.938
where: short stacking energy: -165.462
Base-Backbone interact. energy: -0.003
local terms energy: -156.340556
where:
bonds (distance) C4'-P energy: -19.266
bonds (distance) P-C4' energy: -27.389
flat angles C4'-P-C4' energy: -34.285
flat angles P-C4'-P energy: -24.767
tors. eta vs tors. theta energy: -50.634
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 193
Temperature: 0.950000
Total energy: -561.632155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.632155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.748345 (E_RNA)
where:
Base-Base interactions energy: -396.604
where: short stacking energy: -155.472
Base-Backbone interact. energy: -0.009
local terms energy: -165.134928
where:
bonds (distance) C4'-P energy: -28.334
bonds (distance) P-C4' energy: -28.259
flat angles C4'-P-C4' energy: -36.542
flat angles P-C4'-P energy: -21.461
tors. eta vs tors. theta energy: -50.540
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: 3
=====================================
Write number: 193
Temperature: 1.000000
Total energy: -541.484799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.484799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.789483 (E_RNA)
where:
Base-Base interactions energy: -385.431
where: short stacking energy: -151.056
Base-Backbone interact. energy: -0.002
local terms energy: -156.356111
where:
bonds (distance) C4'-P energy: -26.528
bonds (distance) P-C4' energy: -28.709
flat angles C4'-P-C4' energy: -31.666
flat angles P-C4'-P energy: -21.837
tors. eta vs tors. theta energy: -47.615
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 193
Temperature: 1.050000
Total energy: -543.227724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.227724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.432502 (E_RNA)
where:
Base-Base interactions energy: -389.229
where: short stacking energy: -153.045
Base-Backbone interact. energy: -0.112
local terms energy: -154.090934
where:
bonds (distance) C4'-P energy: -27.156
bonds (distance) P-C4' energy: -27.094
flat angles C4'-P-C4' energy: -30.394
flat angles P-C4'-P energy: -22.651
tors. eta vs tors. theta energy: -46.796
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 193
Temperature: 1.100000
Total energy: -546.373228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.373228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.790575 (E_RNA)
where:
Base-Base interactions energy: -388.789
where: short stacking energy: -150.445
Base-Backbone interact. energy: -0.001
local terms energy: -158.001289
where:
bonds (distance) C4'-P energy: -22.598
bonds (distance) P-C4' energy: -29.736
flat angles C4'-P-C4' energy: -34.902
flat angles P-C4'-P energy: -21.899
tors. eta vs tors. theta energy: -48.866
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 193
Temperature: 1.150000
Total energy: -511.162911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.162911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.411777 (E_RNA)
where:
Base-Base interactions energy: -374.255
where: short stacking energy: -139.942
Base-Backbone interact. energy: -0.059
local terms energy: -137.097569
where:
bonds (distance) C4'-P energy: -18.414
bonds (distance) P-C4' energy: -22.134
flat angles C4'-P-C4' energy: -27.701
flat angles P-C4'-P energy: -26.626
tors. eta vs tors. theta energy: -42.223
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 193
Temperature: 1.200000
Total energy: -519.367460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.367460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.012796 (E_RNA)
where:
Base-Base interactions energy: -373.606
where: short stacking energy: -143.958
Base-Backbone interact. energy: -0.003
local terms energy: -146.403756
where:
bonds (distance) C4'-P energy: -27.324
bonds (distance) P-C4' energy: -26.082
flat angles C4'-P-C4' energy: -29.426
flat angles P-C4'-P energy: -19.078
tors. eta vs tors. theta energy: -44.494
Dist. restrs. and SS energy: 0.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 193
Temperature: 1.250000
Total energy: -523.659105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.659105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.240288 (E_RNA)
where:
Base-Base interactions energy: -381.598
where: short stacking energy: -149.512
Base-Backbone interact. energy: -0.054
local terms energy: -142.588225
where:
bonds (distance) C4'-P energy: -16.964
bonds (distance) P-C4' energy: -20.609
flat angles C4'-P-C4' energy: -31.972
flat angles P-C4'-P energy: -23.180
tors. eta vs tors. theta energy: -49.863
Dist. restrs. and SS energy: 0.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 193
Temperature: 1.300000
Total energy: -504.770384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.770384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.384059 (E_RNA)
where:
Base-Base interactions energy: -356.007
where: short stacking energy: -137.412
Base-Backbone interact. energy: -0.005
local terms energy: -149.371692
where:
bonds (distance) C4'-P energy: -30.328
bonds (distance) P-C4' energy: -25.558
flat angles C4'-P-C4' energy: -31.757
flat angles P-C4'-P energy: -18.357
tors. eta vs tors. theta energy: -43.371
Dist. restrs. and SS energy: 0.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 193
Temperature: 1.350000
Total energy: -483.705683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.705683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.471808 (E_RNA)
where:
Base-Base interactions energy: -360.262
where: short stacking energy: -138.469
Base-Backbone interact. energy: -0.007
local terms energy: -124.202367
where:
bonds (distance) C4'-P energy: -24.484
bonds (distance) P-C4' energy: -10.674
flat angles C4'-P-C4' energy: -30.556
flat angles P-C4'-P energy: -15.148
tors. eta vs tors. theta energy: -43.341
Dist. restrs. and SS energy: 0.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 194
Temperature: 0.900000
Total energy: -565.414433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.414433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.466523 (E_RNA)
where:
Base-Base interactions energy: -405.870
where: short stacking energy: -156.361
Base-Backbone interact. energy: -0.004
local terms energy: -159.592401
where:
bonds (distance) C4'-P energy: -30.644
bonds (distance) P-C4' energy: -24.046
flat angles C4'-P-C4' energy: -30.685
flat angles P-C4'-P energy: -26.991
tors. eta vs tors. theta energy: -47.226
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 194
Temperature: 0.950000
Total energy: -551.741447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.741447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.191529 (E_RNA)
where:
Base-Base interactions energy: -390.677
where: short stacking energy: -156.319
Base-Backbone interact. energy: -0.000
local terms energy: -161.513986
where:
bonds (distance) C4'-P energy: -24.738
bonds (distance) P-C4' energy: -34.242
flat angles C4'-P-C4' energy: -32.996
flat angles P-C4'-P energy: -23.746
tors. eta vs tors. theta energy: -45.792
Dist. restrs. and SS energy: 0.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 194
Temperature: 1.000000
Total energy: -553.362557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.362557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.662377 (E_RNA)
where:
Base-Base interactions energy: -398.362
where: short stacking energy: -154.373
Base-Backbone interact. energy: -0.005
local terms energy: -155.295159
where:
bonds (distance) C4'-P energy: -26.135
bonds (distance) P-C4' energy: -31.180
flat angles C4'-P-C4' energy: -31.422
flat angles P-C4'-P energy: -19.055
tors. eta vs tors. theta energy: -47.503
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 194
Temperature: 1.050000
Total energy: -559.329053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.329053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.713370 (E_RNA)
where:
Base-Base interactions energy: -397.300
where: short stacking energy: -154.422
Base-Backbone interact. energy: -0.035
local terms energy: -162.377513
where:
bonds (distance) C4'-P energy: -28.337
bonds (distance) P-C4' energy: -31.965
flat angles C4'-P-C4' energy: -30.618
flat angles P-C4'-P energy: -24.777
tors. eta vs tors. theta energy: -46.680
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 194
Temperature: 1.100000
Total energy: -544.737984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.737984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.039020 (E_RNA)
where:
Base-Base interactions energy: -389.436
where: short stacking energy: -146.517
Base-Backbone interact. energy: -0.001
local terms energy: -155.602190
where:
bonds (distance) C4'-P energy: -30.947
bonds (distance) P-C4' energy: -21.963
flat angles C4'-P-C4' energy: -30.143
flat angles P-C4'-P energy: -22.852
tors. eta vs tors. theta energy: -49.697
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 194
Temperature: 1.150000
Total energy: -512.394174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.394174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.595475 (E_RNA)
where:
Base-Base interactions energy: -368.653
where: short stacking energy: -139.194
Base-Backbone interact. energy: -0.085
local terms energy: -143.857641
where:
bonds (distance) C4'-P energy: -22.479
bonds (distance) P-C4' energy: -24.807
flat angles C4'-P-C4' energy: -31.756
flat angles P-C4'-P energy: -19.302
tors. eta vs tors. theta energy: -45.514
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 194
Temperature: 1.200000
Total energy: -520.132768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.132768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.553622 (E_RNA)
where:
Base-Base interactions energy: -382.496
where: short stacking energy: -149.504
Base-Backbone interact. energy: -0.003
local terms energy: -141.167954
where:
bonds (distance) C4'-P energy: -27.161
bonds (distance) P-C4' energy: -21.611
flat angles C4'-P-C4' energy: -23.952
flat angles P-C4'-P energy: -22.875
tors. eta vs tors. theta energy: -45.568
Dist. restrs. and SS energy: 0.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.113 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 194
Temperature: 1.250000
Total energy: -516.080354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.080354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.044659 (E_RNA)
where:
Base-Base interactions energy: -376.897
where: short stacking energy: -150.891
Base-Backbone interact. energy: -0.495
local terms energy: -139.652349
where:
bonds (distance) C4'-P energy: -19.548
bonds (distance) P-C4' energy: -22.200
flat angles C4'-P-C4' energy: -32.613
flat angles P-C4'-P energy: -16.444
tors. eta vs tors. theta energy: -48.848
Dist. restrs. and SS energy: 0.964 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 194
Temperature: 1.300000
Total energy: -507.073018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.073018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.399594 (E_RNA)
where:
Base-Base interactions energy: -370.566
where: short stacking energy: -145.370
Base-Backbone interact. energy: -0.008
local terms energy: -136.825262
where:
bonds (distance) C4'-P energy: -16.764
bonds (distance) P-C4' energy: -19.351
flat angles C4'-P-C4' energy: -33.617
flat angles P-C4'-P energy: -20.026
tors. eta vs tors. theta energy: -47.067
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 194
Temperature: 1.350000
Total energy: -499.222491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.222491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.684349 (E_RNA)
where:
Base-Base interactions energy: -361.458
where: short stacking energy: -138.982
Base-Backbone interact. energy: -0.042
local terms energy: -138.183714
where:
bonds (distance) C4'-P energy: -24.632
bonds (distance) P-C4' energy: -24.396
flat angles C4'-P-C4' energy: -30.385
flat angles P-C4'-P energy: -14.265
tors. eta vs tors. theta energy: -44.507
Dist. restrs. and SS energy: 0.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 195
Temperature: 0.900000
Total energy: -570.106476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.106476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.689656 (E_RNA)
where:
Base-Base interactions energy: -393.332
where: short stacking energy: -152.656
Base-Backbone interact. energy: -0.009
local terms energy: -177.348793
where:
bonds (distance) C4'-P energy: -30.549
bonds (distance) P-C4' energy: -35.223
flat angles C4'-P-C4' energy: -36.098
flat angles P-C4'-P energy: -25.043
tors. eta vs tors. theta energy: -50.436
Dist. restrs. and SS energy: 0.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 195
Temperature: 0.950000
Total energy: -552.273743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.273743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.837931 (E_RNA)
where:
Base-Base interactions energy: -400.939
where: short stacking energy: -162.285
Base-Backbone interact. energy: -0.011
local terms energy: -151.887681
where:
bonds (distance) C4'-P energy: -22.778
bonds (distance) P-C4' energy: -25.279
flat angles C4'-P-C4' energy: -30.476
flat angles P-C4'-P energy: -25.931
tors. eta vs tors. theta energy: -47.424
Dist. restrs. and SS energy: 0.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 195
Temperature: 1.000000
Total energy: -558.266287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.266287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.782128 (E_RNA)
where:
Base-Base interactions energy: -389.871
where: short stacking energy: -151.588
Base-Backbone interact. energy: -0.001
local terms energy: -170.080801
where:
bonds (distance) C4'-P energy: -30.041
bonds (distance) P-C4' energy: -29.385
flat angles C4'-P-C4' energy: -35.014
flat angles P-C4'-P energy: -25.925
tors. eta vs tors. theta energy: -49.716
Dist. restrs. and SS energy: 0.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.171 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 195
Temperature: 1.050000
Total energy: -547.951222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.951222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.072924 (E_RNA)
where:
Base-Base interactions energy: -389.917
where: short stacking energy: -150.578
Base-Backbone interact. energy: -0.008
local terms energy: -158.147651
where:
bonds (distance) C4'-P energy: -24.221
bonds (distance) P-C4' energy: -27.974
flat angles C4'-P-C4' energy: -35.441
flat angles P-C4'-P energy: -24.652
tors. eta vs tors. theta energy: -45.860
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 195
Temperature: 1.100000
Total energy: -541.874483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.874483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.118165 (E_RNA)
where:
Base-Base interactions energy: -383.056
where: short stacking energy: -144.833
Base-Backbone interact. energy: -0.001
local terms energy: -159.060988
where:
bonds (distance) C4'-P energy: -24.327
bonds (distance) P-C4' energy: -27.859
flat angles C4'-P-C4' energy: -33.538
flat angles P-C4'-P energy: -26.258
tors. eta vs tors. theta energy: -47.080
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 195
Temperature: 1.150000
Total energy: -522.272904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.272904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.716009 (E_RNA)
where:
Base-Base interactions energy: -373.876
where: short stacking energy: -145.497
Base-Backbone interact. energy: -0.314
local terms energy: -148.525855
where:
bonds (distance) C4'-P energy: -21.660
bonds (distance) P-C4' energy: -29.120
flat angles C4'-P-C4' energy: -31.550
flat angles P-C4'-P energy: -19.713
tors. eta vs tors. theta energy: -46.482
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: 195
Temperature: 1.200000
Total energy: -527.904620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.904620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.457020 (E_RNA)
where:
Base-Base interactions energy: -372.526
where: short stacking energy: -141.503
Base-Backbone interact. energy: -0.007
local terms energy: -155.924081
where:
bonds (distance) C4'-P energy: -26.598
bonds (distance) P-C4' energy: -30.842
flat angles C4'-P-C4' energy: -28.776
flat angles P-C4'-P energy: -22.930
tors. eta vs tors. theta energy: -46.779
Dist. restrs. and SS energy: 0.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 195
Temperature: 1.250000
Total energy: -511.736237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.736237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.052512 (E_RNA)
where:
Base-Base interactions energy: -371.760
where: short stacking energy: -137.226
Base-Backbone interact. energy: 3.718
local terms energy: -144.010634
where:
bonds (distance) C4'-P energy: -21.479
bonds (distance) P-C4' energy: -23.852
flat angles C4'-P-C4' energy: -31.441
flat angles P-C4'-P energy: -24.190
tors. eta vs tors. theta energy: -43.048
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 195
Temperature: 1.300000
Total energy: -484.290116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.290116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.907890 (E_RNA)
where:
Base-Base interactions energy: -354.053
where: short stacking energy: -136.922
Base-Backbone interact. energy: -0.003
local terms energy: -130.851815
where:
bonds (distance) C4'-P energy: -24.408
bonds (distance) P-C4' energy: -21.563
flat angles C4'-P-C4' energy: -25.470
flat angles P-C4'-P energy: -12.469
tors. eta vs tors. theta energy: -46.941
Dist. restrs. and SS energy: 0.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 195
Temperature: 1.350000
Total energy: -488.585926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.585926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.906591 (E_RNA)
where:
Base-Base interactions energy: -358.422
where: short stacking energy: -132.950
Base-Backbone interact. energy: -0.001
local terms energy: -130.483845
where:
bonds (distance) C4'-P energy: -19.790
bonds (distance) P-C4' energy: -16.879
flat angles C4'-P-C4' energy: -29.429
flat angles P-C4'-P energy: -18.690
tors. eta vs tors. theta energy: -45.696
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 196
Temperature: 0.900000
Total energy: -563.967321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.967321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.137243 (E_RNA)
where:
Base-Base interactions energy: -399.911
where: short stacking energy: -152.110
Base-Backbone interact. energy: -0.002
local terms energy: -164.224849
where:
bonds (distance) C4'-P energy: -26.820
bonds (distance) P-C4' energy: -32.255
flat angles C4'-P-C4' energy: -34.132
flat angles P-C4'-P energy: -24.620
tors. eta vs tors. theta energy: -46.398
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 196
Temperature: 0.950000
Total energy: -549.895476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.895476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.231055 (E_RNA)
where:
Base-Base interactions energy: -393.966
where: short stacking energy: -159.863
Base-Backbone interact. energy: -0.017
local terms energy: -156.248074
where:
bonds (distance) C4'-P energy: -25.173
bonds (distance) P-C4' energy: -28.783
flat angles C4'-P-C4' energy: -33.649
flat angles P-C4'-P energy: -20.288
tors. eta vs tors. theta energy: -48.356
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 196
Temperature: 1.000000
Total energy: -550.884116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.884116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.053047 (E_RNA)
where:
Base-Base interactions energy: -394.652
where: short stacking energy: -153.551
Base-Backbone interact. energy: -0.240
local terms energy: -157.082653
where:
bonds (distance) C4'-P energy: -25.414
bonds (distance) P-C4' energy: -29.095
flat angles C4'-P-C4' energy: -30.439
flat angles P-C4'-P energy: -22.130
tors. eta vs tors. theta energy: -50.005
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.921 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 196
Temperature: 1.050000
Total energy: -552.108952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.108952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.392174 (E_RNA)
where:
Base-Base interactions energy: -394.501
where: short stacking energy: -157.321
Base-Backbone interact. energy: -0.001
local terms energy: -157.889845
where:
bonds (distance) C4'-P energy: -23.870
bonds (distance) P-C4' energy: -27.901
flat angles C4'-P-C4' energy: -34.066
flat angles P-C4'-P energy: -24.105
tors. eta vs tors. theta energy: -47.947
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 196
Temperature: 1.100000
Total energy: -524.560825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.560825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.850279 (E_RNA)
where:
Base-Base interactions energy: -367.797
where: short stacking energy: -138.493
Base-Backbone interact. energy: -0.388
local terms energy: -156.665629
where:
bonds (distance) C4'-P energy: -26.172
bonds (distance) P-C4' energy: -28.183
flat angles C4'-P-C4' energy: -33.884
flat angles P-C4'-P energy: -21.665
tors. eta vs tors. theta energy: -46.761
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 196
Temperature: 1.150000
Total energy: -541.391445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.391445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.501145 (E_RNA)
where:
Base-Base interactions energy: -384.735
where: short stacking energy: -154.659
Base-Backbone interact. energy: -0.004
local terms energy: -156.762275
where:
bonds (distance) C4'-P energy: -31.733
bonds (distance) P-C4' energy: -24.800
flat angles C4'-P-C4' energy: -31.321
flat angles P-C4'-P energy: -19.678
tors. eta vs tors. theta energy: -49.230
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: 7, replica: 2
=====================================
Write number: 196
Temperature: 1.200000
Total energy: -515.698096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.698096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.260139 (E_RNA)
where:
Base-Base interactions energy: -377.649
where: short stacking energy: -153.407
Base-Backbone interact. energy: -0.188
local terms energy: -138.458295
where:
bonds (distance) C4'-P energy: -18.621
bonds (distance) P-C4' energy: -24.026
flat angles C4'-P-C4' energy: -26.988
flat angles P-C4'-P energy: -21.675
tors. eta vs tors. theta energy: -47.148
Dist. restrs. and SS energy: 0.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 196
Temperature: 1.250000
Total energy: -528.742458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.742458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.259129 (E_RNA)
where:
Base-Base interactions energy: -384.654
where: short stacking energy: -147.730
Base-Backbone interact. energy: -0.003
local terms energy: -144.602139
where:
bonds (distance) C4'-P energy: -21.436
bonds (distance) P-C4' energy: -28.796
flat angles C4'-P-C4' energy: -28.578
flat angles P-C4'-P energy: -19.009
tors. eta vs tors. theta energy: -46.783
Dist. restrs. and SS energy: 0.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 196
Temperature: 1.300000
Total energy: -503.250754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.250754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.642107 (E_RNA)
where:
Base-Base interactions energy: -361.375
where: short stacking energy: -141.061
Base-Backbone interact. energy: -0.013
local terms energy: -142.253532
where:
bonds (distance) C4'-P energy: -19.508
bonds (distance) P-C4' energy: -23.819
flat angles C4'-P-C4' energy: -31.043
flat angles P-C4'-P energy: -23.061
tors. eta vs tors. theta energy: -44.822
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 196
Temperature: 1.350000
Total energy: -460.163245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.163245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.555361 (E_RNA)
where:
Base-Base interactions energy: -338.309
where: short stacking energy: -131.573
Base-Backbone interact. energy: -0.081
local terms energy: -123.165556
where:
bonds (distance) C4'-P energy: -21.313
bonds (distance) P-C4' energy: -14.952
flat angles C4'-P-C4' energy: -31.296
flat angles P-C4'-P energy: -15.737
tors. eta vs tors. theta energy: -39.869
Dist. restrs. and SS energy: 1.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 197
Temperature: 0.900000
Total energy: -557.198135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.198135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.249537 (E_RNA)
where:
Base-Base interactions energy: -400.896
where: short stacking energy: -155.142
Base-Backbone interact. energy: -0.014
local terms energy: -156.339916
where:
bonds (distance) C4'-P energy: -25.962
bonds (distance) P-C4' energy: -25.501
flat angles C4'-P-C4' energy: -32.977
flat angles P-C4'-P energy: -23.425
tors. eta vs tors. theta energy: -48.475
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 197
Temperature: 0.950000
Total energy: -554.764883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.764883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.964336 (E_RNA)
where:
Base-Base interactions energy: -394.085
where: short stacking energy: -154.932
Base-Backbone interact. energy: -0.401
local terms energy: -160.831946
where:
bonds (distance) C4'-P energy: -23.236
bonds (distance) P-C4' energy: -31.252
flat angles C4'-P-C4' energy: -31.614
flat angles P-C4'-P energy: -26.397
tors. eta vs tors. theta energy: -48.333
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 197
Temperature: 1.000000
Total energy: -553.995386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.995386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.245793 (E_RNA)
where:
Base-Base interactions energy: -398.265
where: short stacking energy: -156.864
Base-Backbone interact. energy: -0.003
local terms energy: -155.977506
where:
bonds (distance) C4'-P energy: -28.723
bonds (distance) P-C4' energy: -18.317
flat angles C4'-P-C4' energy: -35.909
flat angles P-C4'-P energy: -26.116
tors. eta vs tors. theta energy: -46.913
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 197
Temperature: 1.050000
Total energy: -537.089292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.089292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.117544 (E_RNA)
where:
Base-Base interactions energy: -385.044
where: short stacking energy: -146.484
Base-Backbone interact. energy: -0.011
local terms energy: -152.062343
where:
bonds (distance) C4'-P energy: -31.514
bonds (distance) P-C4' energy: -23.945
flat angles C4'-P-C4' energy: -30.122
flat angles P-C4'-P energy: -22.347
tors. eta vs tors. theta energy: -44.134
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: 5, replica: 1
=====================================
Write number: 197
Temperature: 1.100000
Total energy: -542.602086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.602086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.736483 (E_RNA)
where:
Base-Base interactions energy: -389.193
where: short stacking energy: -152.282
Base-Backbone interact. energy: -0.017
local terms energy: -153.526402
where:
bonds (distance) C4'-P energy: -22.932
bonds (distance) P-C4' energy: -25.290
flat angles C4'-P-C4' energy: -32.107
flat angles P-C4'-P energy: -26.344
tors. eta vs tors. theta energy: -46.854
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: 6, replica: 2
=====================================
Write number: 197
Temperature: 1.150000
Total energy: -524.318086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.318086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.007118 (E_RNA)
where:
Base-Base interactions energy: -375.787
where: short stacking energy: -150.076
Base-Backbone interact. energy: -0.004
local terms energy: -150.325886
where:
bonds (distance) C4'-P energy: -24.670
bonds (distance) P-C4' energy: -24.303
flat angles C4'-P-C4' energy: -30.740
flat angles P-C4'-P energy: -25.929
tors. eta vs tors. theta energy: -44.684
Dist. restrs. and SS energy: 0.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.110 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 197
Temperature: 1.200000
Total energy: -527.439732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.439732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.689918 (E_RNA)
where:
Base-Base interactions energy: -373.368
where: short stacking energy: -154.193
Base-Backbone interact. energy: -0.053
local terms energy: -154.269528
where:
bonds (distance) C4'-P energy: -20.977
bonds (distance) P-C4' energy: -28.618
flat angles C4'-P-C4' energy: -28.773
flat angles P-C4'-P energy: -24.238
tors. eta vs tors. theta energy: -51.664
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 197
Temperature: 1.250000
Total energy: -509.086229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.086229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.244889 (E_RNA)
where:
Base-Base interactions energy: -370.660
where: short stacking energy: -143.804
Base-Backbone interact. energy: -0.039
local terms energy: -138.699041
where:
bonds (distance) C4'-P energy: -19.507
bonds (distance) P-C4' energy: -26.499
flat angles C4'-P-C4' energy: -28.032
flat angles P-C4'-P energy: -21.249
tors. eta vs tors. theta energy: -43.412
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 197
Temperature: 1.300000
Total energy: -501.117487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.117487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.631710 (E_RNA)
where:
Base-Base interactions energy: -360.427
where: short stacking energy: -135.303
Base-Backbone interact. energy: -0.426
local terms energy: -140.778440
where:
bonds (distance) C4'-P energy: -23.551
bonds (distance) P-C4' energy: -24.599
flat angles C4'-P-C4' energy: -28.420
flat angles P-C4'-P energy: -19.750
tors. eta vs tors. theta energy: -44.458
Dist. restrs. and SS energy: 0.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 197
Temperature: 1.350000
Total energy: -489.978370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.978370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.517065 (E_RNA)
where:
Base-Base interactions energy: -344.855
where: short stacking energy: -127.249
Base-Backbone interact. energy: -0.003
local terms energy: -145.658985
where:
bonds (distance) C4'-P energy: -24.569
bonds (distance) P-C4' energy: -20.136
flat angles C4'-P-C4' energy: -30.793
flat angles P-C4'-P energy: -23.461
tors. eta vs tors. theta energy: -46.700
Dist. restrs. and SS energy: 0.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 198
Temperature: 0.900000
Total energy: -571.641236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.641236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.765670 (E_RNA)
where:
Base-Base interactions energy: -398.004
where: short stacking energy: -155.562
Base-Backbone interact. energy: -0.002
local terms energy: -173.759745
where:
bonds (distance) C4'-P energy: -31.331
bonds (distance) P-C4' energy: -30.152
flat angles C4'-P-C4' energy: -35.999
flat angles P-C4'-P energy: -26.456
tors. eta vs tors. theta energy: -49.822
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 198
Temperature: 0.950000
Total energy: -554.829274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.829274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.609402 (E_RNA)
where:
Base-Base interactions energy: -401.144
where: short stacking energy: -156.184
Base-Backbone interact. energy: -0.003
local terms energy: -154.462653
where:
bonds (distance) C4'-P energy: -23.797
bonds (distance) P-C4' energy: -27.713
flat angles C4'-P-C4' energy: -31.542
flat angles P-C4'-P energy: -21.277
tors. eta vs tors. theta energy: -50.133
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: 3, replica: 8
=====================================
Write number: 198
Temperature: 1.000000
Total energy: -543.134252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.134252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.307067 (E_RNA)
where:
Base-Base interactions energy: -386.431
where: short stacking energy: -157.866
Base-Backbone interact. energy: -0.007
local terms energy: -156.868926
where:
bonds (distance) C4'-P energy: -30.766
bonds (distance) P-C4' energy: -22.871
flat angles C4'-P-C4' energy: -31.094
flat angles P-C4'-P energy: -23.473
tors. eta vs tors. theta energy: -48.664
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 198
Temperature: 1.050000
Total energy: -539.718552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.718552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.137591 (E_RNA)
where:
Base-Base interactions energy: -390.225
where: short stacking energy: -150.314
Base-Backbone interact. energy: -0.003
local terms energy: -149.909554
where:
bonds (distance) C4'-P energy: -27.608
bonds (distance) P-C4' energy: -28.126
flat angles C4'-P-C4' energy: -27.625
flat angles P-C4'-P energy: -19.328
tors. eta vs tors. theta energy: -47.222
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 198
Temperature: 1.100000
Total energy: -532.561545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.561545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.840984 (E_RNA)
where:
Base-Base interactions energy: -383.688
where: short stacking energy: -148.016
Base-Backbone interact. energy: 0.264
local terms energy: -149.416653
where:
bonds (distance) C4'-P energy: -27.531
bonds (distance) P-C4' energy: -30.248
flat angles C4'-P-C4' energy: -28.105
flat angles P-C4'-P energy: -20.711
tors. eta vs tors. theta energy: -42.822
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 198
Temperature: 1.150000
Total energy: -522.588144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.588144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.887422 (E_RNA)
where:
Base-Base interactions energy: -376.121
where: short stacking energy: -148.106
Base-Backbone interact. energy: -0.003
local terms energy: -146.763580
where:
bonds (distance) C4'-P energy: -25.103
bonds (distance) P-C4' energy: -22.995
flat angles C4'-P-C4' energy: -30.741
flat angles P-C4'-P energy: -21.999
tors. eta vs tors. theta energy: -45.925
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 198
Temperature: 1.200000
Total energy: -527.471490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.471490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.667053 (E_RNA)
where:
Base-Base interactions energy: -372.312
where: short stacking energy: -146.933
Base-Backbone interact. energy: -0.043
local terms energy: -155.312475
where:
bonds (distance) C4'-P energy: -26.459
bonds (distance) P-C4' energy: -33.330
flat angles C4'-P-C4' energy: -29.837
flat angles P-C4'-P energy: -19.178
tors. eta vs tors. theta energy: -46.507
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 198
Temperature: 1.250000
Total energy: -503.250112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.250112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.506910 (E_RNA)
where:
Base-Base interactions energy: -364.289
where: short stacking energy: -140.767
Base-Backbone interact. energy: -0.333
local terms energy: -138.884455
where:
bonds (distance) C4'-P energy: -23.765
bonds (distance) P-C4' energy: -20.997
flat angles C4'-P-C4' energy: -31.634
flat angles P-C4'-P energy: -18.557
tors. eta vs tors. theta energy: -43.931
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 198
Temperature: 1.300000
Total energy: -494.927769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.927769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.272320 (E_RNA)
where:
Base-Base interactions energy: -358.354
where: short stacking energy: -133.755
Base-Backbone interact. energy: -0.608
local terms energy: -136.668128
where:
bonds (distance) C4'-P energy: -20.338
bonds (distance) P-C4' energy: -25.087
flat angles C4'-P-C4' energy: -29.715
flat angles P-C4'-P energy: -18.964
tors. eta vs tors. theta energy: -42.564
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 198
Temperature: 1.350000
Total energy: -486.010090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.010090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.466820 (E_RNA)
where:
Base-Base interactions energy: -351.815
where: short stacking energy: -137.401
Base-Backbone interact. energy: -0.037
local terms energy: -134.614656
where:
bonds (distance) C4'-P energy: -29.124
bonds (distance) P-C4' energy: -14.006
flat angles C4'-P-C4' energy: -27.486
flat angles P-C4'-P energy: -18.686
tors. eta vs tors. theta energy: -45.313
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: 1, replica: 7
=====================================
Write number: 199
Temperature: 0.900000
Total energy: -567.259415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.259415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.369644 (E_RNA)
where:
Base-Base interactions energy: -400.851
where: short stacking energy: -160.949
Base-Backbone interact. energy: -0.001
local terms energy: -166.517933
where:
bonds (distance) C4'-P energy: -31.799
bonds (distance) P-C4' energy: -31.268
flat angles C4'-P-C4' energy: -31.735
flat angles P-C4'-P energy: -23.786
tors. eta vs tors. theta energy: -47.930
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 199
Temperature: 0.950000
Total energy: -563.399679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.399679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.576407 (E_RNA)
where:
Base-Base interactions energy: -400.281
where: short stacking energy: -157.285
Base-Backbone interact. energy: -0.002
local terms energy: -163.293515
where:
bonds (distance) C4'-P energy: -28.923
bonds (distance) P-C4' energy: -28.398
flat angles C4'-P-C4' energy: -33.477
flat angles P-C4'-P energy: -23.888
tors. eta vs tors. theta energy: -48.608
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 199
Temperature: 1.000000
Total energy: -552.935184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.935184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.134524 (E_RNA)
where:
Base-Base interactions energy: -400.707
where: short stacking energy: -155.805
Base-Backbone interact. energy: -0.003
local terms energy: -152.424697
where:
bonds (distance) C4'-P energy: -20.406
bonds (distance) P-C4' energy: -29.309
flat angles C4'-P-C4' energy: -33.140
flat angles P-C4'-P energy: -21.449
tors. eta vs tors. theta energy: -48.120
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: 4
=====================================
Write number: 199
Temperature: 1.050000
Total energy: -546.058323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.058323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.195125 (E_RNA)
where:
Base-Base interactions energy: -392.726
where: short stacking energy: -156.246
Base-Backbone interact. energy: -0.002
local terms energy: -153.467419
where:
bonds (distance) C4'-P energy: -30.092
bonds (distance) P-C4' energy: -21.824
flat angles C4'-P-C4' energy: -29.066
flat angles P-C4'-P energy: -24.738
tors. eta vs tors. theta energy: -47.748
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 199
Temperature: 1.100000
Total energy: -541.227860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.227860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.109807 (E_RNA)
where:
Base-Base interactions energy: -385.194
where: short stacking energy: -142.146
Base-Backbone interact. energy: -0.058
local terms energy: -156.857996
where:
bonds (distance) C4'-P energy: -31.008
bonds (distance) P-C4' energy: -25.199
flat angles C4'-P-C4' energy: -28.513
flat angles P-C4'-P energy: -23.694
tors. eta vs tors. theta energy: -48.444
Dist. restrs. and SS energy: 0.882 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 199
Temperature: 1.150000
Total energy: -530.250999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.250999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.540552 (E_RNA)
where:
Base-Base interactions energy: -382.995
where: short stacking energy: -150.154
Base-Backbone interact. energy: -0.606
local terms energy: -146.939556
where:
bonds (distance) C4'-P energy: -25.832
bonds (distance) P-C4' energy: -29.984
flat angles C4'-P-C4' energy: -21.403
flat angles P-C4'-P energy: -24.605
tors. eta vs tors. theta energy: -45.116
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: 3
=====================================
Write number: 199
Temperature: 1.200000
Total energy: -517.043041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.043041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.296521 (E_RNA)
where:
Base-Base interactions energy: -367.648
where: short stacking energy: -144.483
Base-Backbone interact. energy: -0.002
local terms energy: -149.646120
where:
bonds (distance) C4'-P energy: -25.643
bonds (distance) P-C4' energy: -28.130
flat angles C4'-P-C4' energy: -25.868
flat angles P-C4'-P energy: -23.795
tors. eta vs tors. theta energy: -46.211
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 199
Temperature: 1.250000
Total energy: -513.643442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.643442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.845326 (E_RNA)
where:
Base-Base interactions energy: -377.744
where: short stacking energy: -143.498
Base-Backbone interact. energy: -0.134
local terms energy: -135.967554
where:
bonds (distance) C4'-P energy: -19.864
bonds (distance) P-C4' energy: -24.313
flat angles C4'-P-C4' energy: -27.443
flat angles P-C4'-P energy: -21.344
tors. eta vs tors. theta energy: -43.004
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 199
Temperature: 1.300000
Total energy: -490.134918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.134918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.365822 (E_RNA)
where:
Base-Base interactions energy: -355.923
where: short stacking energy: -136.458
Base-Backbone interact. energy: -0.126
local terms energy: -134.316582
where:
bonds (distance) C4'-P energy: -17.388
bonds (distance) P-C4' energy: -27.351
flat angles C4'-P-C4' energy: -30.034
flat angles P-C4'-P energy: -15.887
tors. eta vs tors. theta energy: -43.657
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 199
Temperature: 1.350000
Total energy: -500.639080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.639080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.255683 (E_RNA)
where:
Base-Base interactions energy: -357.504
where: short stacking energy: -141.677
Base-Backbone interact. energy: -0.007
local terms energy: -143.744663
where:
bonds (distance) C4'-P energy: -20.890
bonds (distance) P-C4' energy: -25.276
flat angles C4'-P-C4' energy: -28.803
flat angles P-C4'-P energy: -22.450
tors. eta vs tors. theta energy: -46.327
Dist. restrs. and SS energy: 0.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 200
Temperature: 0.900000
Total energy: -567.691426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.691426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.868706 (E_RNA)
where:
Base-Base interactions energy: -405.192
where: short stacking energy: -164.831
Base-Backbone interact. energy: -0.001
local terms energy: -162.675719
where:
bonds (distance) C4'-P energy: -25.163
bonds (distance) P-C4' energy: -24.180
flat angles C4'-P-C4' energy: -34.536
flat angles P-C4'-P energy: -27.268
tors. eta vs tors. theta energy: -51.529
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: 8
=====================================
Write number: 200
Temperature: 0.950000
Total energy: -555.436660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.436660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.781752 (E_RNA)
where:
Base-Base interactions energy: -395.880
where: short stacking energy: -154.828
Base-Backbone interact. energy: -0.051
local terms energy: -159.850811
where:
bonds (distance) C4'-P energy: -31.388
bonds (distance) P-C4' energy: -25.359
flat angles C4'-P-C4' energy: -31.520
flat angles P-C4'-P energy: -22.527
tors. eta vs tors. theta energy: -49.057
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 200
Temperature: 1.000000
Total energy: -554.608456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.608456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.419541 (E_RNA)
where:
Base-Base interactions energy: -399.699
where: short stacking energy: -154.056
Base-Backbone interact. energy: -0.123
local terms energy: -155.597425
where:
bonds (distance) C4'-P energy: -22.831
bonds (distance) P-C4' energy: -32.207
flat angles C4'-P-C4' energy: -27.956
flat angles P-C4'-P energy: -21.428
tors. eta vs tors. theta energy: -51.176
Dist. restrs. and SS energy: 0.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 200
Temperature: 1.050000
Total energy: -540.682239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.682239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.136582 (E_RNA)
where:
Base-Base interactions energy: -380.422
where: short stacking energy: -149.075
Base-Backbone interact. energy: -0.017
local terms energy: -160.697383
where:
bonds (distance) C4'-P energy: -28.075
bonds (distance) P-C4' energy: -31.765
flat angles C4'-P-C4' energy: -30.528
flat angles P-C4'-P energy: -23.221
tors. eta vs tors. theta energy: -47.109
Dist. restrs. and SS energy: 0.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 200
Temperature: 1.100000
Total energy: -539.195033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.195033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.503121 (E_RNA)
where:
Base-Base interactions energy: -384.021
where: short stacking energy: -151.858
Base-Backbone interact. energy: -0.001
local terms energy: -155.480770
where:
bonds (distance) C4'-P energy: -30.208
bonds (distance) P-C4' energy: -23.073
flat angles C4'-P-C4' energy: -31.263
flat angles P-C4'-P energy: -23.323
tors. eta vs tors. theta energy: -47.613
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 200
Temperature: 1.150000
Total energy: -525.122184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.122184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.368924 (E_RNA)
where:
Base-Base interactions energy: -379.666
where: short stacking energy: -150.301
Base-Backbone interact. energy: -0.014
local terms energy: -145.689385
where:
bonds (distance) C4'-P energy: -20.674
bonds (distance) P-C4' energy: -28.991
flat angles C4'-P-C4' energy: -31.791
flat angles P-C4'-P energy: -21.727
tors. eta vs tors. theta energy: -42.505
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 200
Temperature: 1.200000
Total energy: -499.628929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.628929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.742736 (E_RNA)
where:
Base-Base interactions energy: -360.660
where: short stacking energy: -136.176
Base-Backbone interact. energy: -0.139
local terms energy: -138.944043
where:
bonds (distance) C4'-P energy: -24.214
bonds (distance) P-C4' energy: -31.264
flat angles C4'-P-C4' energy: -22.589
flat angles P-C4'-P energy: -21.195
tors. eta vs tors. theta energy: -39.680
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 200
Temperature: 1.250000
Total energy: -506.242821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.242821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.669921 (E_RNA)
where:
Base-Base interactions energy: -367.598
where: short stacking energy: -139.545
Base-Backbone interact. energy: -0.232
local terms energy: -139.529107
where:
bonds (distance) C4'-P energy: -19.802
bonds (distance) P-C4' energy: -21.699
flat angles C4'-P-C4' energy: -30.104
flat angles P-C4'-P energy: -23.138
tors. eta vs tors. theta energy: -44.787
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 200
Temperature: 1.300000
Total energy: -506.624568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.624568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.223350 (E_RNA)
where:
Base-Base interactions energy: -363.735
where: short stacking energy: -145.409
Base-Backbone interact. energy: -0.586
local terms energy: -142.902210
where:
bonds (distance) C4'-P energy: -29.778
bonds (distance) P-C4' energy: -21.672
flat angles C4'-P-C4' energy: -24.676
flat angles P-C4'-P energy: -23.084
tors. eta vs tors. theta energy: -43.691
Dist. restrs. and SS energy: 0.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 200
Temperature: 1.350000
Total energy: -514.193971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.193971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.553778 (E_RNA)
where:
Base-Base interactions energy: -360.980
where: short stacking energy: -142.899
Base-Backbone interact. energy: -0.092
local terms energy: -153.481505
where:
bonds (distance) C4'-P energy: -26.025
bonds (distance) P-C4' energy: -26.372
flat angles C4'-P-C4' energy: -32.705
flat angles P-C4'-P energy: -20.047
tors. eta vs tors. theta energy: -48.334
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 201
Temperature: 0.900000
Total energy: -566.074935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.074935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.246095 (E_RNA)
where:
Base-Base interactions energy: -401.067
where: short stacking energy: -156.731
Base-Backbone interact. energy: -0.001
local terms energy: -165.178582
where:
bonds (distance) C4'-P energy: -25.203
bonds (distance) P-C4' energy: -29.878
flat angles C4'-P-C4' energy: -31.979
flat angles P-C4'-P energy: -25.958
tors. eta vs tors. theta energy: -52.161
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: 4
=====================================
Write number: 201
Temperature: 0.950000
Total energy: -552.351818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.351818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.800408 (E_RNA)
where:
Base-Base interactions energy: -391.943
where: short stacking energy: -158.904
Base-Backbone interact. energy: -0.127
local terms energy: -160.729789
where:
bonds (distance) C4'-P energy: -30.513
bonds (distance) P-C4' energy: -28.720
flat angles C4'-P-C4' energy: -29.623
flat angles P-C4'-P energy: -24.859
tors. eta vs tors. theta energy: -47.015
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 201
Temperature: 1.000000
Total energy: -548.833479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.833479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.317546 (E_RNA)
where:
Base-Base interactions energy: -394.854
where: short stacking energy: -154.681
Base-Backbone interact. energy: -0.000
local terms energy: -154.462732
where:
bonds (distance) C4'-P energy: -28.024
bonds (distance) P-C4' energy: -24.958
flat angles C4'-P-C4' energy: -30.214
flat angles P-C4'-P energy: -23.316
tors. eta vs tors. theta energy: -47.950
Dist. restrs. and SS energy: 0.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 201
Temperature: 1.050000
Total energy: -545.354357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.354357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.571914 (E_RNA)
where:
Base-Base interactions energy: -389.482
where: short stacking energy: -152.424
Base-Backbone interact. energy: -0.001
local terms energy: -156.089133
where:
bonds (distance) C4'-P energy: -24.964
bonds (distance) P-C4' energy: -25.730
flat angles C4'-P-C4' energy: -34.095
flat angles P-C4'-P energy: -24.274
tors. eta vs tors. theta energy: -47.026
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 201
Temperature: 1.100000
Total energy: -532.520292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.520292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.749245 (E_RNA)
where:
Base-Base interactions energy: -377.770
where: short stacking energy: -149.684
Base-Backbone interact. energy: -0.008
local terms energy: -154.971040
where:
bonds (distance) C4'-P energy: -29.050
bonds (distance) P-C4' energy: -24.213
flat angles C4'-P-C4' energy: -32.017
flat angles P-C4'-P energy: -24.342
tors. eta vs tors. theta energy: -45.348
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: 201
Temperature: 1.150000
Total energy: -519.493503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.493503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.588862 (E_RNA)
where:
Base-Base interactions energy: -379.427
where: short stacking energy: -147.030
Base-Backbone interact. energy: -0.020
local terms energy: -140.524100
where:
bonds (distance) C4'-P energy: -22.183
bonds (distance) P-C4' energy: -25.262
flat angles C4'-P-C4' energy: -28.761
flat angles P-C4'-P energy: -16.952
tors. eta vs tors. theta energy: -47.366
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 201
Temperature: 1.200000
Total energy: -498.366795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.366795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.468017 (E_RNA)
where:
Base-Base interactions energy: -370.124
where: short stacking energy: -141.864
Base-Backbone interact. energy: -0.684
local terms energy: -127.659698
where:
bonds (distance) C4'-P energy: -24.295
bonds (distance) P-C4' energy: -18.836
flat angles C4'-P-C4' energy: -24.086
flat angles P-C4'-P energy: -18.475
tors. eta vs tors. theta energy: -41.967
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 201
Temperature: 1.250000
Total energy: -506.996441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.996441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.587429 (E_RNA)
where:
Base-Base interactions energy: -364.790
where: short stacking energy: -138.669
Base-Backbone interact. energy: 0.244
local terms energy: -143.041368
where:
bonds (distance) C4'-P energy: -20.972
bonds (distance) P-C4' energy: -27.693
flat angles C4'-P-C4' energy: -30.553
flat angles P-C4'-P energy: -20.085
tors. eta vs tors. theta energy: -43.739
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: 9, replica: 3
=====================================
Write number: 201
Temperature: 1.300000
Total energy: -496.281161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.281161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.916728 (E_RNA)
where:
Base-Base interactions energy: -362.615
where: short stacking energy: -138.942
Base-Backbone interact. energy: -0.157
local terms energy: -135.055557
where:
bonds (distance) C4'-P energy: -27.212
bonds (distance) P-C4' energy: -20.661
flat angles C4'-P-C4' energy: -23.356
flat angles P-C4'-P energy: -20.785
tors. eta vs tors. theta energy: -43.041
Dist. restrs. and SS energy: 0.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.911 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 201
Temperature: 1.350000
Total energy: -494.298999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.298999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.787249 (E_RNA)
where:
Base-Base interactions energy: -355.022
where: short stacking energy: -132.743
Base-Backbone interact. energy: -0.006
local terms energy: -139.760386
where:
bonds (distance) C4'-P energy: -24.136
bonds (distance) P-C4' energy: -28.839
flat angles C4'-P-C4' energy: -29.254
flat angles P-C4'-P energy: -15.161
tors. eta vs tors. theta energy: -42.370
Dist. restrs. and SS energy: 0.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 202
Temperature: 0.900000
Total energy: -571.039999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.039999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.199258 (E_RNA)
where:
Base-Base interactions energy: -405.182
where: short stacking energy: -158.110
Base-Backbone interact. energy: -0.043
local terms energy: -166.416880
where:
bonds (distance) C4'-P energy: -27.248
bonds (distance) P-C4' energy: -29.724
flat angles C4'-P-C4' energy: -33.608
flat angles P-C4'-P energy: -25.376
tors. eta vs tors. theta energy: -50.461
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 202
Temperature: 0.950000
Total energy: -561.773144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.773144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.089470 (E_RNA)
where:
Base-Base interactions energy: -402.309
where: short stacking energy: -167.090
Base-Backbone interact. energy: -0.239
local terms energy: -160.810891
where:
bonds (distance) C4'-P energy: -29.373
bonds (distance) P-C4' energy: -27.290
flat angles C4'-P-C4' energy: -30.644
flat angles P-C4'-P energy: -24.952
tors. eta vs tors. theta energy: -48.552
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.269 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 202
Temperature: 1.000000
Total energy: -546.472548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.472548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.575540 (E_RNA)
where:
Base-Base interactions energy: -399.028
where: short stacking energy: -153.753
Base-Backbone interact. energy: -0.002
local terms energy: -147.545932
where:
bonds (distance) C4'-P energy: -25.530
bonds (distance) P-C4' energy: -19.105
flat angles C4'-P-C4' energy: -31.895
flat angles P-C4'-P energy: -24.552
tors. eta vs tors. theta energy: -46.463
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 202
Temperature: 1.050000
Total energy: -544.341888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.341888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.762173 (E_RNA)
where:
Base-Base interactions energy: -382.352
where: short stacking energy: -139.550
Base-Backbone interact. energy: -0.239
local terms energy: -162.171185
where:
bonds (distance) C4'-P energy: -30.183
bonds (distance) P-C4' energy: -30.747
flat angles C4'-P-C4' energy: -28.512
flat angles P-C4'-P energy: -26.414
tors. eta vs tors. theta energy: -46.315
Dist. restrs. and SS energy: 0.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 202
Temperature: 1.100000
Total energy: -529.311492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.311492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.377511 (E_RNA)
where:
Base-Base interactions energy: -383.526
where: short stacking energy: -149.118
Base-Backbone interact. energy: -0.052
local terms energy: -145.799480
where:
bonds (distance) C4'-P energy: -24.314
bonds (distance) P-C4' energy: -28.898
flat angles C4'-P-C4' energy: -25.620
flat angles P-C4'-P energy: -19.427
tors. eta vs tors. theta energy: -47.541
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 202
Temperature: 1.150000
Total energy: -538.091786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.091786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.287273 (E_RNA)
where:
Base-Base interactions energy: -386.313
where: short stacking energy: -149.747
Base-Backbone interact. energy: -0.167
local terms energy: -151.889406
where:
bonds (distance) C4'-P energy: -27.634
bonds (distance) P-C4' energy: -29.440
flat angles C4'-P-C4' energy: -31.449
flat angles P-C4'-P energy: -16.408
tors. eta vs tors. theta energy: -46.959
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 202
Temperature: 1.200000
Total energy: -515.362188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.362188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.851163 (E_RNA)
where:
Base-Base interactions energy: -374.112
where: short stacking energy: -142.358
Base-Backbone interact. energy: 0.078
local terms energy: -141.816919
where:
bonds (distance) C4'-P energy: -22.568
bonds (distance) P-C4' energy: -23.814
flat angles C4'-P-C4' energy: -31.530
flat angles P-C4'-P energy: -21.197
tors. eta vs tors. theta energy: -42.708
Dist. restrs. and SS energy: 0.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 202
Temperature: 1.250000
Total energy: -486.290543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.290543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.724068 (E_RNA)
where:
Base-Base interactions energy: -359.971
where: short stacking energy: -135.399
Base-Backbone interact. energy: -0.018
local terms energy: -126.743033
where:
bonds (distance) C4'-P energy: -25.445
bonds (distance) P-C4' energy: -15.935
flat angles C4'-P-C4' energy: -28.484
flat angles P-C4'-P energy: -14.660
tors. eta vs tors. theta energy: -42.219
Dist. restrs. and SS energy: 0.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 202
Temperature: 1.300000
Total energy: -479.889829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.889829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.483205 (E_RNA)
where:
Base-Base interactions energy: -347.019
where: short stacking energy: -134.012
Base-Backbone interact. energy: -0.008
local terms energy: -133.456102
where:
bonds (distance) C4'-P energy: -21.183
bonds (distance) P-C4' energy: -23.543
flat angles C4'-P-C4' energy: -31.105
flat angles P-C4'-P energy: -15.981
tors. eta vs tors. theta energy: -41.645
Dist. restrs. and SS energy: 0.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 202
Temperature: 1.350000
Total energy: -488.568662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.568662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.857507 (E_RNA)
where:
Base-Base interactions energy: -346.835
where: short stacking energy: -126.491
Base-Backbone interact. energy: -0.077
local terms energy: -142.110809
where:
bonds (distance) C4'-P energy: -23.823
bonds (distance) P-C4' energy: -24.765
flat angles C4'-P-C4' energy: -31.422
flat angles P-C4'-P energy: -21.485
tors. eta vs tors. theta energy: -40.615
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 203
Temperature: 0.900000
Total energy: -556.456075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.456075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.700201 (E_RNA)
where:
Base-Base interactions energy: -397.360
where: short stacking energy: -154.363
Base-Backbone interact. energy: -0.003
local terms energy: -159.337919
where:
bonds (distance) C4'-P energy: -26.920
bonds (distance) P-C4' energy: -29.736
flat angles C4'-P-C4' energy: -31.343
flat angles P-C4'-P energy: -23.600
tors. eta vs tors. theta energy: -47.740
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: 203
Temperature: 0.950000
Total energy: -556.939692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.939692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.084165 (E_RNA)
where:
Base-Base interactions energy: -401.234
where: short stacking energy: -158.950
Base-Backbone interact. energy: -0.006
local terms energy: -155.843689
where:
bonds (distance) C4'-P energy: -28.297
bonds (distance) P-C4' energy: -22.767
flat angles C4'-P-C4' energy: -32.590
flat angles P-C4'-P energy: -24.396
tors. eta vs tors. theta energy: -47.793
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 203
Temperature: 1.000000
Total energy: -554.149647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.149647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.749781 (E_RNA)
where:
Base-Base interactions energy: -403.792
where: short stacking energy: -154.475
Base-Backbone interact. energy: -0.643
local terms energy: -151.766875
where:
bonds (distance) C4'-P energy: -25.007
bonds (distance) P-C4' energy: -27.943
flat angles C4'-P-C4' energy: -29.849
flat angles P-C4'-P energy: -19.984
tors. eta vs tors. theta energy: -48.983
Dist. restrs. and SS energy: 0.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.453 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 203
Temperature: 1.050000
Total energy: -548.056843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.056843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.184353 (E_RNA)
where:
Base-Base interactions energy: -389.559
where: short stacking energy: -153.603
Base-Backbone interact. energy: -0.038
local terms energy: -158.586871
where:
bonds (distance) C4'-P energy: -26.182
bonds (distance) P-C4' energy: -32.117
flat angles C4'-P-C4' energy: -32.645
flat angles P-C4'-P energy: -22.290
tors. eta vs tors. theta energy: -45.353
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 203
Temperature: 1.100000
Total energy: -543.294591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.294591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.299750 (E_RNA)
where:
Base-Base interactions energy: -390.923
where: short stacking energy: -160.229
Base-Backbone interact. energy: -0.004
local terms energy: -153.373246
where:
bonds (distance) C4'-P energy: -26.127
bonds (distance) P-C4' energy: -25.070
flat angles C4'-P-C4' energy: -30.310
flat angles P-C4'-P energy: -22.096
tors. eta vs tors. theta energy: -49.770
Dist. restrs. and SS energy: 1.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 203
Temperature: 1.150000
Total energy: -526.048618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.048618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.816802 (E_RNA)
where:
Base-Base interactions energy: -378.979
where: short stacking energy: -149.653
Base-Backbone interact. energy: -0.001
local terms energy: -147.837013
where:
bonds (distance) C4'-P energy: -26.548
bonds (distance) P-C4' energy: -19.557
flat angles C4'-P-C4' energy: -31.557
flat angles P-C4'-P energy: -26.138
tors. eta vs tors. theta energy: -44.036
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: 7, replica: 6
=====================================
Write number: 203
Temperature: 1.200000
Total energy: -509.886403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.886403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.235362 (E_RNA)
where:
Base-Base interactions energy: -374.489
where: short stacking energy: -145.210
Base-Backbone interact. energy: -0.019
local terms energy: -135.726905
where:
bonds (distance) C4'-P energy: -23.615
bonds (distance) P-C4' energy: -19.818
flat angles C4'-P-C4' energy: -26.395
flat angles P-C4'-P energy: -19.567
tors. eta vs tors. theta energy: -46.333
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 203
Temperature: 1.250000
Total energy: -519.389845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.389845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.592621 (E_RNA)
where:
Base-Base interactions energy: -373.227
where: short stacking energy: -146.902
Base-Backbone interact. energy: -0.017
local terms energy: -148.030097
where:
bonds (distance) C4'-P energy: -27.668
bonds (distance) P-C4' energy: -19.932
flat angles C4'-P-C4' energy: -30.025
flat angles P-C4'-P energy: -22.567
tors. eta vs tors. theta energy: -47.838
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.682 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 203
Temperature: 1.300000
Total energy: -493.658625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.658625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.089885 (E_RNA)
where:
Base-Base interactions energy: -353.688
where: short stacking energy: -137.704
Base-Backbone interact. energy: -0.067
local terms energy: -140.334229
where:
bonds (distance) C4'-P energy: -27.789
bonds (distance) P-C4' energy: -20.864
flat angles C4'-P-C4' energy: -28.732
flat angles P-C4'-P energy: -22.643
tors. eta vs tors. theta energy: -40.306
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 203
Temperature: 1.350000
Total energy: -488.791553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.791553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.077315 (E_RNA)
where:
Base-Base interactions energy: -363.493
where: short stacking energy: -137.582
Base-Backbone interact. energy: -0.488
local terms energy: -125.096374
where:
bonds (distance) C4'-P energy: -15.929
bonds (distance) P-C4' energy: -25.768
flat angles C4'-P-C4' energy: -25.559
flat angles P-C4'-P energy: -14.682
tors. eta vs tors. theta energy: -43.159
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 204
Temperature: 0.900000
Total energy: -571.100587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.100587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.256028 (E_RNA)
where:
Base-Base interactions energy: -410.112
where: short stacking energy: -165.515
Base-Backbone interact. energy: -0.003
local terms energy: -161.727288
where:
bonds (distance) C4'-P energy: -25.654
bonds (distance) P-C4' energy: -26.473
flat angles C4'-P-C4' energy: -33.596
flat angles P-C4'-P energy: -23.985
tors. eta vs tors. theta energy: -52.019
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 204
Temperature: 0.950000
Total energy: -557.799357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.799357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.367289 (E_RNA)
where:
Base-Base interactions energy: -395.969
where: short stacking energy: -156.460
Base-Backbone interact. energy: -0.016
local terms energy: -163.188548
where:
bonds (distance) C4'-P energy: -28.278
bonds (distance) P-C4' energy: -28.365
flat angles C4'-P-C4' energy: -33.686
flat angles P-C4'-P energy: -21.984
tors. eta vs tors. theta energy: -50.875
Dist. restrs. and SS energy: 0.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.806 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 204
Temperature: 1.000000
Total energy: -554.358680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.358680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.776733 (E_RNA)
where:
Base-Base interactions energy: -396.881
where: short stacking energy: -155.933
Base-Backbone interact. energy: -0.081
local terms energy: -157.815166
where:
bonds (distance) C4'-P energy: -30.591
bonds (distance) P-C4' energy: -26.155
flat angles C4'-P-C4' energy: -29.175
flat angles P-C4'-P energy: -24.252
tors. eta vs tors. theta energy: -47.642
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 204
Temperature: 1.050000
Total energy: -542.832248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.832248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.258297 (E_RNA)
where:
Base-Base interactions energy: -398.239
where: short stacking energy: -159.333
Base-Backbone interact. energy: -0.013
local terms energy: -145.006245
where:
bonds (distance) C4'-P energy: -17.255
bonds (distance) P-C4' energy: -22.222
flat angles C4'-P-C4' energy: -34.647
flat angles P-C4'-P energy: -23.735
tors. eta vs tors. theta energy: -47.147
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 204
Temperature: 1.100000
Total energy: -540.131385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.131385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.311551 (E_RNA)
where:
Base-Base interactions energy: -388.132
where: short stacking energy: -148.949
Base-Backbone interact. energy: -0.280
local terms energy: -153.669623
where:
bonds (distance) C4'-P energy: -21.774
bonds (distance) P-C4' energy: -26.869
flat angles C4'-P-C4' energy: -33.954
flat angles P-C4'-P energy: -22.037
tors. eta vs tors. theta energy: -49.036
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.770 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 204
Temperature: 1.150000
Total energy: -526.869841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.869841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.121123 (E_RNA)
where:
Base-Base interactions energy: -385.515
where: short stacking energy: -151.416
Base-Backbone interact. energy: -0.016
local terms energy: -141.590859
where:
bonds (distance) C4'-P energy: -27.402
bonds (distance) P-C4' energy: -25.246
flat angles C4'-P-C4' energy: -26.198
flat angles P-C4'-P energy: -15.996
tors. eta vs tors. theta energy: -46.749
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 204
Temperature: 1.200000
Total energy: -504.609502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.609502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.900419 (E_RNA)
where:
Base-Base interactions energy: -370.063
where: short stacking energy: -137.106
Base-Backbone interact. energy: -0.006
local terms energy: -134.830577
where:
bonds (distance) C4'-P energy: -20.038
bonds (distance) P-C4' energy: -23.964
flat angles C4'-P-C4' energy: -28.951
flat angles P-C4'-P energy: -20.939
tors. eta vs tors. theta energy: -40.938
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 204
Temperature: 1.250000
Total energy: -504.857004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.857004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.206735 (E_RNA)
where:
Base-Base interactions energy: -373.704
where: short stacking energy: -144.278
Base-Backbone interact. energy: -0.316
local terms energy: -131.187095
where:
bonds (distance) C4'-P energy: -18.357
bonds (distance) P-C4' energy: -19.901
flat angles C4'-P-C4' energy: -29.495
flat angles P-C4'-P energy: -19.918
tors. eta vs tors. theta energy: -43.515
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 204
Temperature: 1.300000
Total energy: -493.357473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.357473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.326147 (E_RNA)
where:
Base-Base interactions energy: -345.311
where: short stacking energy: -138.532
Base-Backbone interact. energy: -0.004
local terms energy: -149.011738
where:
bonds (distance) C4'-P energy: -28.414
bonds (distance) P-C4' energy: -22.769
flat angles C4'-P-C4' energy: -31.213
flat angles P-C4'-P energy: -23.342
tors. eta vs tors. theta energy: -43.273
Dist. restrs. and SS energy: 0.969 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 204
Temperature: 1.350000
Total energy: -490.499204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.499204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.900215 (E_RNA)
where:
Base-Base interactions energy: -363.771
where: short stacking energy: -141.505
Base-Backbone interact. energy: -0.004
local terms energy: -127.125642
where:
bonds (distance) C4'-P energy: -15.804
bonds (distance) P-C4' energy: -13.292
flat angles C4'-P-C4' energy: -28.934
flat angles P-C4'-P energy: -21.979
tors. eta vs tors. theta energy: -47.117
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 205
Temperature: 0.900000
Total energy: -565.075391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.075391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.301900 (E_RNA)
where:
Base-Base interactions energy: -398.730
where: short stacking energy: -163.679
Base-Backbone interact. energy: -0.007
local terms energy: -169.097009
where:
bonds (distance) C4'-P energy: -28.421
bonds (distance) P-C4' energy: -28.023
flat angles C4'-P-C4' energy: -35.057
flat angles P-C4'-P energy: -25.079
tors. eta vs tors. theta energy: -52.518
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.532 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 205
Temperature: 0.950000
Total energy: -562.457045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.457045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.716050 (E_RNA)
where:
Base-Base interactions energy: -399.680
where: short stacking energy: -158.896
Base-Backbone interact. energy: -0.023
local terms energy: -163.216633
where:
bonds (distance) C4'-P energy: -25.640
bonds (distance) P-C4' energy: -23.541
flat angles C4'-P-C4' energy: -33.875
flat angles P-C4'-P energy: -28.904
tors. eta vs tors. theta energy: -51.257
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 205
Temperature: 1.000000
Total energy: -549.950880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.950880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.293547 (E_RNA)
where:
Base-Base interactions energy: -383.784
where: short stacking energy: -149.199
Base-Backbone interact. energy: -0.008
local terms energy: -166.664593
where:
bonds (distance) C4'-P energy: -32.350
bonds (distance) P-C4' energy: -29.956
flat angles C4'-P-C4' energy: -33.181
flat angles P-C4'-P energy: -26.602
tors. eta vs tors. theta energy: -44.577
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 205
Temperature: 1.050000
Total energy: -543.887572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.887572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.295794 (E_RNA)
where:
Base-Base interactions energy: -388.851
where: short stacking energy: -158.864
Base-Backbone interact. energy: -0.002
local terms energy: -155.443060
where:
bonds (distance) C4'-P energy: -24.643
bonds (distance) P-C4' energy: -25.643
flat angles C4'-P-C4' energy: -32.136
flat angles P-C4'-P energy: -23.690
tors. eta vs tors. theta energy: -49.330
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 205
Temperature: 1.100000
Total energy: -522.356265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.356265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.653204 (E_RNA)
where:
Base-Base interactions energy: -374.763
where: short stacking energy: -137.551
Base-Backbone interact. energy: -0.359
local terms energy: -147.531418
where:
bonds (distance) C4'-P energy: -21.767
bonds (distance) P-C4' energy: -28.135
flat angles C4'-P-C4' energy: -31.219
flat angles P-C4'-P energy: -20.884
tors. eta vs tors. theta energy: -45.526
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 205
Temperature: 1.150000
Total energy: -537.978220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.978220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.181475 (E_RNA)
where:
Base-Base interactions energy: -383.048
where: short stacking energy: -147.031
Base-Backbone interact. energy: -0.000
local terms energy: -155.133302
where:
bonds (distance) C4'-P energy: -19.469
bonds (distance) P-C4' energy: -29.159
flat angles C4'-P-C4' energy: -30.357
flat angles P-C4'-P energy: -27.344
tors. eta vs tors. theta energy: -48.804
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 205
Temperature: 1.200000
Total energy: -517.461961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.461961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.771204 (E_RNA)
where:
Base-Base interactions energy: -378.545
where: short stacking energy: -150.148
Base-Backbone interact. energy: -0.291
local terms energy: -138.935365
where:
bonds (distance) C4'-P energy: -21.450
bonds (distance) P-C4' energy: -26.697
flat angles C4'-P-C4' energy: -24.535
flat angles P-C4'-P energy: -20.020
tors. eta vs tors. theta energy: -46.233
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 205
Temperature: 1.250000
Total energy: -498.688563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.688563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.132285 (E_RNA)
where:
Base-Base interactions energy: -359.734
where: short stacking energy: -138.113
Base-Backbone interact. energy: -0.147
local terms energy: -139.251539
where:
bonds (distance) C4'-P energy: -22.212
bonds (distance) P-C4' energy: -25.153
flat angles C4'-P-C4' energy: -31.630
flat angles P-C4'-P energy: -18.925
tors. eta vs tors. theta energy: -41.333
Dist. restrs. and SS energy: 0.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 205
Temperature: 1.300000
Total energy: -494.513166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.513166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.467491 (E_RNA)
where:
Base-Base interactions energy: -355.281
where: short stacking energy: -142.675
Base-Backbone interact. energy: -0.002
local terms energy: -140.183975
where:
bonds (distance) C4'-P energy: -28.919
bonds (distance) P-C4' energy: -26.265
flat angles C4'-P-C4' energy: -26.528
flat angles P-C4'-P energy: -18.244
tors. eta vs tors. theta energy: -40.228
Dist. restrs. and SS energy: 0.954 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 205
Temperature: 1.350000
Total energy: -488.787711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.787711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.978755 (E_RNA)
where:
Base-Base interactions energy: -351.351
where: short stacking energy: -133.072
Base-Backbone interact. energy: -0.338
local terms energy: -137.289686
where:
bonds (distance) C4'-P energy: -25.143
bonds (distance) P-C4' energy: -19.721
flat angles C4'-P-C4' energy: -28.984
flat angles P-C4'-P energy: -18.490
tors. eta vs tors. theta energy: -44.951
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 206
Temperature: 0.900000
Total energy: -567.545837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.545837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.728847 (E_RNA)
where:
Base-Base interactions energy: -391.666
where: short stacking energy: -156.495
Base-Backbone interact. energy: -0.004
local terms energy: -176.058384
where:
bonds (distance) C4'-P energy: -31.169
bonds (distance) P-C4' energy: -35.651
flat angles C4'-P-C4' energy: -32.932
flat angles P-C4'-P energy: -25.367
tors. eta vs tors. theta energy: -50.938
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 206
Temperature: 0.950000
Total energy: -556.314945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.314945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.573021 (E_RNA)
where:
Base-Base interactions energy: -390.721
where: short stacking energy: -157.913
Base-Backbone interact. energy: -0.002
local terms energy: -166.105839
where:
bonds (distance) C4'-P energy: -27.285
bonds (distance) P-C4' energy: -33.243
flat angles C4'-P-C4' energy: -32.525
flat angles P-C4'-P energy: -24.700
tors. eta vs tors. theta energy: -48.354
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 206
Temperature: 1.000000
Total energy: -554.382291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.382291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.729040 (E_RNA)
where:
Base-Base interactions energy: -396.724
where: short stacking energy: -161.544
Base-Backbone interact. energy: -0.123
local terms energy: -157.881978
where:
bonds (distance) C4'-P energy: -25.742
bonds (distance) P-C4' energy: -24.411
flat angles C4'-P-C4' energy: -34.257
flat angles P-C4'-P energy: -22.525
tors. eta vs tors. theta energy: -50.947
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 206
Temperature: 1.050000
Total energy: -539.632101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.632101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.946878 (E_RNA)
where:
Base-Base interactions energy: -387.514
where: short stacking energy: -148.114
Base-Backbone interact. energy: -0.064
local terms energy: -153.166077
where:
bonds (distance) C4'-P energy: -30.980
bonds (distance) P-C4' energy: -25.565
flat angles C4'-P-C4' energy: -31.134
flat angles P-C4'-P energy: -20.554
tors. eta vs tors. theta energy: -44.933
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.797 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 206
Temperature: 1.100000
Total energy: -537.994081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.994081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.154884 (E_RNA)
where:
Base-Base interactions energy: -384.254
where: short stacking energy: -156.000
Base-Backbone interact. energy: -0.005
local terms energy: -153.896279
where:
bonds (distance) C4'-P energy: -23.824
bonds (distance) P-C4' energy: -28.778
flat angles C4'-P-C4' energy: -29.416
flat angles P-C4'-P energy: -21.811
tors. eta vs tors. theta energy: -50.067
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 206
Temperature: 1.150000
Total energy: -527.213796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.213796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.307629 (E_RNA)
where:
Base-Base interactions energy: -381.669
where: short stacking energy: -150.515
Base-Backbone interact. energy: -1.035
local terms energy: -144.603649
where:
bonds (distance) C4'-P energy: -23.250
bonds (distance) P-C4' energy: -27.503
flat angles C4'-P-C4' energy: -27.541
flat angles P-C4'-P energy: -19.480
tors. eta vs tors. theta energy: -46.829
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 206
Temperature: 1.200000
Total energy: -526.729237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.729237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.934249 (E_RNA)
where:
Base-Base interactions energy: -377.941
where: short stacking energy: -151.684
Base-Backbone interact. energy: -0.076
local terms energy: -150.063516
where:
bonds (distance) C4'-P energy: -25.416
bonds (distance) P-C4' energy: -25.366
flat angles C4'-P-C4' energy: -29.907
flat angles P-C4'-P energy: -23.174
tors. eta vs tors. theta energy: -46.200
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.147 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 206
Temperature: 1.250000
Total energy: -509.234832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.234832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.109340 (E_RNA)
where:
Base-Base interactions energy: -369.747
where: short stacking energy: -151.385
Base-Backbone interact. energy: -0.005
local terms energy: -140.356674
where:
bonds (distance) C4'-P energy: -20.255
bonds (distance) P-C4' energy: -24.459
flat angles C4'-P-C4' energy: -33.143
flat angles P-C4'-P energy: -14.590
tors. eta vs tors. theta energy: -47.910
Dist. restrs. and SS energy: 0.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 206
Temperature: 1.300000
Total energy: -507.452610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.452610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.159147 (E_RNA)
where:
Base-Base interactions energy: -374.958
where: short stacking energy: -142.068
Base-Backbone interact. energy: -0.001
local terms energy: -133.199970
where:
bonds (distance) C4'-P energy: -16.997
bonds (distance) P-C4' energy: -20.377
flat angles C4'-P-C4' energy: -30.065
flat angles P-C4'-P energy: -16.985
tors. eta vs tors. theta energy: -48.776
Dist. restrs. and SS energy: 0.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 206
Temperature: 1.350000
Total energy: -492.729829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.729829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.189905 (E_RNA)
where:
Base-Base interactions energy: -358.333
where: short stacking energy: -135.297
Base-Backbone interact. energy: -0.001
local terms energy: -135.101370
where:
bonds (distance) C4'-P energy: -17.790
bonds (distance) P-C4' energy: -25.377
flat angles C4'-P-C4' energy: -25.211
flat angles P-C4'-P energy: -21.241
tors. eta vs tors. theta energy: -45.482
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 207
Temperature: 0.900000
Total energy: -568.755503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.755503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.878396 (E_RNA)
where:
Base-Base interactions energy: -404.086
where: short stacking energy: -161.931
Base-Backbone interact. energy: -0.007
local terms energy: -164.785294
where:
bonds (distance) C4'-P energy: -29.237
bonds (distance) P-C4' energy: -32.862
flat angles C4'-P-C4' energy: -33.270
flat angles P-C4'-P energy: -20.605
tors. eta vs tors. theta energy: -48.812
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 207
Temperature: 0.950000
Total energy: -557.627244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.627244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.959537 (E_RNA)
where:
Base-Base interactions energy: -403.173
where: short stacking energy: -157.167
Base-Backbone interact. energy: -0.019
local terms energy: -154.804704
where:
bonds (distance) C4'-P energy: -30.937
bonds (distance) P-C4' energy: -25.508
flat angles C4'-P-C4' energy: -29.033
flat angles P-C4'-P energy: -20.493
tors. eta vs tors. theta energy: -48.833
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 207
Temperature: 1.000000
Total energy: -550.592165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.592165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.670825 (E_RNA)
where:
Base-Base interactions energy: -389.574
where: short stacking energy: -155.986
Base-Backbone interact. energy: -0.017
local terms energy: -161.079951
where:
bonds (distance) C4'-P energy: -26.628
bonds (distance) P-C4' energy: -32.556
flat angles C4'-P-C4' energy: -32.150
flat angles P-C4'-P energy: -20.464
tors. eta vs tors. theta energy: -49.282
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 207
Temperature: 1.050000
Total energy: -544.977634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.977634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.131260 (E_RNA)
where:
Base-Base interactions energy: -388.642
where: short stacking energy: -157.770
Base-Backbone interact. energy: -0.006
local terms energy: -156.483798
where:
bonds (distance) C4'-P energy: -24.866
bonds (distance) P-C4' energy: -22.835
flat angles C4'-P-C4' energy: -33.966
flat angles P-C4'-P energy: -25.382
tors. eta vs tors. theta energy: -49.434
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: 207
Temperature: 1.100000
Total energy: -540.006638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.006638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.197768 (E_RNA)
where:
Base-Base interactions energy: -385.077
where: short stacking energy: -153.631
Base-Backbone interact. energy: -0.005
local terms energy: -155.115866
where:
bonds (distance) C4'-P energy: -27.626
bonds (distance) P-C4' energy: -24.468
flat angles C4'-P-C4' energy: -32.793
flat angles P-C4'-P energy: -21.513
tors. eta vs tors. theta energy: -48.716
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 207
Temperature: 1.150000
Total energy: -534.427433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.427433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.861075 (E_RNA)
where:
Base-Base interactions energy: -386.446
where: short stacking energy: -150.963
Base-Backbone interact. energy: -0.053
local terms energy: -148.445084
where:
bonds (distance) C4'-P energy: -23.126
bonds (distance) P-C4' energy: -27.772
flat angles C4'-P-C4' energy: -26.289
flat angles P-C4'-P energy: -20.994
tors. eta vs tors. theta energy: -50.264
Dist. restrs. and SS energy: 0.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 207
Temperature: 1.200000
Total energy: -516.027831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.027831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.420342 (E_RNA)
where:
Base-Base interactions energy: -375.476
where: short stacking energy: -147.089
Base-Backbone interact. energy: -0.579
local terms energy: -140.365886
where:
bonds (distance) C4'-P energy: -23.332
bonds (distance) P-C4' energy: -20.607
flat angles C4'-P-C4' energy: -27.603
flat angles P-C4'-P energy: -22.788
tors. eta vs tors. theta energy: -46.036
Dist. restrs. and SS energy: 0.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 207
Temperature: 1.250000
Total energy: -494.272865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.272865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.691754 (E_RNA)
where:
Base-Base interactions energy: -364.629
where: short stacking energy: -139.097
Base-Backbone interact. energy: -0.156
local terms energy: -129.906954
where:
bonds (distance) C4'-P energy: -18.083
bonds (distance) P-C4' energy: -22.592
flat angles C4'-P-C4' energy: -28.964
flat angles P-C4'-P energy: -17.654
tors. eta vs tors. theta energy: -42.614
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 207
Temperature: 1.300000
Total energy: -510.623821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.623821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.119403 (E_RNA)
where:
Base-Base interactions energy: -361.032
where: short stacking energy: -142.253
Base-Backbone interact. energy: -0.009
local terms energy: -150.078849
where:
bonds (distance) C4'-P energy: -22.409
bonds (distance) P-C4' energy: -30.771
flat angles C4'-P-C4' energy: -30.442
flat angles P-C4'-P energy: -19.606
tors. eta vs tors. theta energy: -46.851
Dist. restrs. and SS energy: 0.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 207
Temperature: 1.350000
Total energy: -483.489261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.489261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.844630 (E_RNA)
where:
Base-Base interactions energy: -352.655
where: short stacking energy: -134.763
Base-Backbone interact. energy: -0.480
local terms energy: -131.710460
where:
bonds (distance) C4'-P energy: -24.018
bonds (distance) P-C4' energy: -20.709
flat angles C4'-P-C4' energy: -25.930
flat angles P-C4'-P energy: -17.227
tors. eta vs tors. theta energy: -43.827
Dist. restrs. and SS energy: 1.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 208
Temperature: 0.900000
Total energy: -561.874012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.874012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.064172 (E_RNA)
where:
Base-Base interactions energy: -399.806
where: short stacking energy: -156.841
Base-Backbone interact. energy: -0.003
local terms energy: -162.254950
where:
bonds (distance) C4'-P energy: -29.314
bonds (distance) P-C4' energy: -28.369
flat angles C4'-P-C4' energy: -31.228
flat angles P-C4'-P energy: -23.117
tors. eta vs tors. theta energy: -50.227
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 208
Temperature: 0.950000
Total energy: -546.465892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.465892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.786439 (E_RNA)
where:
Base-Base interactions energy: -389.609
where: short stacking energy: -154.182
Base-Backbone interact. energy: -0.022
local terms energy: -157.155460
where:
bonds (distance) C4'-P energy: -26.811
bonds (distance) P-C4' energy: -25.089
flat angles C4'-P-C4' energy: -34.644
flat angles P-C4'-P energy: -21.101
tors. eta vs tors. theta energy: -49.510
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 208
Temperature: 1.000000
Total energy: -551.437347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.437347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.767543 (E_RNA)
where:
Base-Base interactions energy: -392.310
where: short stacking energy: -153.134
Base-Backbone interact. energy: -0.002
local terms energy: -159.455267
where:
bonds (distance) C4'-P energy: -24.902
bonds (distance) P-C4' energy: -27.721
flat angles C4'-P-C4' energy: -32.685
flat angles P-C4'-P energy: -24.945
tors. eta vs tors. theta energy: -49.203
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: 2
=====================================
Write number: 208
Temperature: 1.050000
Total energy: -539.216546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.216546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.540704 (E_RNA)
where:
Base-Base interactions energy: -389.277
where: short stacking energy: -158.155
Base-Backbone interact. energy: -0.003
local terms energy: -151.093827
where:
bonds (distance) C4'-P energy: -20.047
bonds (distance) P-C4' energy: -29.676
flat angles C4'-P-C4' energy: -27.249
flat angles P-C4'-P energy: -24.840
tors. eta vs tors. theta energy: -49.282
Dist. restrs. and SS energy: 0.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.833 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 208
Temperature: 1.100000
Total energy: -542.548811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.548811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.531656 (E_RNA)
where:
Base-Base interactions energy: -386.021
where: short stacking energy: -146.501
Base-Backbone interact. energy: -0.024
local terms energy: -157.487013
where:
bonds (distance) C4'-P energy: -29.509
bonds (distance) P-C4' energy: -22.941
flat angles C4'-P-C4' energy: -32.445
flat angles P-C4'-P energy: -22.371
tors. eta vs tors. theta energy: -50.221
Dist. restrs. and SS energy: 0.983 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 208
Temperature: 1.150000
Total energy: -538.047248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.047248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.342634 (E_RNA)
where:
Base-Base interactions energy: -390.380
where: short stacking energy: -154.347
Base-Backbone interact. energy: -0.005
local terms energy: -147.957721
where:
bonds (distance) C4'-P energy: -29.369
bonds (distance) P-C4' energy: -20.447
flat angles C4'-P-C4' energy: -25.717
flat angles P-C4'-P energy: -24.171
tors. eta vs tors. theta energy: -48.253
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 208
Temperature: 1.200000
Total energy: -516.179884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.179884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.861769 (E_RNA)
where:
Base-Base interactions energy: -374.447
where: short stacking energy: -143.959
Base-Backbone interact. energy: -0.135
local terms energy: -142.676295
where:
bonds (distance) C4'-P energy: -20.402
bonds (distance) P-C4' energy: -22.075
flat angles C4'-P-C4' energy: -31.409
flat angles P-C4'-P energy: -27.190
tors. eta vs tors. theta energy: -41.600
Dist. restrs. and SS energy: 0.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 208
Temperature: 1.250000
Total energy: -516.435432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.435432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.833112 (E_RNA)
where:
Base-Base interactions energy: -373.538
where: short stacking energy: -143.855
Base-Backbone interact. energy: -0.633
local terms energy: -142.662216
where:
bonds (distance) C4'-P energy: -19.245
bonds (distance) P-C4' energy: -29.837
flat angles C4'-P-C4' energy: -27.695
flat angles P-C4'-P energy: -23.263
tors. eta vs tors. theta energy: -42.623
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 208
Temperature: 1.300000
Total energy: -504.374861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.374861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.788972 (E_RNA)
where:
Base-Base interactions energy: -364.140
where: short stacking energy: -143.530
Base-Backbone interact. energy: -0.000
local terms energy: -140.648351
where:
bonds (distance) C4'-P energy: -22.423
bonds (distance) P-C4' energy: -26.231
flat angles C4'-P-C4' energy: -32.465
flat angles P-C4'-P energy: -16.280
tors. eta vs tors. theta energy: -43.249
Dist. restrs. and SS energy: 0.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 208
Temperature: 1.350000
Total energy: -484.553140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.553140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.679058 (E_RNA)
where:
Base-Base interactions energy: -348.788
where: short stacking energy: -135.892
Base-Backbone interact. energy: -0.075
local terms energy: -136.816422
where:
bonds (distance) C4'-P energy: -18.701
bonds (distance) P-C4' energy: -22.931
flat angles C4'-P-C4' energy: -30.515
flat angles P-C4'-P energy: -20.808
tors. eta vs tors. theta energy: -43.861
Dist. restrs. and SS energy: 1.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 209
Temperature: 0.900000
Total energy: -560.760257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.760257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.784998 (E_RNA)
where:
Base-Base interactions energy: -400.279
where: short stacking energy: -155.860
Base-Backbone interact. energy: -0.245
local terms energy: -160.260967
where:
bonds (distance) C4'-P energy: -26.591
bonds (distance) P-C4' energy: -29.499
flat angles C4'-P-C4' energy: -29.644
flat angles P-C4'-P energy: -28.019
tors. eta vs tors. theta energy: -46.508
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: 5
=====================================
Write number: 209
Temperature: 0.950000
Total energy: -549.999943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.999943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.368357 (E_RNA)
where:
Base-Base interactions energy: -399.026
where: short stacking energy: -155.229
Base-Backbone interact. energy: -0.002
local terms energy: -151.339772
where:
bonds (distance) C4'-P energy: -24.103
bonds (distance) P-C4' energy: -26.801
flat angles C4'-P-C4' energy: -32.618
flat angles P-C4'-P energy: -22.066
tors. eta vs tors. theta energy: -45.752
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: 4
=====================================
Write number: 209
Temperature: 1.000000
Total energy: -545.960171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.960171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.088265 (E_RNA)
where:
Base-Base interactions energy: -387.713
where: short stacking energy: -151.477
Base-Backbone interact. energy: -0.039
local terms energy: -158.336554
where:
bonds (distance) C4'-P energy: -26.960
bonds (distance) P-C4' energy: -28.490
flat angles C4'-P-C4' energy: -32.874
flat angles P-C4'-P energy: -22.855
tors. eta vs tors. theta energy: -47.158
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 209
Temperature: 1.050000
Total energy: -549.812348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.812348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.250696 (E_RNA)
where:
Base-Base interactions energy: -389.509
where: short stacking energy: -156.502
Base-Backbone interact. energy: -0.122
local terms energy: -160.619192
where:
bonds (distance) C4'-P energy: -29.343
bonds (distance) P-C4' energy: -25.307
flat angles C4'-P-C4' energy: -34.714
flat angles P-C4'-P energy: -23.548
tors. eta vs tors. theta energy: -47.707
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 209
Temperature: 1.100000
Total energy: -540.668515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.668515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.843037 (E_RNA)
where:
Base-Base interactions energy: -388.000
where: short stacking energy: -156.495
Base-Backbone interact. energy: -0.001
local terms energy: -152.842641
where:
bonds (distance) C4'-P energy: -29.937
bonds (distance) P-C4' energy: -25.211
flat angles C4'-P-C4' energy: -25.118
flat angles P-C4'-P energy: -23.624
tors. eta vs tors. theta energy: -48.953
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 209
Temperature: 1.150000
Total energy: -527.878321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.878321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.331830 (E_RNA)
where:
Base-Base interactions energy: -382.322
where: short stacking energy: -155.719
Base-Backbone interact. energy: -0.129
local terms energy: -145.880043
where:
bonds (distance) C4'-P energy: -20.191
bonds (distance) P-C4' energy: -23.232
flat angles C4'-P-C4' energy: -27.362
flat angles P-C4'-P energy: -24.683
tors. eta vs tors. theta energy: -50.413
Dist. restrs. and SS energy: 0.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 209
Temperature: 1.200000
Total energy: -526.100124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.100124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.607033 (E_RNA)
where:
Base-Base interactions energy: -380.863
where: short stacking energy: -146.976
Base-Backbone interact. energy: -0.006
local terms energy: -147.762849
where:
bonds (distance) C4'-P energy: -23.370
bonds (distance) P-C4' energy: -29.471
flat angles C4'-P-C4' energy: -25.778
flat angles P-C4'-P energy: -20.008
tors. eta vs tors. theta energy: -49.137
Dist. restrs. and SS energy: 0.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.025 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 209
Temperature: 1.250000
Total energy: -514.753930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.753930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.890341 (E_RNA)
where:
Base-Base interactions energy: -371.935
where: short stacking energy: -141.486
Base-Backbone interact. energy: -0.205
local terms energy: -142.750532
where:
bonds (distance) C4'-P energy: -22.616
bonds (distance) P-C4' energy: -25.066
flat angles C4'-P-C4' energy: -30.036
flat angles P-C4'-P energy: -20.183
tors. eta vs tors. theta energy: -44.849
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 209
Temperature: 1.300000
Total energy: -507.993274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.993274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.263083 (E_RNA)
where:
Base-Base interactions energy: -378.822
where: short stacking energy: -145.986
Base-Backbone interact. energy: -0.002
local terms energy: -129.439832
where:
bonds (distance) C4'-P energy: -18.400
bonds (distance) P-C4' energy: -20.043
flat angles C4'-P-C4' energy: -29.677
flat angles P-C4'-P energy: -15.730
tors. eta vs tors. theta energy: -45.590
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 209
Temperature: 1.350000
Total energy: -499.987815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.987815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.315863 (E_RNA)
where:
Base-Base interactions energy: -359.001
where: short stacking energy: -133.191
Base-Backbone interact. energy: -0.054
local terms energy: -141.261487
where:
bonds (distance) C4'-P energy: -23.167
bonds (distance) P-C4' energy: -24.218
flat angles C4'-P-C4' energy: -30.062
flat angles P-C4'-P energy: -19.517
tors. eta vs tors. theta energy: -44.298
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 210
Temperature: 0.900000
Total energy: -562.353311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.353311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.472940 (E_RNA)
where:
Base-Base interactions energy: -397.818
where: short stacking energy: -158.785
Base-Backbone interact. energy: -0.002
local terms energy: -164.653403
where:
bonds (distance) C4'-P energy: -24.948
bonds (distance) P-C4' energy: -29.024
flat angles C4'-P-C4' energy: -33.689
flat angles P-C4'-P energy: -27.044
tors. eta vs tors. theta energy: -49.948
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 210
Temperature: 0.950000
Total energy: -555.355012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.355012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.531489 (E_RNA)
where:
Base-Base interactions energy: -393.078
where: short stacking energy: -155.996
Base-Backbone interact. energy: -0.167
local terms energy: -162.287346
where:
bonds (distance) C4'-P energy: -29.909
bonds (distance) P-C4' energy: -28.800
flat angles C4'-P-C4' energy: -33.867
flat angles P-C4'-P energy: -22.946
tors. eta vs tors. theta energy: -46.765
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 210
Temperature: 1.000000
Total energy: -543.104960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.104960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.178065 (E_RNA)
where:
Base-Base interactions energy: -398.304
where: short stacking energy: -157.635
Base-Backbone interact. energy: -0.001
local terms energy: -144.873648
where:
bonds (distance) C4'-P energy: -26.209
bonds (distance) P-C4' energy: -22.665
flat angles C4'-P-C4' energy: -27.742
flat angles P-C4'-P energy: -21.422
tors. eta vs tors. theta energy: -46.836
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 210
Temperature: 1.050000
Total energy: -531.181879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.181879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.378657 (E_RNA)
where:
Base-Base interactions energy: -375.957
where: short stacking energy: -153.396
Base-Backbone interact. energy: -0.012
local terms energy: -155.843114
where:
bonds (distance) C4'-P energy: -24.945
bonds (distance) P-C4' energy: -26.331
flat angles C4'-P-C4' energy: -31.878
flat angles P-C4'-P energy: -24.855
tors. eta vs tors. theta energy: -47.835
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 210
Temperature: 1.100000
Total energy: -534.799249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.799249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.977623 (E_RNA)
where:
Base-Base interactions energy: -387.189
where: short stacking energy: -146.817
Base-Backbone interact. energy: -0.012
local terms energy: -147.776344
where:
bonds (distance) C4'-P energy: -21.276
bonds (distance) P-C4' energy: -22.094
flat angles C4'-P-C4' energy: -34.332
flat angles P-C4'-P energy: -20.465
tors. eta vs tors. theta energy: -49.609
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 210
Temperature: 1.150000
Total energy: -534.329586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.329586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.569592 (E_RNA)
where:
Base-Base interactions energy: -387.474
where: short stacking energy: -152.885
Base-Backbone interact. energy: -0.001
local terms energy: -147.094262
where:
bonds (distance) C4'-P energy: -22.942
bonds (distance) P-C4' energy: -19.112
flat angles C4'-P-C4' energy: -32.525
flat angles P-C4'-P energy: -23.807
tors. eta vs tors. theta energy: -48.708
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 210
Temperature: 1.200000
Total energy: -525.479811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.479811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.795111 (E_RNA)
where:
Base-Base interactions energy: -379.505
where: short stacking energy: -149.764
Base-Backbone interact. energy: -0.003
local terms energy: -146.286552
where:
bonds (distance) C4'-P energy: -28.061
bonds (distance) P-C4' energy: -25.574
flat angles C4'-P-C4' energy: -29.603
flat angles P-C4'-P energy: -17.370
tors. eta vs tors. theta energy: -45.679
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 210
Temperature: 1.250000
Total energy: -504.463176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.463176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.673684 (E_RNA)
where:
Base-Base interactions energy: -367.758
where: short stacking energy: -137.456
Base-Backbone interact. energy: -0.057
local terms energy: -137.922530
where:
bonds (distance) C4'-P energy: -19.721
bonds (distance) P-C4' energy: -26.373
flat angles C4'-P-C4' energy: -26.928
flat angles P-C4'-P energy: -22.173
tors. eta vs tors. theta energy: -42.728
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.064 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 210
Temperature: 1.300000
Total energy: -503.138797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.138797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.246413 (E_RNA)
where:
Base-Base interactions energy: -355.220
where: short stacking energy: -130.841
Base-Backbone interact. energy: 1.082
local terms energy: -149.108226
where:
bonds (distance) C4'-P energy: -20.684
bonds (distance) P-C4' energy: -29.149
flat angles C4'-P-C4' energy: -33.265
flat angles P-C4'-P energy: -22.274
tors. eta vs tors. theta energy: -43.737
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 210
Temperature: 1.350000
Total energy: -481.777136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.777136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.422330 (E_RNA)
where:
Base-Base interactions energy: -351.521
where: short stacking energy: -128.553
Base-Backbone interact. energy: -0.025
local terms energy: -130.876271
where:
bonds (distance) C4'-P energy: -25.502
bonds (distance) P-C4' energy: -25.339
flat angles C4'-P-C4' energy: -23.263
flat angles P-C4'-P energy: -11.321
tors. eta vs tors. theta energy: -45.452
Dist. restrs. and SS energy: 0.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 211
Temperature: 0.900000
Total energy: -568.720999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.720999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.193584 (E_RNA)
where:
Base-Base interactions energy: -402.338
where: short stacking energy: -163.156
Base-Backbone interact. energy: -0.032
local terms energy: -166.823176
where:
bonds (distance) C4'-P energy: -29.805
bonds (distance) P-C4' energy: -28.330
flat angles C4'-P-C4' energy: -34.594
flat angles P-C4'-P energy: -22.845
tors. eta vs tors. theta energy: -51.249
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 211
Temperature: 0.950000
Total energy: -560.635889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.635889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.828039 (E_RNA)
where:
Base-Base interactions energy: -405.334
where: short stacking energy: -157.363
Base-Backbone interact. energy: -0.001
local terms energy: -155.493263
where:
bonds (distance) C4'-P energy: -26.842
bonds (distance) P-C4' energy: -24.542
flat angles C4'-P-C4' energy: -33.303
flat angles P-C4'-P energy: -23.512
tors. eta vs tors. theta energy: -47.294
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: 7
=====================================
Write number: 211
Temperature: 1.000000
Total energy: -549.882010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.882010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.996890 (E_RNA)
where:
Base-Base interactions energy: -392.620
where: short stacking energy: -154.586
Base-Backbone interact. energy: -0.001
local terms energy: -157.376444
where:
bonds (distance) C4'-P energy: -26.061
bonds (distance) P-C4' energy: -26.997
flat angles C4'-P-C4' energy: -33.293
flat angles P-C4'-P energy: -25.559
tors. eta vs tors. theta energy: -45.466
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: 211
Temperature: 1.050000
Total energy: -528.418709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.418709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.746535 (E_RNA)
where:
Base-Base interactions energy: -371.162
where: short stacking energy: -142.875
Base-Backbone interact. energy: -0.183
local terms energy: -157.401536
where:
bonds (distance) C4'-P energy: -28.342
bonds (distance) P-C4' energy: -30.845
flat angles C4'-P-C4' energy: -32.394
flat angles P-C4'-P energy: -23.441
tors. eta vs tors. theta energy: -42.381
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 211
Temperature: 1.100000
Total energy: -539.480446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.480446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.568767 (E_RNA)
where:
Base-Base interactions energy: -387.065
where: short stacking energy: -155.148
Base-Backbone interact. energy: -0.157
local terms energy: -152.346938
where:
bonds (distance) C4'-P energy: -26.436
bonds (distance) P-C4' energy: -27.289
flat angles C4'-P-C4' energy: -30.826
flat angles P-C4'-P energy: -18.504
tors. eta vs tors. theta energy: -49.292
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 211
Temperature: 1.150000
Total energy: -531.435821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.435821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.956064 (E_RNA)
where:
Base-Base interactions energy: -374.438
where: short stacking energy: -147.168
Base-Backbone interact. energy: -0.002
local terms energy: -157.607904
where:
bonds (distance) C4'-P energy: -25.543
bonds (distance) P-C4' energy: -27.731
flat angles C4'-P-C4' energy: -33.193
flat angles P-C4'-P energy: -24.502
tors. eta vs tors. theta energy: -46.639
Dist. restrs. and SS energy: 0.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 211
Temperature: 1.200000
Total energy: -515.718333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.718333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.010620 (E_RNA)
where:
Base-Base interactions energy: -375.715
where: short stacking energy: -142.058
Base-Backbone interact. energy: -0.005
local terms energy: -140.290483
where:
bonds (distance) C4'-P energy: -20.980
bonds (distance) P-C4' energy: -28.984
flat angles C4'-P-C4' energy: -29.882
flat angles P-C4'-P energy: -18.084
tors. eta vs tors. theta energy: -42.360
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 211
Temperature: 1.250000
Total energy: -513.622601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.622601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.563137 (E_RNA)
where:
Base-Base interactions energy: -367.845
where: short stacking energy: -140.169
Base-Backbone interact. energy: -0.022
local terms energy: -147.133602
where:
bonds (distance) C4'-P energy: -22.157
bonds (distance) P-C4' energy: -26.027
flat angles C4'-P-C4' energy: -31.392
flat angles P-C4'-P energy: -22.965
tors. eta vs tors. theta energy: -44.593
Dist. restrs. and SS energy: 0.941 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 211
Temperature: 1.300000
Total energy: -506.351363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.351363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.692945 (E_RNA)
where:
Base-Base interactions energy: -363.319
where: short stacking energy: -140.827
Base-Backbone interact. energy: -0.168
local terms energy: -143.205702
where:
bonds (distance) C4'-P energy: -22.706
bonds (distance) P-C4' energy: -23.340
flat angles C4'-P-C4' energy: -31.112
flat angles P-C4'-P energy: -21.813
tors. eta vs tors. theta energy: -44.234
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 211
Temperature: 1.350000
Total energy: -469.667580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.667580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.787863 (E_RNA)
where:
Base-Base interactions energy: -347.797
where: short stacking energy: -132.844
Base-Backbone interact. energy: -0.007
local terms energy: -122.803193
where:
bonds (distance) C4'-P energy: -25.129
bonds (distance) P-C4' energy: -21.956
flat angles C4'-P-C4' energy: -20.834
flat angles P-C4'-P energy: -14.989
tors. eta vs tors. theta energy: -39.896
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.819 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 212
Temperature: 0.900000
Total energy: -557.603024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.603024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.841794 (E_RNA)
where:
Base-Base interactions energy: -399.831
where: short stacking energy: -160.137
Base-Backbone interact. energy: -0.002
local terms energy: -158.686273
where:
bonds (distance) C4'-P energy: -23.218
bonds (distance) P-C4' energy: -27.051
flat angles C4'-P-C4' energy: -31.146
flat angles P-C4'-P energy: -27.886
tors. eta vs tors. theta energy: -49.385
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.677 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 212
Temperature: 0.950000
Total energy: -550.522852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.522852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.545770 (E_RNA)
where:
Base-Base interactions energy: -390.377
where: short stacking energy: -156.108
Base-Backbone interact. energy: -0.306
local terms energy: -159.862749
where:
bonds (distance) C4'-P energy: -28.607
bonds (distance) P-C4' energy: -31.379
flat angles C4'-P-C4' energy: -28.045
flat angles P-C4'-P energy: -23.775
tors. eta vs tors. theta energy: -48.057
Dist. restrs. and SS energy: 0.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 212
Temperature: 1.000000
Total energy: -546.942780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.942780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.035193 (E_RNA)
where:
Base-Base interactions energy: -389.793
where: short stacking energy: -156.244
Base-Backbone interact. energy: -0.003
local terms energy: -157.239278
where:
bonds (distance) C4'-P energy: -28.983
bonds (distance) P-C4' energy: -26.964
flat angles C4'-P-C4' energy: -28.828
flat angles P-C4'-P energy: -23.088
tors. eta vs tors. theta energy: -49.377
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 212
Temperature: 1.050000
Total energy: -535.433075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.433075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.453553 (E_RNA)
where:
Base-Base interactions energy: -392.722
where: short stacking energy: -153.426
Base-Backbone interact. energy: -0.005
local terms energy: -142.727264
where:
bonds (distance) C4'-P energy: -15.419
bonds (distance) P-C4' energy: -28.581
flat angles C4'-P-C4' energy: -29.604
flat angles P-C4'-P energy: -22.638
tors. eta vs tors. theta energy: -46.485
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: 5, replica: 10
=====================================
Write number: 212
Temperature: 1.100000
Total energy: -541.438854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.438854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.596270 (E_RNA)
where:
Base-Base interactions energy: -388.745
where: short stacking energy: -151.169
Base-Backbone interact. energy: -0.010
local terms energy: -152.841746
where:
bonds (distance) C4'-P energy: -20.102
bonds (distance) P-C4' energy: -25.320
flat angles C4'-P-C4' energy: -34.535
flat angles P-C4'-P energy: -26.823
tors. eta vs tors. theta energy: -46.062
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 212
Temperature: 1.150000
Total energy: -529.424406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.424406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.709100 (E_RNA)
where:
Base-Base interactions energy: -371.183
where: short stacking energy: -143.811
Base-Backbone interact. energy: -0.007
local terms energy: -158.519476
where:
bonds (distance) C4'-P energy: -26.853
bonds (distance) P-C4' energy: -26.161
flat angles C4'-P-C4' energy: -33.877
flat angles P-C4'-P energy: -25.614
tors. eta vs tors. theta energy: -46.016
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 212
Temperature: 1.200000
Total energy: -514.042493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.042493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.622605 (E_RNA)
where:
Base-Base interactions energy: -372.869
where: short stacking energy: -141.104
Base-Backbone interact. energy: -0.001
local terms energy: -141.752893
where:
bonds (distance) C4'-P energy: -24.707
bonds (distance) P-C4' energy: -27.785
flat angles C4'-P-C4' energy: -30.195
flat angles P-C4'-P energy: -14.707
tors. eta vs tors. theta energy: -44.359
Dist. restrs. and SS energy: 0.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 212
Temperature: 1.250000
Total energy: -508.931425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.931425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.249289 (E_RNA)
where:
Base-Base interactions energy: -365.502
where: short stacking energy: -136.460
Base-Backbone interact. energy: -0.009
local terms energy: -143.738989
where:
bonds (distance) C4'-P energy: -23.717
bonds (distance) P-C4' energy: -28.428
flat angles C4'-P-C4' energy: -28.040
flat angles P-C4'-P energy: -19.684
tors. eta vs tors. theta energy: -43.871
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 212
Temperature: 1.300000
Total energy: -496.226271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.226271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.531518 (E_RNA)
where:
Base-Base interactions energy: -357.945
where: short stacking energy: -141.426
Base-Backbone interact. energy: -0.098
local terms energy: -138.488726
where:
bonds (distance) C4'-P energy: -20.189
bonds (distance) P-C4' energy: -22.777
flat angles C4'-P-C4' energy: -28.661
flat angles P-C4'-P energy: -23.555
tors. eta vs tors. theta energy: -43.305
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 212
Temperature: 1.350000
Total energy: -468.022463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.022463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.366165 (E_RNA)
where:
Base-Base interactions energy: -340.662
where: short stacking energy: -137.609
Base-Backbone interact. energy: -0.111
local terms energy: -128.688668
where:
bonds (distance) C4'-P energy: -10.603
bonds (distance) P-C4' energy: -25.774
flat angles C4'-P-C4' energy: -28.783
flat angles P-C4'-P energy: -17.046
tors. eta vs tors. theta energy: -46.483
Dist. restrs. and SS energy: 1.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 213
Temperature: 0.900000
Total energy: -570.403104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.403104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.638624 (E_RNA)
where:
Base-Base interactions energy: -403.686
where: short stacking energy: -162.865
Base-Backbone interact. energy: -0.001
local terms energy: -167.262078
where:
bonds (distance) C4'-P energy: -30.360
bonds (distance) P-C4' energy: -29.321
flat angles C4'-P-C4' energy: -32.232
flat angles P-C4'-P energy: -24.761
tors. eta vs tors. theta energy: -50.588
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 213
Temperature: 0.950000
Total energy: -557.478782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.478782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.706677 (E_RNA)
where:
Base-Base interactions energy: -394.551
where: short stacking energy: -154.611
Base-Backbone interact. energy: -0.041
local terms energy: -163.114241
where:
bonds (distance) C4'-P energy: -32.076
bonds (distance) P-C4' energy: -22.765
flat angles C4'-P-C4' energy: -34.649
flat angles P-C4'-P energy: -24.595
tors. eta vs tors. theta energy: -49.029
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 213
Temperature: 1.000000
Total energy: -549.431684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.431684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.471795 (E_RNA)
where:
Base-Base interactions energy: -398.505
where: short stacking energy: -156.950
Base-Backbone interact. energy: -0.025
local terms energy: -150.942085
where:
bonds (distance) C4'-P energy: -25.866
bonds (distance) P-C4' energy: -21.602
flat angles C4'-P-C4' energy: -30.411
flat angles P-C4'-P energy: -24.770
tors. eta vs tors. theta energy: -48.293
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: 4, replica: 10
=====================================
Write number: 213
Temperature: 1.050000
Total energy: -545.325554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.325554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.553489 (E_RNA)
where:
Base-Base interactions energy: -386.637
where: short stacking energy: -149.956
Base-Backbone interact. energy: -0.001
local terms energy: -158.915630
where:
bonds (distance) C4'-P energy: -26.524
bonds (distance) P-C4' energy: -29.051
flat angles C4'-P-C4' energy: -30.192
flat angles P-C4'-P energy: -24.353
tors. eta vs tors. theta energy: -48.796
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 213
Temperature: 1.100000
Total energy: -540.203730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.203730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.419961 (E_RNA)
where:
Base-Base interactions energy: -393.594
where: short stacking energy: -151.259
Base-Backbone interact. energy: -0.003
local terms energy: -146.822286
where:
bonds (distance) C4'-P energy: -25.451
bonds (distance) P-C4' energy: -19.846
flat angles C4'-P-C4' energy: -28.575
flat angles P-C4'-P energy: -23.691
tors. eta vs tors. theta energy: -49.259
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 213
Temperature: 1.150000
Total energy: -532.242172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.242172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.680702 (E_RNA)
where:
Base-Base interactions energy: -383.145
where: short stacking energy: -155.062
Base-Backbone interact. energy: -0.001
local terms energy: -149.535350
where:
bonds (distance) C4'-P energy: -22.687
bonds (distance) P-C4' energy: -24.147
flat angles C4'-P-C4' energy: -30.088
flat angles P-C4'-P energy: -22.785
tors. eta vs tors. theta energy: -49.828
Dist. restrs. and SS energy: 0.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 213
Temperature: 1.200000
Total energy: -518.979427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.979427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.239322 (E_RNA)
where:
Base-Base interactions energy: -375.947
where: short stacking energy: -144.897
Base-Backbone interact. energy: -0.188
local terms energy: -144.353883
where:
bonds (distance) C4'-P energy: -23.747
bonds (distance) P-C4' energy: -25.102
flat angles C4'-P-C4' energy: -30.952
flat angles P-C4'-P energy: -20.364
tors. eta vs tors. theta energy: -44.188
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.250 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 213
Temperature: 1.250000
Total energy: -501.034161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.034161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.929103 (E_RNA)
where:
Base-Base interactions energy: -356.762
where: short stacking energy: -133.538
Base-Backbone interact. energy: -0.010
local terms energy: -145.156541
where:
bonds (distance) C4'-P energy: -30.747
bonds (distance) P-C4' energy: -32.372
flat angles C4'-P-C4' energy: -25.892
flat angles P-C4'-P energy: -13.867
tors. eta vs tors. theta energy: -42.278
Dist. restrs. and SS energy: 0.895 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 213
Temperature: 1.300000
Total energy: -494.887447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.887447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.723130 (E_RNA)
where:
Base-Base interactions energy: -351.434
where: short stacking energy: -136.669
Base-Backbone interact. energy: -0.216
local terms energy: -144.072956
where:
bonds (distance) C4'-P energy: -24.317
bonds (distance) P-C4' energy: -28.346
flat angles C4'-P-C4' energy: -25.397
flat angles P-C4'-P energy: -20.598
tors. eta vs tors. theta energy: -45.415
Dist. restrs. and SS energy: 0.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 213
Temperature: 1.350000
Total energy: -472.105142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.105142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.703786 (E_RNA)
where:
Base-Base interactions energy: -353.406
where: short stacking energy: -133.807
Base-Backbone interact. energy: 0.243
local terms energy: -120.423371
where:
bonds (distance) C4'-P energy: -17.658
bonds (distance) P-C4' energy: -20.241
flat angles C4'-P-C4' energy: -29.447
flat angles P-C4'-P energy: -9.358
tors. eta vs tors. theta energy: -43.720
Dist. restrs. and SS energy: 0.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.882 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 214
Temperature: 0.900000
Total energy: -568.062571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.062571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.157211 (E_RNA)
where:
Base-Base interactions energy: -404.938
where: short stacking energy: -163.680
Base-Backbone interact. energy: -0.003
local terms energy: -163.215950
where:
bonds (distance) C4'-P energy: -27.500
bonds (distance) P-C4' energy: -30.228
flat angles C4'-P-C4' energy: -31.885
flat angles P-C4'-P energy: -25.296
tors. eta vs tors. theta energy: -48.306
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 214
Temperature: 0.950000
Total energy: -555.908364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.908364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.100911 (E_RNA)
where:
Base-Base interactions energy: -394.637
where: short stacking energy: -154.271
Base-Backbone interact. energy: -0.002
local terms energy: -161.462072
where:
bonds (distance) C4'-P energy: -26.956
bonds (distance) P-C4' energy: -26.984
flat angles C4'-P-C4' energy: -34.315
flat angles P-C4'-P energy: -24.975
tors. eta vs tors. theta energy: -48.233
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 214
Temperature: 1.000000
Total energy: -552.573869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.573869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.828536 (E_RNA)
where:
Base-Base interactions energy: -391.973
where: short stacking energy: -153.749
Base-Backbone interact. energy: -0.227
local terms energy: -160.628070
where:
bonds (distance) C4'-P energy: -28.696
bonds (distance) P-C4' energy: -27.497
flat angles C4'-P-C4' energy: -31.321
flat angles P-C4'-P energy: -23.191
tors. eta vs tors. theta energy: -49.923
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 214
Temperature: 1.050000
Total energy: -537.283777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.283777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.460139 (E_RNA)
where:
Base-Base interactions energy: -384.998
where: short stacking energy: -149.967
Base-Backbone interact. energy: -0.032
local terms energy: -152.430527
where:
bonds (distance) C4'-P energy: -29.469
bonds (distance) P-C4' energy: -28.417
flat angles C4'-P-C4' energy: -28.743
flat angles P-C4'-P energy: -17.554
tors. eta vs tors. theta energy: -48.247
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 214
Temperature: 1.100000
Total energy: -538.829018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.829018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.257163 (E_RNA)
where:
Base-Base interactions energy: -387.960
where: short stacking energy: -155.648
Base-Backbone interact. energy: -0.062
local terms energy: -151.234511
where:
bonds (distance) C4'-P energy: -26.584
bonds (distance) P-C4' energy: -25.508
flat angles C4'-P-C4' energy: -30.522
flat angles P-C4'-P energy: -22.380
tors. eta vs tors. theta energy: -46.241
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 214
Temperature: 1.150000
Total energy: -532.871871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.871871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.204504 (E_RNA)
where:
Base-Base interactions energy: -385.698
where: short stacking energy: -154.851
Base-Backbone interact. energy: -0.002
local terms energy: -147.504091
where:
bonds (distance) C4'-P energy: -25.107
bonds (distance) P-C4' energy: -19.888
flat angles C4'-P-C4' energy: -32.551
flat angles P-C4'-P energy: -21.344
tors. eta vs tors. theta energy: -48.614
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 214
Temperature: 1.200000
Total energy: -513.895518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.895518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.124573 (E_RNA)
where:
Base-Base interactions energy: -373.577
where: short stacking energy: -141.999
Base-Backbone interact. energy: -0.134
local terms energy: -141.961850
where:
bonds (distance) C4'-P energy: -30.579
bonds (distance) P-C4' energy: -23.287
flat angles C4'-P-C4' energy: -25.053
flat angles P-C4'-P energy: -18.930
tors. eta vs tors. theta energy: -44.114
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.549 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 214
Temperature: 1.250000
Total energy: -513.859073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.859073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.223822 (E_RNA)
where:
Base-Base interactions energy: -372.918
where: short stacking energy: -140.556
Base-Backbone interact. energy: -0.104
local terms energy: -141.201494
where:
bonds (distance) C4'-P energy: -24.605
bonds (distance) P-C4' energy: -14.678
flat angles C4'-P-C4' energy: -31.413
flat angles P-C4'-P energy: -27.108
tors. eta vs tors. theta energy: -43.398
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 214
Temperature: 1.300000
Total energy: -503.974504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.974504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.333563 (E_RNA)
where:
Base-Base interactions energy: -367.107
where: short stacking energy: -146.652
Base-Backbone interact. energy: -0.170
local terms energy: -137.057218
where:
bonds (distance) C4'-P energy: -20.708
bonds (distance) P-C4' energy: -26.217
flat angles C4'-P-C4' energy: -30.127
flat angles P-C4'-P energy: -13.623
tors. eta vs tors. theta energy: -46.382
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 214
Temperature: 1.350000
Total energy: -474.747084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.747084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.170074 (E_RNA)
where:
Base-Base interactions energy: -336.562
where: short stacking energy: -128.542
Base-Backbone interact. energy: -0.161
local terms energy: -139.348462
where:
bonds (distance) C4'-P energy: -25.788
bonds (distance) P-C4' energy: -24.965
flat angles C4'-P-C4' energy: -29.224
flat angles P-C4'-P energy: -18.294
tors. eta vs tors. theta energy: -41.078
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.901 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 215
Temperature: 0.900000
Total energy: -570.843917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.843917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.037724 (E_RNA)
where:
Base-Base interactions energy: -400.782
where: short stacking energy: -158.487
Base-Backbone interact. energy: -0.004
local terms energy: -170.251732
where:
bonds (distance) C4'-P energy: -27.903
bonds (distance) P-C4' energy: -34.441
flat angles C4'-P-C4' energy: -33.834
flat angles P-C4'-P energy: -25.799
tors. eta vs tors. theta energy: -48.275
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 215
Temperature: 0.950000
Total energy: -565.951913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.951913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.102441 (E_RNA)
where:
Base-Base interactions energy: -402.533
where: short stacking energy: -161.580
Base-Backbone interact. energy: -0.043
local terms energy: -163.952344
where:
bonds (distance) C4'-P energy: -32.201
bonds (distance) P-C4' energy: -26.505
flat angles C4'-P-C4' energy: -33.432
flat angles P-C4'-P energy: -22.904
tors. eta vs tors. theta energy: -48.911
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 215
Temperature: 1.000000
Total energy: -540.184252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.184252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.250722 (E_RNA)
where:
Base-Base interactions energy: -388.580
where: short stacking energy: -147.765
Base-Backbone interact. energy: -0.002
local terms energy: -152.303266
where:
bonds (distance) C4'-P energy: -24.054
bonds (distance) P-C4' energy: -28.735
flat angles C4'-P-C4' energy: -31.117
flat angles P-C4'-P energy: -25.112
tors. eta vs tors. theta energy: -43.285
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 215
Temperature: 1.050000
Total energy: -550.192012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.192012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.306151 (E_RNA)
where:
Base-Base interactions energy: -392.771
where: short stacking energy: -157.493
Base-Backbone interact. energy: -0.002
local terms energy: -157.533071
where:
bonds (distance) C4'-P energy: -22.817
bonds (distance) P-C4' energy: -27.490
flat angles C4'-P-C4' energy: -31.426
flat angles P-C4'-P energy: -25.824
tors. eta vs tors. theta energy: -49.976
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 215
Temperature: 1.100000
Total energy: -542.197185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.197185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.369172 (E_RNA)
where:
Base-Base interactions energy: -385.307
where: short stacking energy: -149.992
Base-Backbone interact. energy: -0.008
local terms energy: -157.054104
where:
bonds (distance) C4'-P energy: -21.941
bonds (distance) P-C4' energy: -28.359
flat angles C4'-P-C4' energy: -31.654
flat angles P-C4'-P energy: -25.203
tors. eta vs tors. theta energy: -49.898
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 215
Temperature: 1.150000
Total energy: -532.680774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.680774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.856532 (E_RNA)
where:
Base-Base interactions energy: -380.764
where: short stacking energy: -146.783
Base-Backbone interact. energy: -0.198
local terms energy: -151.894180
where:
bonds (distance) C4'-P energy: -22.711
bonds (distance) P-C4' energy: -30.805
flat angles C4'-P-C4' energy: -30.862
flat angles P-C4'-P energy: -22.914
tors. eta vs tors. theta energy: -44.603
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 215
Temperature: 1.200000
Total energy: -525.612223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.612223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.871679 (E_RNA)
where:
Base-Base interactions energy: -378.481
where: short stacking energy: -149.204
Base-Backbone interact. energy: -0.026
local terms energy: -148.082610
where:
bonds (distance) C4'-P energy: -18.682
bonds (distance) P-C4' energy: -35.674
flat angles C4'-P-C4' energy: -29.147
flat angles P-C4'-P energy: -19.571
tors. eta vs tors. theta energy: -45.008
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.718 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 215
Temperature: 1.250000
Total energy: -504.385732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.385732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.927841 (E_RNA)
where:
Base-Base interactions energy: -357.395
where: short stacking energy: -135.929
Base-Backbone interact. energy: -0.025
local terms energy: -147.508120
where:
bonds (distance) C4'-P energy: -21.896
bonds (distance) P-C4' energy: -27.082
flat angles C4'-P-C4' energy: -32.540
flat angles P-C4'-P energy: -24.028
tors. eta vs tors. theta energy: -41.962
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: 9, replica: 3
=====================================
Write number: 215
Temperature: 1.300000
Total energy: -516.154657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.154657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.897760 (E_RNA)
where:
Base-Base interactions energy: -363.424
where: short stacking energy: -136.967
Base-Backbone interact. energy: -0.020
local terms energy: -154.012542
where:
bonds (distance) C4'-P energy: -27.001
bonds (distance) P-C4' energy: -26.719
flat angles C4'-P-C4' energy: -28.410
flat angles P-C4'-P energy: -26.002
tors. eta vs tors. theta energy: -45.881
Dist. restrs. and SS energy: 0.743 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 215
Temperature: 1.350000
Total energy: -474.103722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.103722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.898651 (E_RNA)
where:
Base-Base interactions energy: -348.866
where: short stacking energy: -131.336
Base-Backbone interact. energy: 2.537
local terms energy: -128.569919
where:
bonds (distance) C4'-P energy: -17.036
bonds (distance) P-C4' energy: -27.748
flat angles C4'-P-C4' energy: -26.895
flat angles P-C4'-P energy: -16.560
tors. eta vs tors. theta energy: -40.332
Dist. restrs. and SS energy: 0.795 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 216
Temperature: 0.900000
Total energy: -568.601916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.601916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.660665 (E_RNA)
where:
Base-Base interactions energy: -396.842
where: short stacking energy: -154.408
Base-Backbone interact. energy: -0.001
local terms energy: -171.817650
where:
bonds (distance) C4'-P energy: -31.441
bonds (distance) P-C4' energy: -30.334
flat angles C4'-P-C4' energy: -32.948
flat angles P-C4'-P energy: -26.769
tors. eta vs tors. theta energy: -50.326
Dist. restrs. and SS energy: 0.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 216
Temperature: 0.950000
Total energy: -550.948681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.948681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.337432 (E_RNA)
where:
Base-Base interactions energy: -387.360
where: short stacking energy: -152.286
Base-Backbone interact. energy: -0.163
local terms energy: -163.813805
where:
bonds (distance) C4'-P energy: -32.286
bonds (distance) P-C4' energy: -27.505
flat angles C4'-P-C4' energy: -34.855
flat angles P-C4'-P energy: -22.973
tors. eta vs tors. theta energy: -46.195
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 216
Temperature: 1.000000
Total energy: -548.167490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.167490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.279100 (E_RNA)
where:
Base-Base interactions energy: -400.612
where: short stacking energy: -153.536
Base-Backbone interact. energy: -0.003
local terms energy: -147.663735
where:
bonds (distance) C4'-P energy: -24.539
bonds (distance) P-C4' energy: -28.911
flat angles C4'-P-C4' energy: -25.703
flat angles P-C4'-P energy: -23.931
tors. eta vs tors. theta energy: -44.579
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 216
Temperature: 1.050000
Total energy: -546.959402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.959402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.377605 (E_RNA)
where:
Base-Base interactions energy: -388.283
where: short stacking energy: -156.263
Base-Backbone interact. energy: -0.240
local terms energy: -158.854642
where:
bonds (distance) C4'-P energy: -26.920
bonds (distance) P-C4' energy: -32.277
flat angles C4'-P-C4' energy: -32.080
flat angles P-C4'-P energy: -23.029
tors. eta vs tors. theta energy: -44.549
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 216
Temperature: 1.100000
Total energy: -536.344446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.344446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.398174 (E_RNA)
where:
Base-Base interactions energy: -377.938
where: short stacking energy: -146.412
Base-Backbone interact. energy: -0.196
local terms energy: -158.263687
where:
bonds (distance) C4'-P energy: -26.947
bonds (distance) P-C4' energy: -30.115
flat angles C4'-P-C4' energy: -31.992
flat angles P-C4'-P energy: -23.412
tors. eta vs tors. theta energy: -45.798
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 216
Temperature: 1.150000
Total energy: -518.740804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.740804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.046392 (E_RNA)
where:
Base-Base interactions energy: -371.289
where: short stacking energy: -142.318
Base-Backbone interact. energy: -0.000
local terms energy: -147.873626
where:
bonds (distance) C4'-P energy: -30.107
bonds (distance) P-C4' energy: -21.894
flat angles C4'-P-C4' energy: -29.545
flat angles P-C4'-P energy: -21.983
tors. eta vs tors. theta energy: -44.344
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 216
Temperature: 1.200000
Total energy: -517.748769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.748769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.013884 (E_RNA)
where:
Base-Base interactions energy: -376.545
where: short stacking energy: -146.441
Base-Backbone interact. energy: -0.001
local terms energy: -141.620127
where:
bonds (distance) C4'-P energy: -22.310
bonds (distance) P-C4' energy: -25.382
flat angles C4'-P-C4' energy: -30.204
flat angles P-C4'-P energy: -16.528
tors. eta vs tors. theta energy: -47.196
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 216
Temperature: 1.250000
Total energy: -504.324981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.324981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.594637 (E_RNA)
where:
Base-Base interactions energy: -365.082
where: short stacking energy: -138.048
Base-Backbone interact. energy: -0.027
local terms energy: -139.485611
where:
bonds (distance) C4'-P energy: -23.782
bonds (distance) P-C4' energy: -27.431
flat angles C4'-P-C4' energy: -26.178
flat angles P-C4'-P energy: -17.524
tors. eta vs tors. theta energy: -44.571
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 216
Temperature: 1.300000
Total energy: -502.756724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.756724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.112176 (E_RNA)
where:
Base-Base interactions energy: -356.428
where: short stacking energy: -133.957
Base-Backbone interact. energy: -0.007
local terms energy: -148.045758
where:
bonds (distance) C4'-P energy: -26.107
bonds (distance) P-C4' energy: -24.916
flat angles C4'-P-C4' energy: -30.602
flat angles P-C4'-P energy: -21.254
tors. eta vs tors. theta energy: -45.166
Dist. restrs. and SS energy: 0.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.369 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 216
Temperature: 1.350000
Total energy: -474.178202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.178202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.300170 (E_RNA)
where:
Base-Base interactions energy: -342.525
where: short stacking energy: -128.126
Base-Backbone interact. energy: -0.102
local terms energy: -132.673654
where:
bonds (distance) C4'-P energy: -24.355
bonds (distance) P-C4' energy: -16.906
flat angles C4'-P-C4' energy: -32.251
flat angles P-C4'-P energy: -16.808
tors. eta vs tors. theta energy: -42.354
Dist. restrs. and SS energy: 1.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 217
Temperature: 0.900000
Total energy: -562.154885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.154885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.381141 (E_RNA)
where:
Base-Base interactions energy: -402.583
where: short stacking energy: -161.860
Base-Backbone interact. energy: -0.125
local terms energy: -159.672224
where:
bonds (distance) C4'-P energy: -25.013
bonds (distance) P-C4' energy: -30.254
flat angles C4'-P-C4' energy: -32.255
flat angles P-C4'-P energy: -23.272
tors. eta vs tors. theta energy: -48.878
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: 2, replica: 6
=====================================
Write number: 217
Temperature: 0.950000
Total energy: -560.543783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.543783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.626974 (E_RNA)
where:
Base-Base interactions energy: -399.672
where: short stacking energy: -163.456
Base-Backbone interact. energy: -0.122
local terms energy: -160.833722
where:
bonds (distance) C4'-P energy: -18.083
bonds (distance) P-C4' energy: -31.297
flat angles C4'-P-C4' energy: -34.868
flat angles P-C4'-P energy: -27.402
tors. eta vs tors. theta energy: -49.184
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 217
Temperature: 1.000000
Total energy: -556.317985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.317985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.705923 (E_RNA)
where:
Base-Base interactions energy: -389.057
where: short stacking energy: -153.401
Base-Backbone interact. energy: 0.067
local terms energy: -168.217915
where:
bonds (distance) C4'-P energy: -28.299
bonds (distance) P-C4' energy: -32.025
flat angles C4'-P-C4' energy: -35.785
flat angles P-C4'-P energy: -25.618
tors. eta vs tors. theta energy: -46.491
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 217
Temperature: 1.050000
Total energy: -546.269970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.269970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.390046 (E_RNA)
where:
Base-Base interactions energy: -391.278
where: short stacking energy: -151.109
Base-Backbone interact. energy: -0.003
local terms energy: -155.109094
where:
bonds (distance) C4'-P energy: -30.278
bonds (distance) P-C4' energy: -24.598
flat angles C4'-P-C4' energy: -31.034
flat angles P-C4'-P energy: -19.549
tors. eta vs tors. theta energy: -49.649
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 217
Temperature: 1.100000
Total energy: -531.994846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.994846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.384797 (E_RNA)
where:
Base-Base interactions energy: -388.474
where: short stacking energy: -156.140
Base-Backbone interact. energy: -0.006
local terms energy: -143.904959
where:
bonds (distance) C4'-P energy: -25.133
bonds (distance) P-C4' energy: -18.960
flat angles C4'-P-C4' energy: -30.982
flat angles P-C4'-P energy: -21.261
tors. eta vs tors. theta energy: -47.568
Dist. restrs. and SS energy: 0.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 217
Temperature: 1.150000
Total energy: -522.862468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.862468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.656075 (E_RNA)
where:
Base-Base interactions energy: -379.012
where: short stacking energy: -144.406
Base-Backbone interact. energy: -0.023
local terms energy: -144.620759
where:
bonds (distance) C4'-P energy: -19.693
bonds (distance) P-C4' energy: -26.024
flat angles C4'-P-C4' energy: -29.391
flat angles P-C4'-P energy: -22.814
tors. eta vs tors. theta energy: -46.699
Dist. restrs. and SS energy: 0.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 217
Temperature: 1.200000
Total energy: -532.398055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.398055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.451101 (E_RNA)
where:
Base-Base interactions energy: -378.790
where: short stacking energy: -144.411
Base-Backbone interact. energy: -0.020
local terms energy: -153.641214
where:
bonds (distance) C4'-P energy: -24.477
bonds (distance) P-C4' energy: -28.777
flat angles C4'-P-C4' energy: -31.311
flat angles P-C4'-P energy: -22.101
tors. eta vs tors. theta energy: -46.976
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 217
Temperature: 1.250000
Total energy: -513.114972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.114972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.617978 (E_RNA)
where:
Base-Base interactions energy: -373.468
where: short stacking energy: -147.905
Base-Backbone interact. energy: 0.025
local terms energy: -140.175216
where:
bonds (distance) C4'-P energy: -28.404
bonds (distance) P-C4' energy: -22.271
flat angles C4'-P-C4' energy: -29.529
flat angles P-C4'-P energy: -18.799
tors. eta vs tors. theta energy: -41.172
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: 8
=====================================
Write number: 217
Temperature: 1.300000
Total energy: -495.157825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.157825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.946592 (E_RNA)
where:
Base-Base interactions energy: -353.342
where: short stacking energy: -137.240
Base-Backbone interact. energy: -0.008
local terms energy: -142.596324
where:
bonds (distance) C4'-P energy: -23.563
bonds (distance) P-C4' energy: -27.646
flat angles C4'-P-C4' energy: -31.854
flat angles P-C4'-P energy: -13.923
tors. eta vs tors. theta energy: -45.611
Dist. restrs. and SS energy: 0.789 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 217
Temperature: 1.350000
Total energy: -502.114912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.114912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.755215 (E_RNA)
where:
Base-Base interactions energy: -362.708
where: short stacking energy: -143.972
Base-Backbone interact. energy: -0.458
local terms energy: -139.589381
where:
bonds (distance) C4'-P energy: -25.617
bonds (distance) P-C4' energy: -26.479
flat angles C4'-P-C4' energy: -26.535
flat angles P-C4'-P energy: -18.491
tors. eta vs tors. theta energy: -42.467
Dist. restrs. and SS energy: 0.640 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 218
Temperature: 0.900000
Total energy: -570.154473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.154473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.395293 (E_RNA)
where:
Base-Base interactions energy: -409.577
where: short stacking energy: -162.628
Base-Backbone interact. energy: -0.002
local terms energy: -160.816156
where:
bonds (distance) C4'-P energy: -24.658
bonds (distance) P-C4' energy: -30.341
flat angles C4'-P-C4' energy: -30.433
flat angles P-C4'-P energy: -26.372
tors. eta vs tors. theta energy: -49.012
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 218
Temperature: 0.950000
Total energy: -556.662836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.662836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.928267 (E_RNA)
where:
Base-Base interactions energy: -403.194
where: short stacking energy: -160.461
Base-Backbone interact. energy: -0.387
local terms energy: -153.347631
where:
bonds (distance) C4'-P energy: -27.276
bonds (distance) P-C4' energy: -26.613
flat angles C4'-P-C4' energy: -29.696
flat angles P-C4'-P energy: -21.521
tors. eta vs tors. theta energy: -48.241
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 218
Temperature: 1.000000
Total energy: -547.313319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.313319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.608375 (E_RNA)
where:
Base-Base interactions energy: -388.065
where: short stacking energy: -154.853
Base-Backbone interact. energy: -0.168
local terms energy: -159.374852
where:
bonds (distance) C4'-P energy: -27.105
bonds (distance) P-C4' energy: -32.112
flat angles C4'-P-C4' energy: -29.317
flat angles P-C4'-P energy: -22.836
tors. eta vs tors. theta energy: -48.004
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 218
Temperature: 1.050000
Total energy: -543.725337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.725337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.969045 (E_RNA)
where:
Base-Base interactions energy: -383.560
where: short stacking energy: -154.330
Base-Backbone interact. energy: -0.177
local terms energy: -160.232668
where:
bonds (distance) C4'-P energy: -25.670
bonds (distance) P-C4' energy: -30.926
flat angles C4'-P-C4' energy: -28.179
flat angles P-C4'-P energy: -26.613
tors. eta vs tors. theta energy: -48.845
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 218
Temperature: 1.100000
Total energy: -533.495805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.495805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.649378 (E_RNA)
where:
Base-Base interactions energy: -376.529
where: short stacking energy: -148.544
Base-Backbone interact. energy: -0.001
local terms energy: -157.119537
where:
bonds (distance) C4'-P energy: -25.184
bonds (distance) P-C4' energy: -27.705
flat angles C4'-P-C4' energy: -34.467
flat angles P-C4'-P energy: -21.533
tors. eta vs tors. theta energy: -48.231
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 218
Temperature: 1.150000
Total energy: -535.054207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.054207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.267095 (E_RNA)
where:
Base-Base interactions energy: -381.417
where: short stacking energy: -146.704
Base-Backbone interact. energy: -0.003
local terms energy: -153.847432
where:
bonds (distance) C4'-P energy: -25.730
bonds (distance) P-C4' energy: -30.439
flat angles C4'-P-C4' energy: -29.710
flat angles P-C4'-P energy: -23.424
tors. eta vs tors. theta energy: -44.545
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 218
Temperature: 1.200000
Total energy: -516.547797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.547797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.864028 (E_RNA)
where:
Base-Base interactions energy: -382.281
where: short stacking energy: -149.268
Base-Backbone interact. energy: 0.253
local terms energy: -134.835957
where:
bonds (distance) C4'-P energy: -21.477
bonds (distance) P-C4' energy: -25.833
flat angles C4'-P-C4' energy: -28.147
flat angles P-C4'-P energy: -14.933
tors. eta vs tors. theta energy: -44.446
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 218
Temperature: 1.250000
Total energy: -520.937568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.937568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.151295 (E_RNA)
where:
Base-Base interactions energy: -372.105
where: short stacking energy: -141.019
Base-Backbone interact. energy: -0.293
local terms energy: -148.753458
where:
bonds (distance) C4'-P energy: -22.014
bonds (distance) P-C4' energy: -27.117
flat angles C4'-P-C4' energy: -30.703
flat angles P-C4'-P energy: -21.775
tors. eta vs tors. theta energy: -47.144
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: 8
=====================================
Write number: 218
Temperature: 1.300000
Total energy: -511.648579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.648579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.231382 (E_RNA)
where:
Base-Base interactions energy: -379.132
where: short stacking energy: -147.597
Base-Backbone interact. energy: -0.005
local terms energy: -133.094644
where:
bonds (distance) C4'-P energy: -18.692
bonds (distance) P-C4' energy: -28.135
flat angles C4'-P-C4' energy: -26.159
flat angles P-C4'-P energy: -15.038
tors. eta vs tors. theta energy: -45.070
Dist. restrs. and SS energy: 0.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 218
Temperature: 1.350000
Total energy: -476.943166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.943166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.682879 (E_RNA)
where:
Base-Base interactions energy: -354.072
where: short stacking energy: -139.618
Base-Backbone interact. energy: -0.406
local terms energy: -123.204853
where:
bonds (distance) C4'-P energy: -17.846
bonds (distance) P-C4' energy: -27.220
flat angles C4'-P-C4' energy: -17.571
flat angles P-C4'-P energy: -19.587
tors. eta vs tors. theta energy: -40.980
Dist. restrs. and SS energy: 0.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 219
Temperature: 0.900000
Total energy: -565.814560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.814560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.945741 (E_RNA)
where:
Base-Base interactions energy: -404.204
where: short stacking energy: -161.874
Base-Backbone interact. energy: -0.001
local terms energy: -161.740933
where:
bonds (distance) C4'-P energy: -27.476
bonds (distance) P-C4' energy: -29.802
flat angles C4'-P-C4' energy: -31.444
flat angles P-C4'-P energy: -21.633
tors. eta vs tors. theta energy: -51.385
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 219
Temperature: 0.950000
Total energy: -552.497248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.497248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.807614 (E_RNA)
where:
Base-Base interactions energy: -400.211
where: short stacking energy: -156.993
Base-Backbone interact. energy: -0.111
local terms energy: -152.484746
where:
bonds (distance) C4'-P energy: -23.803
bonds (distance) P-C4' energy: -24.934
flat angles C4'-P-C4' energy: -30.344
flat angles P-C4'-P energy: -25.841
tors. eta vs tors. theta energy: -47.563
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 219
Temperature: 1.000000
Total energy: -553.201806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.201806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.361356 (E_RNA)
where:
Base-Base interactions energy: -394.403
where: short stacking energy: -154.553
Base-Backbone interact. energy: -0.279
local terms energy: -158.679027
where:
bonds (distance) C4'-P energy: -25.109
bonds (distance) P-C4' energy: -29.519
flat angles C4'-P-C4' energy: -32.737
flat angles P-C4'-P energy: -20.829
tors. eta vs tors. theta energy: -50.485
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 219
Temperature: 1.050000
Total energy: -543.171084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.171084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.850142 (E_RNA)
where:
Base-Base interactions energy: -388.876
where: short stacking energy: -149.275
Base-Backbone interact. energy: -0.025
local terms energy: -154.949606
where:
bonds (distance) C4'-P energy: -23.008
bonds (distance) P-C4' energy: -29.792
flat angles C4'-P-C4' energy: -34.192
flat angles P-C4'-P energy: -20.992
tors. eta vs tors. theta energy: -46.966
Dist. restrs. and SS energy: 0.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 219
Temperature: 1.100000
Total energy: -544.019899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.019899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.488907 (E_RNA)
where:
Base-Base interactions energy: -393.989
where: short stacking energy: -158.147
Base-Backbone interact. energy: -0.002
local terms energy: -150.498253
where:
bonds (distance) C4'-P energy: -27.579
bonds (distance) P-C4' energy: -24.459
flat angles C4'-P-C4' energy: -32.694
flat angles P-C4'-P energy: -16.311
tors. eta vs tors. theta energy: -49.456
Dist. restrs. and SS energy: 0.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 219
Temperature: 1.150000
Total energy: -516.299630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.299630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.425475 (E_RNA)
where:
Base-Base interactions energy: -380.227
where: short stacking energy: -147.424
Base-Backbone interact. energy: -0.075
local terms energy: -136.123294
where:
bonds (distance) C4'-P energy: -11.162
bonds (distance) P-C4' energy: -28.514
flat angles C4'-P-C4' energy: -29.154
flat angles P-C4'-P energy: -22.480
tors. eta vs tors. theta energy: -44.815
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 219
Temperature: 1.200000
Total energy: -522.683323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.683323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.941625 (E_RNA)
where:
Base-Base interactions energy: -374.018
where: short stacking energy: -150.320
Base-Backbone interact. energy: -0.011
local terms energy: -148.912752
where:
bonds (distance) C4'-P energy: -29.539
bonds (distance) P-C4' energy: -23.384
flat angles C4'-P-C4' energy: -26.762
flat angles P-C4'-P energy: -21.884
tors. eta vs tors. theta energy: -47.343
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 219
Temperature: 1.250000
Total energy: -521.229772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.229772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.742012 (E_RNA)
where:
Base-Base interactions energy: -370.262
where: short stacking energy: -145.068
Base-Backbone interact. energy: -0.005
local terms energy: -151.474473
where:
bonds (distance) C4'-P energy: -27.708
bonds (distance) P-C4' energy: -26.838
flat angles C4'-P-C4' energy: -28.087
flat angles P-C4'-P energy: -24.418
tors. eta vs tors. theta energy: -44.423
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: 9, replica: 3
=====================================
Write number: 219
Temperature: 1.300000
Total energy: -507.952008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.952008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.155630 (E_RNA)
where:
Base-Base interactions energy: -363.691
where: short stacking energy: -139.655
Base-Backbone interact. energy: -0.099
local terms energy: -145.464541
where:
bonds (distance) C4'-P energy: -22.660
bonds (distance) P-C4' energy: -25.324
flat angles C4'-P-C4' energy: -31.345
flat angles P-C4'-P energy: -22.166
tors. eta vs tors. theta energy: -43.969
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.099 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 219
Temperature: 1.350000
Total energy: -485.168136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.168136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.840138 (E_RNA)
where:
Base-Base interactions energy: -354.367
where: short stacking energy: -137.723
Base-Backbone interact. energy: -0.019
local terms energy: -131.454137
where:
bonds (distance) C4'-P energy: -25.067
bonds (distance) P-C4' energy: -25.818
flat angles C4'-P-C4' energy: -19.029
flat angles P-C4'-P energy: -15.959
tors. eta vs tors. theta energy: -45.582
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: 1, replica: 2
=====================================
Write number: 220
Temperature: 0.900000
Total energy: -560.672834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.672834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.383565 (E_RNA)
where:
Base-Base interactions energy: -404.878
where: short stacking energy: -162.164
Base-Backbone interact. energy: -0.291
local terms energy: -156.214931
where:
bonds (distance) C4'-P energy: -27.603
bonds (distance) P-C4' energy: -28.860
flat angles C4'-P-C4' energy: -32.038
flat angles P-C4'-P energy: -19.693
tors. eta vs tors. theta energy: -48.021
Dist. restrs. and SS energy: 0.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 220
Temperature: 0.950000
Total energy: -551.723230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.723230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.821429 (E_RNA)
where:
Base-Base interactions energy: -395.440
where: short stacking energy: -154.276
Base-Backbone interact. energy: -0.187
local terms energy: -156.194266
where:
bonds (distance) C4'-P energy: -27.994
bonds (distance) P-C4' energy: -28.331
flat angles C4'-P-C4' energy: -31.379
flat angles P-C4'-P energy: -18.702
tors. eta vs tors. theta energy: -49.788
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 220
Temperature: 1.000000
Total energy: -540.424723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.424723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.722026 (E_RNA)
where:
Base-Base interactions energy: -387.684
where: short stacking energy: -152.421
Base-Backbone interact. energy: 0.054
local terms energy: -153.092147
where:
bonds (distance) C4'-P energy: -24.546
bonds (distance) P-C4' energy: -29.706
flat angles C4'-P-C4' energy: -30.368
flat angles P-C4'-P energy: -20.696
tors. eta vs tors. theta energy: -47.776
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 220
Temperature: 1.050000
Total energy: -542.335564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.335564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.617682 (E_RNA)
where:
Base-Base interactions energy: -384.509
where: short stacking energy: -153.005
Base-Backbone interact. energy: -0.041
local terms energy: -158.067350
where:
bonds (distance) C4'-P energy: -26.083
bonds (distance) P-C4' energy: -25.065
flat angles C4'-P-C4' energy: -32.934
flat angles P-C4'-P energy: -23.525
tors. eta vs tors. theta energy: -50.461
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 220
Temperature: 1.100000
Total energy: -538.102836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.102836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.228563 (E_RNA)
where:
Base-Base interactions energy: -374.807
where: short stacking energy: -147.605
Base-Backbone interact. energy: -0.181
local terms energy: -163.240173
where:
bonds (distance) C4'-P energy: -29.229
bonds (distance) P-C4' energy: -29.059
flat angles C4'-P-C4' energy: -30.133
flat angles P-C4'-P energy: -25.668
tors. eta vs tors. theta energy: -49.152
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 220
Temperature: 1.150000
Total energy: -545.858753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.858753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.186003 (E_RNA)
where:
Base-Base interactions energy: -398.547
where: short stacking energy: -155.774
Base-Backbone interact. energy: -0.050
local terms energy: -147.588564
where:
bonds (distance) C4'-P energy: -24.541
bonds (distance) P-C4' energy: -25.890
flat angles C4'-P-C4' energy: -29.751
flat angles P-C4'-P energy: -19.464
tors. eta vs tors. theta energy: -47.943
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 220
Temperature: 1.200000
Total energy: -513.665600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.665600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.867956 (E_RNA)
where:
Base-Base interactions energy: -381.501
where: short stacking energy: -148.350
Base-Backbone interact. energy: -0.035
local terms energy: -132.331690
where:
bonds (distance) C4'-P energy: -12.220
bonds (distance) P-C4' energy: -21.852
flat angles C4'-P-C4' energy: -31.854
flat angles P-C4'-P energy: -19.217
tors. eta vs tors. theta energy: -47.189
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 220
Temperature: 1.250000
Total energy: -493.369434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.369434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.551702 (E_RNA)
where:
Base-Base interactions energy: -346.864
where: short stacking energy: -127.843
Base-Backbone interact. energy: -0.003
local terms energy: -147.684883
where:
bonds (distance) C4'-P energy: -27.559
bonds (distance) P-C4' energy: -29.069
flat angles C4'-P-C4' energy: -28.781
flat angles P-C4'-P energy: -19.666
tors. eta vs tors. theta energy: -42.610
Dist. restrs. and SS energy: 1.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 220
Temperature: 1.300000
Total energy: -482.088082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.088082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.476928 (E_RNA)
where:
Base-Base interactions energy: -346.129
where: short stacking energy: -127.592
Base-Backbone interact. energy: -0.025
local terms energy: -136.323625
where:
bonds (distance) C4'-P energy: -25.812
bonds (distance) P-C4' energy: -20.418
flat angles C4'-P-C4' energy: -20.523
flat angles P-C4'-P energy: -23.931
tors. eta vs tors. theta energy: -45.639
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 220
Temperature: 1.350000
Total energy: -499.699781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.699781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.408491 (E_RNA)
where:
Base-Base interactions energy: -362.002
where: short stacking energy: -139.000
Base-Backbone interact. energy: -0.001
local terms energy: -139.314623
where:
bonds (distance) C4'-P energy: -13.397
bonds (distance) P-C4' energy: -24.928
flat angles C4'-P-C4' energy: -33.631
flat angles P-C4'-P energy: -19.048
tors. eta vs tors. theta energy: -48.310
Dist. restrs. and SS energy: 0.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.909 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 221
Temperature: 0.900000
Total energy: -569.765692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.765692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.835072 (E_RNA)
where:
Base-Base interactions energy: -402.147
where: short stacking energy: -159.746
Base-Backbone interact. energy: -0.000
local terms energy: -167.687395
where:
bonds (distance) C4'-P energy: -28.395
bonds (distance) P-C4' energy: -32.370
flat angles C4'-P-C4' energy: -31.712
flat angles P-C4'-P energy: -25.536
tors. eta vs tors. theta energy: -49.674
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 221
Temperature: 0.950000
Total energy: -550.640909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.640909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.877982 (E_RNA)
where:
Base-Base interactions energy: -390.933
where: short stacking energy: -151.953
Base-Backbone interact. energy: -0.052
local terms energy: -159.893496
where:
bonds (distance) C4'-P energy: -26.947
bonds (distance) P-C4' energy: -33.703
flat angles C4'-P-C4' energy: -30.701
flat angles P-C4'-P energy: -23.245
tors. eta vs tors. theta energy: -45.298
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 221
Temperature: 1.000000
Total energy: -552.196334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.196334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.509042 (E_RNA)
where:
Base-Base interactions energy: -397.619
where: short stacking energy: -158.393
Base-Backbone interact. energy: -0.002
local terms energy: -154.887580
where:
bonds (distance) C4'-P energy: -21.405
bonds (distance) P-C4' energy: -30.806
flat angles C4'-P-C4' energy: -29.214
flat angles P-C4'-P energy: -25.592
tors. eta vs tors. theta energy: -47.871
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 221
Temperature: 1.050000
Total energy: -545.069238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.069238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.285978 (E_RNA)
where:
Base-Base interactions energy: -384.657
where: short stacking energy: -152.216
Base-Backbone interact. energy: -0.008
local terms energy: -160.620310
where:
bonds (distance) C4'-P energy: -32.224
bonds (distance) P-C4' energy: -31.220
flat angles C4'-P-C4' energy: -31.448
flat angles P-C4'-P energy: -17.757
tors. eta vs tors. theta energy: -47.971
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 221
Temperature: 1.100000
Total energy: -522.935341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.935341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.419131 (E_RNA)
where:
Base-Base interactions energy: -380.458
where: short stacking energy: -142.955
Base-Backbone interact. energy: 1.689
local terms energy: -145.671334
where:
bonds (distance) C4'-P energy: -22.933
bonds (distance) P-C4' energy: -29.610
flat angles C4'-P-C4' energy: -27.673
flat angles P-C4'-P energy: -20.930
tors. eta vs tors. theta energy: -44.526
Dist. restrs. and SS energy: 0.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.021 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 221
Temperature: 1.150000
Total energy: -529.352014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.352014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.816845 (E_RNA)
where:
Base-Base interactions energy: -380.638
where: short stacking energy: -149.319
Base-Backbone interact. energy: -0.002
local terms energy: -149.374822
where:
bonds (distance) C4'-P energy: -25.506
bonds (distance) P-C4' energy: -24.781
flat angles C4'-P-C4' energy: -30.347
flat angles P-C4'-P energy: -22.572
tors. eta vs tors. theta energy: -46.170
Dist. restrs. and SS energy: 0.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 221
Temperature: 1.200000
Total energy: -507.505269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.505269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.683797 (E_RNA)
where:
Base-Base interactions energy: -367.750
where: short stacking energy: -150.130
Base-Backbone interact. energy: -0.002
local terms energy: -139.931676
where:
bonds (distance) C4'-P energy: -20.854
bonds (distance) P-C4' energy: -18.660
flat angles C4'-P-C4' energy: -27.841
flat angles P-C4'-P energy: -23.976
tors. eta vs tors. theta energy: -48.601
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: 8, replica: 9
=====================================
Write number: 221
Temperature: 1.250000
Total energy: -497.156217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.156217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.729949 (E_RNA)
where:
Base-Base interactions energy: -365.988
where: short stacking energy: -145.851
Base-Backbone interact. energy: -0.035
local terms energy: -131.707016
where:
bonds (distance) C4'-P energy: -21.032
bonds (distance) P-C4' energy: -24.419
flat angles C4'-P-C4' energy: -25.211
flat angles P-C4'-P energy: -14.059
tors. eta vs tors. theta energy: -46.986
Dist. restrs. and SS energy: 0.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 221
Temperature: 1.300000
Total energy: -500.242506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.242506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.881783 (E_RNA)
where:
Base-Base interactions energy: -369.946
where: short stacking energy: -142.486
Base-Backbone interact. energy: -0.008
local terms energy: -130.927721
where:
bonds (distance) C4'-P energy: -23.418
bonds (distance) P-C4' energy: -11.847
flat angles C4'-P-C4' energy: -29.667
flat angles P-C4'-P energy: -21.029
tors. eta vs tors. theta energy: -44.967
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: 10, replica: 3
=====================================
Write number: 221
Temperature: 1.350000
Total energy: -495.921795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.921795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.193511 (E_RNA)
where:
Base-Base interactions energy: -368.429
where: short stacking energy: -139.354
Base-Backbone interact. energy: -0.015
local terms energy: -127.749890
where:
bonds (distance) C4'-P energy: -12.994
bonds (distance) P-C4' energy: -15.223
flat angles C4'-P-C4' energy: -30.089
flat angles P-C4'-P energy: -20.982
tors. eta vs tors. theta energy: -48.462
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 222
Temperature: 0.900000
Total energy: -565.514742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.514742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.756731 (E_RNA)
where:
Base-Base interactions energy: -402.270
where: short stacking energy: -161.133
Base-Backbone interact. energy: -0.000
local terms energy: -163.772771
where:
bonds (distance) C4'-P energy: -26.712
bonds (distance) P-C4' energy: -30.799
flat angles C4'-P-C4' energy: -32.765
flat angles P-C4'-P energy: -23.589
tors. eta vs tors. theta energy: -49.908
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 222
Temperature: 0.950000
Total energy: -558.389980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.389980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.912755 (E_RNA)
where:
Base-Base interactions energy: -401.618
where: short stacking energy: -159.547
Base-Backbone interact. energy: -0.002
local terms energy: -157.293091
where:
bonds (distance) C4'-P energy: -26.075
bonds (distance) P-C4' energy: -31.102
flat angles C4'-P-C4' energy: -27.616
flat angles P-C4'-P energy: -23.974
tors. eta vs tors. theta energy: -48.527
Dist. restrs. and SS energy: 0.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 222
Temperature: 1.000000
Total energy: -559.993761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.993761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.247995 (E_RNA)
where:
Base-Base interactions energy: -393.555
where: short stacking energy: -155.591
Base-Backbone interact. energy: -0.349
local terms energy: -167.113080
where:
bonds (distance) C4'-P energy: -30.556
bonds (distance) P-C4' energy: -29.389
flat angles C4'-P-C4' energy: -35.917
flat angles P-C4'-P energy: -26.228
tors. eta vs tors. theta energy: -45.024
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.769 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 222
Temperature: 1.050000
Total energy: -535.167180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.167180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.688591 (E_RNA)
where:
Base-Base interactions energy: -390.298
where: short stacking energy: -156.827
Base-Backbone interact. energy: -0.046
local terms energy: -145.345061
where:
bonds (distance) C4'-P energy: -18.667
bonds (distance) P-C4' energy: -26.053
flat angles C4'-P-C4' energy: -30.521
flat angles P-C4'-P energy: -21.697
tors. eta vs tors. theta energy: -48.408
Dist. restrs. and SS energy: 0.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 222
Temperature: 1.100000
Total energy: -530.488150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.488150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.695624 (E_RNA)
where:
Base-Base interactions energy: -380.400
where: short stacking energy: -151.794
Base-Backbone interact. energy: -0.001
local terms energy: -151.953656
where:
bonds (distance) C4'-P energy: -26.707
bonds (distance) P-C4' energy: -30.701
flat angles C4'-P-C4' energy: -31.215
flat angles P-C4'-P energy: -17.962
tors. eta vs tors. theta energy: -45.368
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.659 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 222
Temperature: 1.150000
Total energy: -521.749510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.749510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.014773 (E_RNA)
where:
Base-Base interactions energy: -381.670
where: short stacking energy: -147.785
Base-Backbone interact. energy: -0.016
local terms energy: -140.328482
where:
bonds (distance) C4'-P energy: -19.969
bonds (distance) P-C4' energy: -25.687
flat angles C4'-P-C4' energy: -26.740
flat angles P-C4'-P energy: -20.912
tors. eta vs tors. theta energy: -47.020
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 222
Temperature: 1.200000
Total energy: -516.491009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.491009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.828794 (E_RNA)
where:
Base-Base interactions energy: -373.215
where: short stacking energy: -143.126
Base-Backbone interact. energy: -0.156
local terms energy: -143.457943
where:
bonds (distance) C4'-P energy: -23.413
bonds (distance) P-C4' energy: -22.717
flat angles C4'-P-C4' energy: -29.880
flat angles P-C4'-P energy: -21.855
tors. eta vs tors. theta energy: -45.594
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 222
Temperature: 1.250000
Total energy: -492.667038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.667038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.285524 (E_RNA)
where:
Base-Base interactions energy: -353.196
where: short stacking energy: -131.736
Base-Backbone interact. energy: -0.021
local terms energy: -140.068635
where:
bonds (distance) C4'-P energy: -28.628
bonds (distance) P-C4' energy: -23.494
flat angles C4'-P-C4' energy: -29.874
flat angles P-C4'-P energy: -20.787
tors. eta vs tors. theta energy: -37.286
Dist. restrs. and SS energy: 0.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 222
Temperature: 1.300000
Total energy: -504.072682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.072682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.248082 (E_RNA)
where:
Base-Base interactions energy: -362.758
where: short stacking energy: -139.667
Base-Backbone interact. energy: -0.003
local terms energy: -141.486779
where:
bonds (distance) C4'-P energy: -21.937
bonds (distance) P-C4' energy: -20.392
flat angles C4'-P-C4' energy: -30.817
flat angles P-C4'-P energy: -23.548
tors. eta vs tors. theta energy: -44.792
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 222
Temperature: 1.350000
Total energy: -483.203721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.203721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.660002 (E_RNA)
where:
Base-Base interactions energy: -351.099
where: short stacking energy: -133.198
Base-Backbone interact. energy: -0.171
local terms energy: -132.389506
where:
bonds (distance) C4'-P energy: -24.005
bonds (distance) P-C4' energy: -24.168
flat angles C4'-P-C4' energy: -25.162
flat angles P-C4'-P energy: -15.134
tors. eta vs tors. theta energy: -43.921
Dist. restrs. and SS energy: 0.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 223
Temperature: 0.900000
Total energy: -557.562412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.562412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.861648 (E_RNA)
where:
Base-Base interactions energy: -397.170
where: short stacking energy: -160.293
Base-Backbone interact. energy: -0.008
local terms energy: -160.683676
where:
bonds (distance) C4'-P energy: -21.246
bonds (distance) P-C4' energy: -30.648
flat angles C4'-P-C4' energy: -34.718
flat angles P-C4'-P energy: -25.561
tors. eta vs tors. theta energy: -48.510
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 223
Temperature: 0.950000
Total energy: -568.356142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.356142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.536255 (E_RNA)
where:
Base-Base interactions energy: -401.676
where: short stacking energy: -164.035
Base-Backbone interact. energy: -0.006
local terms energy: -166.854542
where:
bonds (distance) C4'-P energy: -28.459
bonds (distance) P-C4' energy: -29.645
flat angles C4'-P-C4' energy: -32.593
flat angles P-C4'-P energy: -24.567
tors. eta vs tors. theta energy: -51.591
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 223
Temperature: 1.000000
Total energy: -554.563832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.563832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.958329 (E_RNA)
where:
Base-Base interactions energy: -403.483
where: short stacking energy: -158.383
Base-Backbone interact. energy: -0.035
local terms energy: -151.440383
where:
bonds (distance) C4'-P energy: -26.811
bonds (distance) P-C4' energy: -30.423
flat angles C4'-P-C4' energy: -27.533
flat angles P-C4'-P energy: -21.247
tors. eta vs tors. theta energy: -45.426
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 223
Temperature: 1.050000
Total energy: -547.552947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.552947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.599446 (E_RNA)
where:
Base-Base interactions energy: -390.621
where: short stacking energy: -152.793
Base-Backbone interact. energy: -0.003
local terms energy: -156.974759
where:
bonds (distance) C4'-P energy: -28.260
bonds (distance) P-C4' energy: -24.518
flat angles C4'-P-C4' energy: -32.258
flat angles P-C4'-P energy: -21.337
tors. eta vs tors. theta energy: -50.602
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: 5, replica: 10
=====================================
Write number: 223
Temperature: 1.100000
Total energy: -533.131082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.131082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.661385 (E_RNA)
where:
Base-Base interactions energy: -384.898
where: short stacking energy: -152.528
Base-Backbone interact. energy: -0.001
local terms energy: -148.826391
where:
bonds (distance) C4'-P energy: -20.973
bonds (distance) P-C4' energy: -27.816
flat angles C4'-P-C4' energy: -30.825
flat angles P-C4'-P energy: -21.198
tors. eta vs tors. theta energy: -48.015
Dist. restrs. and SS energy: 0.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 223
Temperature: 1.150000
Total energy: -520.566392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.566392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.758005 (E_RNA)
where:
Base-Base interactions energy: -382.324
where: short stacking energy: -146.821
Base-Backbone interact. energy: -0.016
local terms energy: -138.418201
where:
bonds (distance) C4'-P energy: -28.135
bonds (distance) P-C4' energy: -17.405
flat angles C4'-P-C4' energy: -27.543
flat angles P-C4'-P energy: -19.740
tors. eta vs tors. theta energy: -45.595
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 223
Temperature: 1.200000
Total energy: -519.461084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.461084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.159008 (E_RNA)
where:
Base-Base interactions energy: -385.590
where: short stacking energy: -152.580
Base-Backbone interact. energy: -0.002
local terms energy: -134.566610
where:
bonds (distance) C4'-P energy: -19.173
bonds (distance) P-C4' energy: -22.522
flat angles C4'-P-C4' energy: -33.041
flat angles P-C4'-P energy: -15.667
tors. eta vs tors. theta energy: -44.163
Dist. restrs. and SS energy: 0.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 223
Temperature: 1.250000
Total energy: -503.095184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.095184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.795729 (E_RNA)
where:
Base-Base interactions energy: -355.359
where: short stacking energy: -141.580
Base-Backbone interact. energy: -0.009
local terms energy: -148.427379
where:
bonds (distance) C4'-P energy: -21.505
bonds (distance) P-C4' energy: -22.954
flat angles C4'-P-C4' energy: -34.145
flat angles P-C4'-P energy: -22.728
tors. eta vs tors. theta energy: -47.096
Dist. restrs. and SS energy: 0.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 223
Temperature: 1.300000
Total energy: -463.462851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.462851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.829828 (E_RNA)
where:
Base-Base interactions energy: -352.059
where: short stacking energy: -131.281
Base-Backbone interact. energy: -0.041
local terms energy: -112.729024
where:
bonds (distance) C4'-P energy: -11.755
bonds (distance) P-C4' energy: -26.589
flat angles C4'-P-C4' energy: -22.398
flat angles P-C4'-P energy: -11.253
tors. eta vs tors. theta energy: -40.734
Dist. restrs. and SS energy: 1.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 223
Temperature: 1.350000
Total energy: -482.055035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.055035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.319146 (E_RNA)
where:
Base-Base interactions energy: -355.881
where: short stacking energy: -142.815
Base-Backbone interact. energy: -0.412
local terms energy: -126.025703
where:
bonds (distance) C4'-P energy: -17.857
bonds (distance) P-C4' energy: -19.952
flat angles C4'-P-C4' energy: -22.186
flat angles P-C4'-P energy: -19.560
tors. eta vs tors. theta energy: -46.471
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 224
Temperature: 0.900000
Total energy: -566.408977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.408977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.561960 (E_RNA)
where:
Base-Base interactions energy: -402.845
where: short stacking energy: -163.624
Base-Backbone interact. energy: -0.003
local terms energy: -163.714566
where:
bonds (distance) C4'-P energy: -27.697
bonds (distance) P-C4' energy: -26.763
flat angles C4'-P-C4' energy: -32.799
flat angles P-C4'-P energy: -27.178
tors. eta vs tors. theta energy: -49.279
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 224
Temperature: 0.950000
Total energy: -549.274943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.274943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.423521 (E_RNA)
where:
Base-Base interactions energy: -389.748
where: short stacking energy: -148.243
Base-Backbone interact. energy: -0.003
local terms energy: -159.671869
where:
bonds (distance) C4'-P energy: -27.485
bonds (distance) P-C4' energy: -28.405
flat angles C4'-P-C4' energy: -30.173
flat angles P-C4'-P energy: -25.860
tors. eta vs tors. theta energy: -47.749
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: 3, replica: 4
=====================================
Write number: 224
Temperature: 1.000000
Total energy: -551.245798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.245798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.472541 (E_RNA)
where:
Base-Base interactions energy: -387.159
where: short stacking energy: -153.220
Base-Backbone interact. energy: -0.028
local terms energy: -164.285602
where:
bonds (distance) C4'-P energy: -31.331
bonds (distance) P-C4' energy: -30.457
flat angles C4'-P-C4' energy: -32.647
flat angles P-C4'-P energy: -22.181
tors. eta vs tors. theta energy: -47.670
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: 7
=====================================
Write number: 224
Temperature: 1.050000
Total energy: -525.593912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.593912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.712688 (E_RNA)
where:
Base-Base interactions energy: -385.711
where: short stacking energy: -147.122
Base-Backbone interact. energy: -0.073
local terms energy: -139.928056
where:
bonds (distance) C4'-P energy: -21.436
bonds (distance) P-C4' energy: -25.977
flat angles C4'-P-C4' energy: -31.837
flat angles P-C4'-P energy: -17.939
tors. eta vs tors. theta energy: -42.739
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 224
Temperature: 1.100000
Total energy: -527.025601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.025601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.566268 (E_RNA)
where:
Base-Base interactions energy: -375.874
where: short stacking energy: -146.454
Base-Backbone interact. energy: -0.001
local terms energy: -151.691491
where:
bonds (distance) C4'-P energy: -20.203
bonds (distance) P-C4' energy: -29.479
flat angles C4'-P-C4' energy: -29.948
flat angles P-C4'-P energy: -25.909
tors. eta vs tors. theta energy: -46.152
Dist. restrs. and SS energy: 0.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 224
Temperature: 1.150000
Total energy: -523.387915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.387915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.017843 (E_RNA)
where:
Base-Base interactions energy: -371.364
where: short stacking energy: -147.515
Base-Backbone interact. energy: -0.002
local terms energy: -152.652334
where:
bonds (distance) C4'-P energy: -22.045
bonds (distance) P-C4' energy: -30.300
flat angles C4'-P-C4' energy: -32.491
flat angles P-C4'-P energy: -20.852
tors. eta vs tors. theta energy: -46.965
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: 224
Temperature: 1.200000
Total energy: -524.412019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.412019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.742908 (E_RNA)
where:
Base-Base interactions energy: -387.084
where: short stacking energy: -151.802
Base-Backbone interact. energy: -0.194
local terms energy: -137.465470
where:
bonds (distance) C4'-P energy: -21.699
bonds (distance) P-C4' energy: -21.612
flat angles C4'-P-C4' energy: -30.928
flat angles P-C4'-P energy: -21.068
tors. eta vs tors. theta energy: -42.158
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 224
Temperature: 1.250000
Total energy: -518.892490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.892490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.415882 (E_RNA)
where:
Base-Base interactions energy: -368.035
where: short stacking energy: -143.008
Base-Backbone interact. energy: -0.047
local terms energy: -151.333586
where:
bonds (distance) C4'-P energy: -26.469
bonds (distance) P-C4' energy: -25.403
flat angles C4'-P-C4' energy: -32.109
flat angles P-C4'-P energy: -21.382
tors. eta vs tors. theta energy: -45.970
Dist. restrs. and SS energy: 0.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 224
Temperature: 1.300000
Total energy: -469.535072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.535072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.937670 (E_RNA)
where:
Base-Base interactions energy: -338.346
where: short stacking energy: -134.658
Base-Backbone interact. energy: -0.107
local terms energy: -131.484468
where:
bonds (distance) C4'-P energy: -21.022
bonds (distance) P-C4' energy: -17.317
flat angles C4'-P-C4' energy: -28.311
flat angles P-C4'-P energy: -23.158
tors. eta vs tors. theta energy: -41.676
Dist. restrs. and SS energy: 0.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 224
Temperature: 1.350000
Total energy: -477.543260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.543260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.228369 (E_RNA)
where:
Base-Base interactions energy: -354.271
where: short stacking energy: -137.768
Base-Backbone interact. energy: -0.046
local terms energy: -123.911037
where:
bonds (distance) C4'-P energy: -26.892
bonds (distance) P-C4' energy: -17.204
flat angles C4'-P-C4' energy: -22.490
flat angles P-C4'-P energy: -17.546
tors. eta vs tors. theta energy: -39.779
Dist. restrs. and SS energy: 0.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 225
Temperature: 0.900000
Total energy: -566.132411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.132411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.345349 (E_RNA)
where:
Base-Base interactions energy: -407.271
where: short stacking energy: -164.859
Base-Backbone interact. energy: -0.000
local terms energy: -159.073521
where:
bonds (distance) C4'-P energy: -27.294
bonds (distance) P-C4' energy: -26.272
flat angles C4'-P-C4' energy: -32.061
flat angles P-C4'-P energy: -25.934
tors. eta vs tors. theta energy: -47.513
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 225
Temperature: 0.950000
Total energy: -549.298749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.298749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.389680 (E_RNA)
where:
Base-Base interactions energy: -385.067
where: short stacking energy: -157.504
Base-Backbone interact. energy: -0.587
local terms energy: -164.735282
where:
bonds (distance) C4'-P energy: -28.884
bonds (distance) P-C4' energy: -26.516
flat angles C4'-P-C4' energy: -35.802
flat angles P-C4'-P energy: -23.735
tors. eta vs tors. theta energy: -49.798
Dist. restrs. and SS energy: 1.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 225
Temperature: 1.000000
Total energy: -549.178700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.178700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.414236 (E_RNA)
where:
Base-Base interactions energy: -392.728
where: short stacking energy: -151.956
Base-Backbone interact. energy: -0.002
local terms energy: -156.683802
where:
bonds (distance) C4'-P energy: -29.221
bonds (distance) P-C4' energy: -27.658
flat angles C4'-P-C4' energy: -31.793
flat angles P-C4'-P energy: -19.386
tors. eta vs tors. theta energy: -48.626
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 225
Temperature: 1.050000
Total energy: -537.115071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.115071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.601856 (E_RNA)
where:
Base-Base interactions energy: -381.341
where: short stacking energy: -152.509
Base-Backbone interact. energy: -0.006
local terms energy: -156.254074
where:
bonds (distance) C4'-P energy: -26.491
bonds (distance) P-C4' energy: -26.225
flat angles C4'-P-C4' energy: -35.988
flat angles P-C4'-P energy: -21.549
tors. eta vs tors. theta energy: -46.001
Dist. restrs. and SS energy: 0.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 225
Temperature: 1.100000
Total energy: -523.467983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.467983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.944052 (E_RNA)
where:
Base-Base interactions energy: -372.645
where: short stacking energy: -148.655
Base-Backbone interact. energy: -0.036
local terms energy: -151.263010
where:
bonds (distance) C4'-P energy: -29.308
bonds (distance) P-C4' energy: -23.046
flat angles C4'-P-C4' energy: -31.481
flat angles P-C4'-P energy: -20.061
tors. eta vs tors. theta energy: -47.368
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: 6, replica: 1
=====================================
Write number: 225
Temperature: 1.150000
Total energy: -522.855245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.855245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.230515 (E_RNA)
where:
Base-Base interactions energy: -368.312
where: short stacking energy: -147.302
Base-Backbone interact. energy: -0.000
local terms energy: -154.917692
where:
bonds (distance) C4'-P energy: -30.836
bonds (distance) P-C4' energy: -30.717
flat angles C4'-P-C4' energy: -27.299
flat angles P-C4'-P energy: -20.068
tors. eta vs tors. theta energy: -45.998
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 225
Temperature: 1.200000
Total energy: -524.043386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.043386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.687980 (E_RNA)
where:
Base-Base interactions energy: -375.926
where: short stacking energy: -150.111
Base-Backbone interact. energy: -0.002
local terms energy: -148.760143
where:
bonds (distance) C4'-P energy: -22.609
bonds (distance) P-C4' energy: -25.435
flat angles C4'-P-C4' energy: -30.292
flat angles P-C4'-P energy: -22.334
tors. eta vs tors. theta energy: -48.091
Dist. restrs. and SS energy: 0.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 225
Temperature: 1.250000
Total energy: -493.559644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.559644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.796335 (E_RNA)
where:
Base-Base interactions energy: -364.269
where: short stacking energy: -137.858
Base-Backbone interact. energy: 0.703
local terms energy: -131.706461
where:
bonds (distance) C4'-P energy: -21.389
bonds (distance) P-C4' energy: -24.406
flat angles C4'-P-C4' energy: -29.866
flat angles P-C4'-P energy: -15.633
tors. eta vs tors. theta energy: -40.412
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.476 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 225
Temperature: 1.300000
Total energy: -493.542947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.542947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.924122 (E_RNA)
where:
Base-Base interactions energy: -363.106
where: short stacking energy: -136.451
Base-Backbone interact. energy: -0.011
local terms energy: -130.806705
where:
bonds (distance) C4'-P energy: -21.998
bonds (distance) P-C4' energy: -25.007
flat angles C4'-P-C4' energy: -27.903
flat angles P-C4'-P energy: -12.929
tors. eta vs tors. theta energy: -42.970
Dist. restrs. and SS energy: 0.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 225
Temperature: 1.350000
Total energy: -483.693260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.693260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.779992 (E_RNA)
where:
Base-Base interactions energy: -357.784
where: short stacking energy: -133.878
Base-Backbone interact. energy: -0.024
local terms energy: -125.971640
where:
bonds (distance) C4'-P energy: -26.503
bonds (distance) P-C4' energy: -20.912
flat angles C4'-P-C4' energy: -24.488
flat angles P-C4'-P energy: -13.328
tors. eta vs tors. theta energy: -40.741
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: 1, replica: 2
=====================================
Write number: 226
Temperature: 0.900000
Total energy: -557.674731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.674731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.833668 (E_RNA)
where:
Base-Base interactions energy: -394.886
where: short stacking energy: -155.091
Base-Backbone interact. energy: -0.217
local terms energy: -162.731265
where:
bonds (distance) C4'-P energy: -33.802
bonds (distance) P-C4' energy: -27.799
flat angles C4'-P-C4' energy: -30.795
flat angles P-C4'-P energy: -20.203
tors. eta vs tors. theta energy: -50.132
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 226
Temperature: 0.950000
Total energy: -558.222103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.222103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.338900 (E_RNA)
where:
Base-Base interactions energy: -401.513
where: short stacking energy: -160.734
Base-Backbone interact. energy: -0.002
local terms energy: -156.823966
where:
bonds (distance) C4'-P energy: -27.345
bonds (distance) P-C4' energy: -24.360
flat angles C4'-P-C4' energy: -31.592
flat angles P-C4'-P energy: -26.093
tors. eta vs tors. theta energy: -47.435
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 226
Temperature: 1.000000
Total energy: -545.715098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.715098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.803644 (E_RNA)
where:
Base-Base interactions energy: -396.781
where: short stacking energy: -156.500
Base-Backbone interact. energy: -0.003
local terms energy: -149.019458
where:
bonds (distance) C4'-P energy: -24.325
bonds (distance) P-C4' energy: -29.757
flat angles C4'-P-C4' energy: -23.839
flat angles P-C4'-P energy: -24.811
tors. eta vs tors. theta energy: -46.287
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 226
Temperature: 1.050000
Total energy: -539.208064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.208064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.624714 (E_RNA)
where:
Base-Base interactions energy: -384.309
where: short stacking energy: -154.554
Base-Backbone interact. energy: -0.001
local terms energy: -155.314749
where:
bonds (distance) C4'-P energy: -27.547
bonds (distance) P-C4' energy: -26.614
flat angles C4'-P-C4' energy: -31.013
flat angles P-C4'-P energy: -24.129
tors. eta vs tors. theta energy: -46.011
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 226
Temperature: 1.100000
Total energy: -543.745484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.745484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.207737 (E_RNA)
where:
Base-Base interactions energy: -393.323
where: short stacking energy: -156.869
Base-Backbone interact. energy: -0.010
local terms energy: -150.874572
where:
bonds (distance) C4'-P energy: -20.451
bonds (distance) P-C4' energy: -26.857
flat angles C4'-P-C4' energy: -30.606
flat angles P-C4'-P energy: -26.033
tors. eta vs tors. theta energy: -46.928
Dist. restrs. and SS energy: 0.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 226
Temperature: 1.150000
Total energy: -524.924963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.924963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.393037 (E_RNA)
where:
Base-Base interactions energy: -382.698
where: short stacking energy: -151.660
Base-Backbone interact. energy: -0.003
local terms energy: -142.691937
where:
bonds (distance) C4'-P energy: -20.187
bonds (distance) P-C4' energy: -22.110
flat angles C4'-P-C4' energy: -31.639
flat angles P-C4'-P energy: -22.696
tors. eta vs tors. theta energy: -46.061
Dist. restrs. and SS energy: 0.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 226
Temperature: 1.200000
Total energy: -505.422162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.422162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.829960 (E_RNA)
where:
Base-Base interactions energy: -361.560
where: short stacking energy: -145.386
Base-Backbone interact. energy: -0.003
local terms energy: -145.823932
where:
bonds (distance) C4'-P energy: -26.748
bonds (distance) P-C4' energy: -27.264
flat angles C4'-P-C4' energy: -26.268
flat angles P-C4'-P energy: -22.705
tors. eta vs tors. theta energy: -42.840
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.556 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 226
Temperature: 1.250000
Total energy: -515.640354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.640354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.812604 (E_RNA)
where:
Base-Base interactions energy: -377.975
where: short stacking energy: -149.213
Base-Backbone interact. energy: -0.011
local terms energy: -137.826257
where:
bonds (distance) C4'-P energy: -26.260
bonds (distance) P-C4' energy: -17.319
flat angles C4'-P-C4' energy: -25.926
flat angles P-C4'-P energy: -17.912
tors. eta vs tors. theta energy: -50.409
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: 9, replica: 8
=====================================
Write number: 226
Temperature: 1.300000
Total energy: -474.711052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.711052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.000883 (E_RNA)
where:
Base-Base interactions energy: -341.776
where: short stacking energy: -125.063
Base-Backbone interact. energy: -0.102
local terms energy: -134.123016
where:
bonds (distance) C4'-P energy: -22.869
bonds (distance) P-C4' energy: -27.205
flat angles C4'-P-C4' energy: -29.528
flat angles P-C4'-P energy: -16.729
tors. eta vs tors. theta energy: -37.791
Dist. restrs. and SS energy: 1.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 226
Temperature: 1.350000
Total energy: -505.055000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.055000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.229082 (E_RNA)
where:
Base-Base interactions energy: -376.378
where: short stacking energy: -144.153
Base-Backbone interact. energy: -0.172
local terms energy: -128.679180
where:
bonds (distance) C4'-P energy: -18.378
bonds (distance) P-C4' energy: -18.784
flat angles C4'-P-C4' energy: -28.137
flat angles P-C4'-P energy: -18.832
tors. eta vs tors. theta energy: -44.548
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 227
Temperature: 0.900000
Total energy: -553.854587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.854587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.087304 (E_RNA)
where:
Base-Base interactions energy: -390.400
where: short stacking energy: -152.239
Base-Backbone interact. energy: -0.004
local terms energy: -163.683263
where:
bonds (distance) C4'-P energy: -26.350
bonds (distance) P-C4' energy: -32.787
flat angles C4'-P-C4' energy: -29.493
flat angles P-C4'-P energy: -25.880
tors. eta vs tors. theta energy: -49.173
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: 6
=====================================
Write number: 227
Temperature: 0.950000
Total energy: -559.831879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.831879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.046949 (E_RNA)
where:
Base-Base interactions energy: -401.077
where: short stacking energy: -158.390
Base-Backbone interact. energy: -0.169
local terms energy: -158.800605
where:
bonds (distance) C4'-P energy: -19.522
bonds (distance) P-C4' energy: -30.415
flat angles C4'-P-C4' energy: -33.053
flat angles P-C4'-P energy: -24.651
tors. eta vs tors. theta energy: -51.160
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 227
Temperature: 1.000000
Total energy: -543.183329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.183329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.480448 (E_RNA)
where:
Base-Base interactions energy: -389.140
where: short stacking energy: -153.856
Base-Backbone interact. energy: -0.012
local terms energy: -154.328808
where:
bonds (distance) C4'-P energy: -31.142
bonds (distance) P-C4' energy: -29.000
flat angles C4'-P-C4' energy: -30.309
flat angles P-C4'-P energy: -20.599
tors. eta vs tors. theta energy: -43.279
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 227
Temperature: 1.050000
Total energy: -540.297614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.297614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.714010 (E_RNA)
where:
Base-Base interactions energy: -384.973
where: short stacking energy: -150.041
Base-Backbone interact. energy: -0.003
local terms energy: -155.737826
where:
bonds (distance) C4'-P energy: -26.878
bonds (distance) P-C4' energy: -31.192
flat angles C4'-P-C4' energy: -28.056
flat angles P-C4'-P energy: -22.393
tors. eta vs tors. theta energy: -47.219
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 227
Temperature: 1.100000
Total energy: -535.903840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.903840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.190105 (E_RNA)
where:
Base-Base interactions energy: -382.089
where: short stacking energy: -153.194
Base-Backbone interact. energy: -0.002
local terms energy: -154.099149
where:
bonds (distance) C4'-P energy: -30.029
bonds (distance) P-C4' energy: -27.058
flat angles C4'-P-C4' energy: -28.772
flat angles P-C4'-P energy: -19.726
tors. eta vs tors. theta energy: -48.514
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 227
Temperature: 1.150000
Total energy: -515.063671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.063671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.314026 (E_RNA)
where:
Base-Base interactions energy: -375.410
where: short stacking energy: -152.969
Base-Backbone interact. energy: 0.310
local terms energy: -141.214240
where:
bonds (distance) C4'-P energy: -24.626
bonds (distance) P-C4' energy: -22.775
flat angles C4'-P-C4' energy: -29.837
flat angles P-C4'-P energy: -18.246
tors. eta vs tors. theta energy: -45.730
Dist. restrs. and SS energy: 1.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 227
Temperature: 1.200000
Total energy: -504.546154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.546154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.642102 (E_RNA)
where:
Base-Base interactions energy: -366.630
where: short stacking energy: -142.937
Base-Backbone interact. energy: -0.942
local terms energy: -137.069502
where:
bonds (distance) C4'-P energy: -18.748
bonds (distance) P-C4' energy: -26.639
flat angles C4'-P-C4' energy: -28.415
flat angles P-C4'-P energy: -20.469
tors. eta vs tors. theta energy: -42.799
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: 8, replica: 10
=====================================
Write number: 227
Temperature: 1.250000
Total energy: -516.019993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.019993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.160239 (E_RNA)
where:
Base-Base interactions energy: -367.654
where: short stacking energy: -137.122
Base-Backbone interact. energy: -0.049
local terms energy: -148.875820
where:
bonds (distance) C4'-P energy: -25.301
bonds (distance) P-C4' energy: -30.267
flat angles C4'-P-C4' energy: -27.903
flat angles P-C4'-P energy: -21.078
tors. eta vs tors. theta energy: -44.327
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 227
Temperature: 1.300000
Total energy: -502.106180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.106180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.512735 (E_RNA)
where:
Base-Base interactions energy: -361.727
where: short stacking energy: -139.161
Base-Backbone interact. energy: -0.125
local terms energy: -140.660858
where:
bonds (distance) C4'-P energy: -23.992
bonds (distance) P-C4' energy: -18.545
flat angles C4'-P-C4' energy: -33.535
flat angles P-C4'-P energy: -20.953
tors. eta vs tors. theta energy: -43.636
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 227
Temperature: 1.350000
Total energy: -459.343615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.343615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.814520 (E_RNA)
where:
Base-Base interactions energy: -344.097
where: short stacking energy: -132.992
Base-Backbone interact. energy: -0.011
local terms energy: -116.707282
where:
bonds (distance) C4'-P energy: -15.684
bonds (distance) P-C4' energy: -19.084
flat angles C4'-P-C4' energy: -25.718
flat angles P-C4'-P energy: -15.164
tors. eta vs tors. theta energy: -41.057
Dist. restrs. and SS energy: 1.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 228
Temperature: 0.900000
Total energy: -569.648646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.648646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.919710 (E_RNA)
where:
Base-Base interactions energy: -403.266
where: short stacking energy: -163.476
Base-Backbone interact. energy: -0.001
local terms energy: -166.652504
where:
bonds (distance) C4'-P energy: -27.294
bonds (distance) P-C4' energy: -27.999
flat angles C4'-P-C4' energy: -35.847
flat angles P-C4'-P energy: -25.524
tors. eta vs tors. theta energy: -49.989
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 228
Temperature: 0.950000
Total energy: -555.687194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.687194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.755156 (E_RNA)
where:
Base-Base interactions energy: -398.762
where: short stacking energy: -155.378
Base-Backbone interact. energy: -0.000
local terms energy: -156.992586
where:
bonds (distance) C4'-P energy: -28.703
bonds (distance) P-C4' energy: -29.208
flat angles C4'-P-C4' energy: -31.331
flat angles P-C4'-P energy: -19.387
tors. eta vs tors. theta energy: -48.364
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 228
Temperature: 1.000000
Total energy: -556.682616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.682616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.849539 (E_RNA)
where:
Base-Base interactions energy: -391.164
where: short stacking energy: -160.480
Base-Backbone interact. energy: -0.003
local terms energy: -165.682379
where:
bonds (distance) C4'-P energy: -32.912
bonds (distance) P-C4' energy: -31.256
flat angles C4'-P-C4' energy: -28.871
flat angles P-C4'-P energy: -22.508
tors. eta vs tors. theta energy: -50.135
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 228
Temperature: 1.050000
Total energy: -553.453594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.453594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.592834 (E_RNA)
where:
Base-Base interactions energy: -400.379
where: short stacking energy: -157.765
Base-Backbone interact. energy: -0.438
local terms energy: -152.775411
where:
bonds (distance) C4'-P energy: -24.957
bonds (distance) P-C4' energy: -26.199
flat angles C4'-P-C4' energy: -28.653
flat angles P-C4'-P energy: -22.964
tors. eta vs tors. theta energy: -50.003
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 228
Temperature: 1.100000
Total energy: -522.065023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.065023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.348899 (E_RNA)
where:
Base-Base interactions energy: -367.875
where: short stacking energy: -140.206
Base-Backbone interact. energy: 0.404
local terms energy: -156.358290
where:
bonds (distance) C4'-P energy: -28.719
bonds (distance) P-C4' energy: -28.105
flat angles C4'-P-C4' energy: -30.945
flat angles P-C4'-P energy: -22.065
tors. eta vs tors. theta energy: -46.524
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.481 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 228
Temperature: 1.150000
Total energy: -532.824585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.824585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.974426 (E_RNA)
where:
Base-Base interactions energy: -381.674
where: short stacking energy: -144.873
Base-Backbone interact. energy: -0.145
local terms energy: -151.861627
where:
bonds (distance) C4'-P energy: -25.241
bonds (distance) P-C4' energy: -31.757
flat angles C4'-P-C4' energy: -26.027
flat angles P-C4'-P energy: -23.784
tors. eta vs tors. theta energy: -45.052
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.706 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 228
Temperature: 1.200000
Total energy: -511.583453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.583453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.394034 (E_RNA)
where:
Base-Base interactions energy: -370.687
where: short stacking energy: -146.982
Base-Backbone interact. energy: -0.005
local terms energy: -143.517730
where:
bonds (distance) C4'-P energy: -20.011
bonds (distance) P-C4' energy: -25.639
flat angles C4'-P-C4' energy: -30.763
flat angles P-C4'-P energy: -20.843
tors. eta vs tors. theta energy: -46.262
Dist. restrs. and SS energy: 0.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.816 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 228
Temperature: 1.250000
Total energy: -508.160045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.160045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.916982 (E_RNA)
where:
Base-Base interactions energy: -369.786
where: short stacking energy: -143.916
Base-Backbone interact. energy: -0.012
local terms energy: -139.118687
where:
bonds (distance) C4'-P energy: -18.340
bonds (distance) P-C4' energy: -19.668
flat angles C4'-P-C4' energy: -31.939
flat angles P-C4'-P energy: -19.858
tors. eta vs tors. theta energy: -49.313
Dist. restrs. and SS energy: 0.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 228
Temperature: 1.300000
Total energy: -493.771281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.771281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.380274 (E_RNA)
where:
Base-Base interactions energy: -360.004
where: short stacking energy: -137.602
Base-Backbone interact. energy: -0.003
local terms energy: -134.373227
where:
bonds (distance) C4'-P energy: -15.246
bonds (distance) P-C4' energy: -25.174
flat angles C4'-P-C4' energy: -29.507
flat angles P-C4'-P energy: -21.369
tors. eta vs tors. theta energy: -43.077
Dist. restrs. and SS energy: 0.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 228
Temperature: 1.350000
Total energy: -468.108216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.108216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.544185 (E_RNA)
where:
Base-Base interactions energy: -334.367
where: short stacking energy: -128.867
Base-Backbone interact. energy: -0.136
local terms energy: -134.040862
where:
bonds (distance) C4'-P energy: -19.532
bonds (distance) P-C4' energy: -27.289
flat angles C4'-P-C4' energy: -31.866
flat angles P-C4'-P energy: -14.227
tors. eta vs tors. theta energy: -41.126
Dist. restrs. and SS energy: 0.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 229
Temperature: 0.900000
Total energy: -572.686486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.686486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.911091 (E_RNA)
where:
Base-Base interactions energy: -403.928
where: short stacking energy: -161.105
Base-Backbone interact. energy: -0.001
local terms energy: -168.982561
where:
bonds (distance) C4'-P energy: -27.230
bonds (distance) P-C4' energy: -31.087
flat angles C4'-P-C4' energy: -35.854
flat angles P-C4'-P energy: -24.885
tors. eta vs tors. theta energy: -49.928
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 229
Temperature: 0.950000
Total energy: -561.767952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.767952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.956831 (E_RNA)
where:
Base-Base interactions energy: -400.549
where: short stacking energy: -164.203
Base-Backbone interact. energy: -0.576
local terms energy: -160.832154
where:
bonds (distance) C4'-P energy: -27.634
bonds (distance) P-C4' energy: -26.722
flat angles C4'-P-C4' energy: -33.441
flat angles P-C4'-P energy: -24.704
tors. eta vs tors. theta energy: -48.331
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 229
Temperature: 1.000000
Total energy: -552.865850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.865850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.285234 (E_RNA)
where:
Base-Base interactions energy: -388.346
where: short stacking energy: -156.479
Base-Backbone interact. energy: -0.001
local terms energy: -164.938005
where:
bonds (distance) C4'-P energy: -26.976
bonds (distance) P-C4' energy: -28.716
flat angles C4'-P-C4' energy: -33.223
flat angles P-C4'-P energy: -26.935
tors. eta vs tors. theta energy: -49.088
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 229
Temperature: 1.050000
Total energy: -544.106306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.106306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.283637 (E_RNA)
where:
Base-Base interactions energy: -382.987
where: short stacking energy: -149.256
Base-Backbone interact. energy: 0.222
local terms energy: -161.518629
where:
bonds (distance) C4'-P energy: -32.460
bonds (distance) P-C4' energy: -28.942
flat angles C4'-P-C4' energy: -31.241
flat angles P-C4'-P energy: -19.010
tors. eta vs tors. theta energy: -49.866
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 229
Temperature: 1.100000
Total energy: -545.270359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.270359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.530936 (E_RNA)
where:
Base-Base interactions energy: -381.676
where: short stacking energy: -153.121
Base-Backbone interact. energy: -0.280
local terms energy: -164.511222
where:
bonds (distance) C4'-P energy: -26.295
bonds (distance) P-C4' energy: -31.349
flat angles C4'-P-C4' energy: -34.521
flat angles P-C4'-P energy: -20.609
tors. eta vs tors. theta energy: -51.737
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.936 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 229
Temperature: 1.150000
Total energy: -529.868894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.868894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.247993 (E_RNA)
where:
Base-Base interactions energy: -379.910
where: short stacking energy: -146.224
Base-Backbone interact. energy: -0.001
local terms energy: -150.336952
where:
bonds (distance) C4'-P energy: -25.070
bonds (distance) P-C4' energy: -27.746
flat angles C4'-P-C4' energy: -31.443
flat angles P-C4'-P energy: -19.647
tors. eta vs tors. theta energy: -46.431
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 229
Temperature: 1.200000
Total energy: -522.041765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.041765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.614780 (E_RNA)
where:
Base-Base interactions energy: -378.260
where: short stacking energy: -148.968
Base-Backbone interact. energy: 3.254
local terms energy: -147.608627
where:
bonds (distance) C4'-P energy: -28.346
bonds (distance) P-C4' energy: -23.330
flat angles C4'-P-C4' energy: -28.575
flat angles P-C4'-P energy: -24.721
tors. eta vs tors. theta energy: -42.636
Dist. restrs. and SS energy: 0.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 229
Temperature: 1.250000
Total energy: -507.385949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.385949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.905390 (E_RNA)
where:
Base-Base interactions energy: -362.375
where: short stacking energy: -137.981
Base-Backbone interact. energy: -0.002
local terms energy: -146.266393
where:
bonds (distance) C4'-P energy: -28.433
bonds (distance) P-C4' energy: -23.329
flat angles C4'-P-C4' energy: -25.442
flat angles P-C4'-P energy: -22.024
tors. eta vs tors. theta energy: -47.038
Dist. restrs. and SS energy: 0.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.737 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 229
Temperature: 1.300000
Total energy: -493.087702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.087702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.785077 (E_RNA)
where:
Base-Base interactions energy: -356.960
where: short stacking energy: -142.566
Base-Backbone interact. energy: -0.056
local terms energy: -136.769512
where:
bonds (distance) C4'-P energy: -22.345
bonds (distance) P-C4' energy: -23.749
flat angles C4'-P-C4' energy: -27.412
flat angles P-C4'-P energy: -17.096
tors. eta vs tors. theta energy: -46.168
Dist. restrs. and SS energy: 0.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 229
Temperature: 1.350000
Total energy: -483.377525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.377525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.041734 (E_RNA)
where:
Base-Base interactions energy: -356.653
where: short stacking energy: -136.452
Base-Backbone interact. energy: -0.195
local terms energy: -127.193565
where:
bonds (distance) C4'-P energy: -15.801
bonds (distance) P-C4' energy: -24.424
flat angles C4'-P-C4' energy: -25.324
flat angles P-C4'-P energy: -22.590
tors. eta vs tors. theta energy: -39.054
Dist. restrs. and SS energy: 0.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 230
Temperature: 0.900000
Total energy: -573.060443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.060443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.345075 (E_RNA)
where:
Base-Base interactions energy: -407.172
where: short stacking energy: -165.089
Base-Backbone interact. energy: -0.009
local terms energy: -166.163691
where:
bonds (distance) C4'-P energy: -27.344
bonds (distance) P-C4' energy: -32.034
flat angles C4'-P-C4' energy: -33.926
flat angles P-C4'-P energy: -22.597
tors. eta vs tors. theta energy: -50.263
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 230
Temperature: 0.950000
Total energy: -548.094000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.094000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.394407 (E_RNA)
where:
Base-Base interactions energy: -397.652
where: short stacking energy: -155.873
Base-Backbone interact. energy: -0.001
local terms energy: -150.741974
where:
bonds (distance) C4'-P energy: -24.122
bonds (distance) P-C4' energy: -27.209
flat angles C4'-P-C4' energy: -29.459
flat angles P-C4'-P energy: -23.419
tors. eta vs tors. theta energy: -46.532
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 230
Temperature: 1.000000
Total energy: -554.744280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.744280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.078433 (E_RNA)
where:
Base-Base interactions energy: -395.002
where: short stacking energy: -162.800
Base-Backbone interact. energy: -0.003
local terms energy: -160.072987
where:
bonds (distance) C4'-P energy: -28.341
bonds (distance) P-C4' energy: -27.555
flat angles C4'-P-C4' energy: -29.456
flat angles P-C4'-P energy: -24.895
tors. eta vs tors. theta energy: -49.826
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 230
Temperature: 1.050000
Total energy: -536.452944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.452944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.901194 (E_RNA)
where:
Base-Base interactions energy: -382.736
where: short stacking energy: -151.360
Base-Backbone interact. energy: -0.576
local terms energy: -155.295139
where:
bonds (distance) C4'-P energy: -26.824
bonds (distance) P-C4' energy: -24.257
flat angles C4'-P-C4' energy: -35.206
flat angles P-C4'-P energy: -21.209
tors. eta vs tors. theta energy: -47.799
Dist. restrs. and SS energy: 0.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.706 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 230
Temperature: 1.100000
Total energy: -530.210724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.210724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.360360 (E_RNA)
where:
Base-Base interactions energy: -381.592
where: short stacking energy: -148.000
Base-Backbone interact. energy: -0.011
local terms energy: -148.757446
where:
bonds (distance) C4'-P energy: -19.625
bonds (distance) P-C4' energy: -26.820
flat angles C4'-P-C4' energy: -30.401
flat angles P-C4'-P energy: -23.802
tors. eta vs tors. theta energy: -48.109
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 230
Temperature: 1.150000
Total energy: -532.525278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.525278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.205531 (E_RNA)
where:
Base-Base interactions energy: -383.789
where: short stacking energy: -153.492
Base-Backbone interact. energy: -0.011
local terms energy: -149.760193
where:
bonds (distance) C4'-P energy: -28.042
bonds (distance) P-C4' energy: -24.667
flat angles C4'-P-C4' energy: -31.458
flat angles P-C4'-P energy: -17.480
tors. eta vs tors. theta energy: -48.114
Dist. restrs. and SS energy: 0.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 230
Temperature: 1.200000
Total energy: -525.767772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.767772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.236551 (E_RNA)
where:
Base-Base interactions energy: -370.349
where: short stacking energy: -148.576
Base-Backbone interact. energy: -0.128
local terms energy: -155.759312
where:
bonds (distance) C4'-P energy: -28.610
bonds (distance) P-C4' energy: -26.118
flat angles C4'-P-C4' energy: -31.642
flat angles P-C4'-P energy: -25.990
tors. eta vs tors. theta energy: -43.400
Dist. restrs. and SS energy: 0.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 230
Temperature: 1.250000
Total energy: -511.337867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.337867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.791141 (E_RNA)
where:
Base-Base interactions energy: -374.448
where: short stacking energy: -145.877
Base-Backbone interact. energy: -0.003
local terms energy: -137.340731
where:
bonds (distance) C4'-P energy: -18.664
bonds (distance) P-C4' energy: -25.010
flat angles C4'-P-C4' energy: -31.224
flat angles P-C4'-P energy: -18.152
tors. eta vs tors. theta energy: -44.290
Dist. restrs. and SS energy: 0.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 230
Temperature: 1.300000
Total energy: -486.583509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.583509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.815020 (E_RNA)
where:
Base-Base interactions energy: -352.288
where: short stacking energy: -137.882
Base-Backbone interact. energy: -0.011
local terms energy: -134.516270
where:
bonds (distance) C4'-P energy: -16.367
bonds (distance) P-C4' energy: -26.799
flat angles C4'-P-C4' energy: -26.183
flat angles P-C4'-P energy: -19.995
tors. eta vs tors. theta energy: -45.173
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 230
Temperature: 1.350000
Total energy: -482.029030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.029030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.611719 (E_RNA)
where:
Base-Base interactions energy: -346.789
where: short stacking energy: -132.983
Base-Backbone interact. energy: -0.233
local terms energy: -135.589696
where:
bonds (distance) C4'-P energy: -25.933
bonds (distance) P-C4' energy: -23.824
flat angles C4'-P-C4' energy: -27.588
flat angles P-C4'-P energy: -16.434
tors. eta vs tors. theta energy: -41.811
Dist. restrs. and SS energy: 0.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 231
Temperature: 0.900000
Total energy: -570.246549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.246549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.517185 (E_RNA)
where:
Base-Base interactions energy: -408.144
where: short stacking energy: -162.518
Base-Backbone interact. energy: -0.038
local terms energy: -162.335710
where:
bonds (distance) C4'-P energy: -24.127
bonds (distance) P-C4' energy: -31.377
flat angles C4'-P-C4' energy: -32.307
flat angles P-C4'-P energy: -25.945
tors. eta vs tors. theta energy: -48.580
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 231
Temperature: 0.950000
Total energy: -556.991038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.991038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.222368 (E_RNA)
where:
Base-Base interactions energy: -401.957
where: short stacking energy: -161.699
Base-Backbone interact. energy: -0.004
local terms energy: -155.261425
where:
bonds (distance) C4'-P energy: -25.641
bonds (distance) P-C4' energy: -25.551
flat angles C4'-P-C4' energy: -27.936
flat angles P-C4'-P energy: -24.448
tors. eta vs tors. theta energy: -51.684
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 231
Temperature: 1.000000
Total energy: -553.122068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.122068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.912103 (E_RNA)
where:
Base-Base interactions energy: -395.730
where: short stacking energy: -158.804
Base-Backbone interact. energy: -0.003
local terms energy: -158.178449
where:
bonds (distance) C4'-P energy: -28.189
bonds (distance) P-C4' energy: -30.478
flat angles C4'-P-C4' energy: -29.304
flat angles P-C4'-P energy: -19.308
tors. eta vs tors. theta energy: -50.901
Dist. restrs. and SS energy: 0.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 231
Temperature: 1.050000
Total energy: -541.525472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.525472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.059497 (E_RNA)
where:
Base-Base interactions energy: -385.885
where: short stacking energy: -153.423
Base-Backbone interact. energy: -0.414
local terms energy: -155.760746
where:
bonds (distance) C4'-P energy: -28.719
bonds (distance) P-C4' energy: -24.947
flat angles C4'-P-C4' energy: -32.864
flat angles P-C4'-P energy: -21.260
tors. eta vs tors. theta energy: -47.971
Dist. restrs. and SS energy: 0.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 231
Temperature: 1.100000
Total energy: -527.396385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.396385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.914134 (E_RNA)
where:
Base-Base interactions energy: -384.001
where: short stacking energy: -153.987
Base-Backbone interact. energy: -0.002
local terms energy: -143.910773
where:
bonds (distance) C4'-P energy: -21.787
bonds (distance) P-C4' energy: -24.180
flat angles C4'-P-C4' energy: -28.222
flat angles P-C4'-P energy: -22.106
tors. eta vs tors. theta energy: -47.615
Dist. restrs. and SS energy: 0.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 231
Temperature: 1.150000
Total energy: -534.498196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.498196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.759472 (E_RNA)
where:
Base-Base interactions energy: -384.709
where: short stacking energy: -150.871
Base-Backbone interact. energy: 0.089
local terms energy: -151.258942
where:
bonds (distance) C4'-P energy: -24.232
bonds (distance) P-C4' energy: -30.641
flat angles C4'-P-C4' energy: -31.096
flat angles P-C4'-P energy: -19.020
tors. eta vs tors. theta energy: -46.270
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.120 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 231
Temperature: 1.200000
Total energy: -522.041951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.041951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.234553 (E_RNA)
where:
Base-Base interactions energy: -380.163
where: short stacking energy: -147.187
Base-Backbone interact. energy: -0.035
local terms energy: -142.193061
where:
bonds (distance) C4'-P energy: -22.268
bonds (distance) P-C4' energy: -25.380
flat angles C4'-P-C4' energy: -30.953
flat angles P-C4'-P energy: -20.012
tors. eta vs tors. theta energy: -43.580
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 231
Temperature: 1.250000
Total energy: -515.206136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.206136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.308010 (E_RNA)
where:
Base-Base interactions energy: -382.567
where: short stacking energy: -145.464
Base-Backbone interact. energy: -0.008
local terms energy: -132.732963
where:
bonds (distance) C4'-P energy: -19.938
bonds (distance) P-C4' energy: -17.019
flat angles C4'-P-C4' energy: -31.160
flat angles P-C4'-P energy: -17.519
tors. eta vs tors. theta energy: -47.097
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 231
Temperature: 1.300000
Total energy: -500.444027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.444027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.647297 (E_RNA)
where:
Base-Base interactions energy: -361.024
where: short stacking energy: -134.834
Base-Backbone interact. energy: -0.305
local terms energy: -139.318099
where:
bonds (distance) C4'-P energy: -26.259
bonds (distance) P-C4' energy: -22.398
flat angles C4'-P-C4' energy: -25.242
flat angles P-C4'-P energy: -23.371
tors. eta vs tors. theta energy: -42.048
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 231
Temperature: 1.350000
Total energy: -493.402088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.402088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.743883 (E_RNA)
where:
Base-Base interactions energy: -359.532
where: short stacking energy: -140.943
Base-Backbone interact. energy: -0.009
local terms energy: -134.202891
where:
bonds (distance) C4'-P energy: -23.284
bonds (distance) P-C4' energy: -13.702
flat angles C4'-P-C4' energy: -32.761
flat angles P-C4'-P energy: -19.775
tors. eta vs tors. theta energy: -44.680
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: 1, replica: 4
=====================================
Write number: 232
Temperature: 0.900000
Total energy: -569.761795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.761795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.124055 (E_RNA)
where:
Base-Base interactions energy: -397.464
where: short stacking energy: -158.357
Base-Backbone interact. energy: -0.001
local terms energy: -172.658489
where:
bonds (distance) C4'-P energy: -27.422
bonds (distance) P-C4' energy: -31.767
flat angles C4'-P-C4' energy: -35.176
flat angles P-C4'-P energy: -26.779
tors. eta vs tors. theta energy: -51.515
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 232
Temperature: 0.950000
Total energy: -550.818601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.818601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.981123 (E_RNA)
where:
Base-Base interactions energy: -401.130
where: short stacking energy: -159.476
Base-Backbone interact. energy: -0.003
local terms energy: -149.847748
where:
bonds (distance) C4'-P energy: -18.250
bonds (distance) P-C4' energy: -29.673
flat angles C4'-P-C4' energy: -29.867
flat angles P-C4'-P energy: -22.140
tors. eta vs tors. theta energy: -49.917
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 232
Temperature: 1.000000
Total energy: -541.359658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.359658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.692278 (E_RNA)
where:
Base-Base interactions energy: -390.950
where: short stacking energy: -154.240
Base-Backbone interact. energy: -0.003
local terms energy: -150.738758
where:
bonds (distance) C4'-P energy: -26.519
bonds (distance) P-C4' energy: -23.727
flat angles C4'-P-C4' energy: -31.088
flat angles P-C4'-P energy: -22.782
tors. eta vs tors. theta energy: -46.623
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 232
Temperature: 1.050000
Total energy: -538.217580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.217580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.252087 (E_RNA)
where:
Base-Base interactions energy: -390.037
where: short stacking energy: -155.346
Base-Backbone interact. energy: -0.372
local terms energy: -147.842745
where:
bonds (distance) C4'-P energy: -23.762
bonds (distance) P-C4' energy: -27.743
flat angles C4'-P-C4' energy: -27.471
flat angles P-C4'-P energy: -23.851
tors. eta vs tors. theta energy: -45.016
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 232
Temperature: 1.100000
Total energy: -535.455946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.455946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.793099 (E_RNA)
where:
Base-Base interactions energy: -377.672
where: short stacking energy: -149.356
Base-Backbone interact. energy: -0.172
local terms energy: -157.966629
where:
bonds (distance) C4'-P energy: -29.269
bonds (distance) P-C4' energy: -24.652
flat angles C4'-P-C4' energy: -32.704
flat angles P-C4'-P energy: -25.652
tors. eta vs tors. theta energy: -45.690
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 232
Temperature: 1.150000
Total energy: -521.153846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.153846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.820533 (E_RNA)
where:
Base-Base interactions energy: -381.931
where: short stacking energy: -154.110
Base-Backbone interact. energy: -0.042
local terms energy: -139.848373
where:
bonds (distance) C4'-P energy: -25.464
bonds (distance) P-C4' energy: -15.987
flat angles C4'-P-C4' energy: -29.493
flat angles P-C4'-P energy: -22.782
tors. eta vs tors. theta energy: -46.122
Dist. restrs. and SS energy: 0.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 232
Temperature: 1.200000
Total energy: -527.044958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.044958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.271155 (E_RNA)
where:
Base-Base interactions energy: -371.517
where: short stacking energy: -150.631
Base-Backbone interact. energy: 0.650
local terms energy: -156.404085
where:
bonds (distance) C4'-P energy: -28.337
bonds (distance) P-C4' energy: -25.855
flat angles C4'-P-C4' energy: -31.911
flat angles P-C4'-P energy: -22.527
tors. eta vs tors. theta energy: -47.773
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 232
Temperature: 1.250000
Total energy: -496.640741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.640741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.742550 (E_RNA)
where:
Base-Base interactions energy: -364.012
where: short stacking energy: -142.939
Base-Backbone interact. energy: -0.005
local terms energy: -132.725787
where:
bonds (distance) C4'-P energy: -20.736
bonds (distance) P-C4' energy: -13.951
flat angles C4'-P-C4' energy: -32.592
flat angles P-C4'-P energy: -24.393
tors. eta vs tors. theta energy: -41.054
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 232
Temperature: 1.300000
Total energy: -502.426307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.426307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.941071 (E_RNA)
where:
Base-Base interactions energy: -362.015
where: short stacking energy: -141.013
Base-Backbone interact. energy: -0.051
local terms energy: -140.874926
where:
bonds (distance) C4'-P energy: -24.521
bonds (distance) P-C4' energy: -25.164
flat angles C4'-P-C4' energy: -30.852
flat angles P-C4'-P energy: -16.542
tors. eta vs tors. theta energy: -43.795
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 232
Temperature: 1.350000
Total energy: -489.149180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.149180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.639630 (E_RNA)
where:
Base-Base interactions energy: -360.646
where: short stacking energy: -139.327
Base-Backbone interact. energy: -0.029
local terms energy: -128.964848
where:
bonds (distance) C4'-P energy: -12.042
bonds (distance) P-C4' energy: -23.471
flat angles C4'-P-C4' energy: -28.943
flat angles P-C4'-P energy: -19.072
tors. eta vs tors. theta energy: -45.438
Dist. restrs. and SS energy: 0.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 233
Temperature: 0.900000
Total energy: -561.780678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.780678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.972711 (E_RNA)
where:
Base-Base interactions energy: -397.441
where: short stacking energy: -159.841
Base-Backbone interact. energy: -0.001
local terms energy: -164.531208
where:
bonds (distance) C4'-P energy: -26.156
bonds (distance) P-C4' energy: -31.003
flat angles C4'-P-C4' energy: -34.065
flat angles P-C4'-P energy: -26.013
tors. eta vs tors. theta energy: -47.294
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 233
Temperature: 0.950000
Total energy: -557.508055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.508055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.892978 (E_RNA)
where:
Base-Base interactions energy: -393.562
where: short stacking energy: -156.548
Base-Backbone interact. energy: -0.001
local terms energy: -165.314707
where:
bonds (distance) C4'-P energy: -30.190
bonds (distance) P-C4' energy: -28.037
flat angles C4'-P-C4' energy: -33.327
flat angles P-C4'-P energy: -23.859
tors. eta vs tors. theta energy: -49.902
Dist. restrs. and SS energy: 0.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.984 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 233
Temperature: 1.000000
Total energy: -547.810581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.810581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.854286 (E_RNA)
where:
Base-Base interactions energy: -386.991
where: short stacking energy: -151.839
Base-Backbone interact. energy: -0.031
local terms energy: -160.831736
where:
bonds (distance) C4'-P energy: -26.471
bonds (distance) P-C4' energy: -30.531
flat angles C4'-P-C4' energy: -31.018
flat angles P-C4'-P energy: -25.765
tors. eta vs tors. theta energy: -47.047
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: 4, replica: 1
=====================================
Write number: 233
Temperature: 1.050000
Total energy: -541.366449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.366449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.860347 (E_RNA)
where:
Base-Base interactions energy: -386.435
where: short stacking energy: -149.554
Base-Backbone interact. energy: -0.011
local terms energy: -157.608405
where:
bonds (distance) C4'-P energy: -22.630
bonds (distance) P-C4' energy: -33.492
flat angles C4'-P-C4' energy: -30.374
flat angles P-C4'-P energy: -23.170
tors. eta vs tors. theta energy: -47.943
Dist. restrs. and SS energy: 0.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.194 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 233
Temperature: 1.100000
Total energy: -523.970574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.970574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.237340 (E_RNA)
where:
Base-Base interactions energy: -378.560
where: short stacking energy: -149.642
Base-Backbone interact. energy: -0.799
local terms energy: -144.877944
where:
bonds (distance) C4'-P energy: -22.511
bonds (distance) P-C4' energy: -25.925
flat angles C4'-P-C4' energy: -27.366
flat angles P-C4'-P energy: -22.780
tors. eta vs tors. theta energy: -46.295
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: 6, replica: 2
=====================================
Write number: 233
Temperature: 1.150000
Total energy: -516.316024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.316024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.355268 (E_RNA)
where:
Base-Base interactions energy: -385.571
where: short stacking energy: -146.855
Base-Backbone interact. energy: -0.387
local terms energy: -130.397845
where:
bonds (distance) C4'-P energy: -17.735
bonds (distance) P-C4' energy: -24.449
flat angles C4'-P-C4' energy: -25.577
flat angles P-C4'-P energy: -18.005
tors. eta vs tors. theta energy: -44.631
Dist. restrs. and SS energy: 0.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 233
Temperature: 1.200000
Total energy: -519.660536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.660536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.127756 (E_RNA)
where:
Base-Base interactions energy: -372.523
where: short stacking energy: -145.147
Base-Backbone interact. energy: -0.012
local terms energy: -147.592689
where:
bonds (distance) C4'-P energy: -24.941
bonds (distance) P-C4' energy: -23.451
flat angles C4'-P-C4' energy: -33.649
flat angles P-C4'-P energy: -20.130
tors. eta vs tors. theta energy: -45.422
Dist. restrs. and SS energy: 0.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 233
Temperature: 1.250000
Total energy: -497.916039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.916039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.503050 (E_RNA)
where:
Base-Base interactions energy: -362.233
where: short stacking energy: -140.474
Base-Backbone interact. energy: -0.010
local terms energy: -136.260412
where:
bonds (distance) C4'-P energy: -18.662
bonds (distance) P-C4' energy: -19.660
flat angles C4'-P-C4' energy: -32.822
flat angles P-C4'-P energy: -22.741
tors. eta vs tors. theta energy: -42.376
Dist. restrs. and SS energy: 0.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 233
Temperature: 1.300000
Total energy: -479.673163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.673163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.801316 (E_RNA)
where:
Base-Base interactions energy: -349.664
where: short stacking energy: -144.807
Base-Backbone interact. energy: -0.101
local terms energy: -131.037053
where:
bonds (distance) C4'-P energy: -23.186
bonds (distance) P-C4' energy: -19.873
flat angles C4'-P-C4' energy: -28.086
flat angles P-C4'-P energy: -21.314
tors. eta vs tors. theta energy: -38.579
Dist. restrs. and SS energy: 1.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 233
Temperature: 1.350000
Total energy: -494.235455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.235455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.295709 (E_RNA)
where:
Base-Base interactions energy: -360.845
where: short stacking energy: -141.325
Base-Backbone interact. energy: -0.102
local terms energy: -134.348512
where:
bonds (distance) C4'-P energy: -19.225
bonds (distance) P-C4' energy: -24.708
flat angles C4'-P-C4' energy: -26.978
flat angles P-C4'-P energy: -21.075
tors. eta vs tors. theta energy: -42.362
Dist. restrs. and SS energy: 1.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 234
Temperature: 0.900000
Total energy: -570.018302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.018302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.475902 (E_RNA)
where:
Base-Base interactions energy: -410.360
where: short stacking energy: -166.669
Base-Backbone interact. energy: -0.048
local terms energy: -160.067646
where:
bonds (distance) C4'-P energy: -28.529
bonds (distance) P-C4' energy: -26.056
flat angles C4'-P-C4' energy: -32.313
flat angles P-C4'-P energy: -23.857
tors. eta vs tors. theta energy: -49.313
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 234
Temperature: 0.950000
Total energy: -556.245129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.245129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.362384 (E_RNA)
where:
Base-Base interactions energy: -401.644
where: short stacking energy: -157.103
Base-Backbone interact. energy: -0.002
local terms energy: -154.716632
where:
bonds (distance) C4'-P energy: -25.286
bonds (distance) P-C4' energy: -29.935
flat angles C4'-P-C4' energy: -27.913
flat angles P-C4'-P energy: -23.532
tors. eta vs tors. theta energy: -48.050
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 234
Temperature: 1.000000
Total energy: -554.157286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.157286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.668926 (E_RNA)
where:
Base-Base interactions energy: -393.218
where: short stacking energy: -154.291
Base-Backbone interact. energy: -0.006
local terms energy: -163.379981
where:
bonds (distance) C4'-P energy: -27.792
bonds (distance) P-C4' energy: -32.026
flat angles C4'-P-C4' energy: -33.775
flat angles P-C4'-P energy: -21.412
tors. eta vs tors. theta energy: -48.375
Dist. restrs. and SS energy: 0.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.935 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 234
Temperature: 1.050000
Total energy: -544.429013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.429013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.626540 (E_RNA)
where:
Base-Base interactions energy: -383.905
where: short stacking energy: -147.169
Base-Backbone interact. energy: -0.002
local terms energy: -160.720199
where:
bonds (distance) C4'-P energy: -29.613
bonds (distance) P-C4' energy: -33.070
flat angles C4'-P-C4' energy: -28.369
flat angles P-C4'-P energy: -22.153
tors. eta vs tors. theta energy: -47.515
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: 5, replica: 2
=====================================
Write number: 234
Temperature: 1.100000
Total energy: -532.766401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.766401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.132101 (E_RNA)
where:
Base-Base interactions energy: -379.020
where: short stacking energy: -151.270
Base-Backbone interact. energy: -0.247
local terms energy: -154.707446
where:
bonds (distance) C4'-P energy: -30.932
bonds (distance) P-C4' energy: -25.975
flat angles C4'-P-C4' energy: -26.638
flat angles P-C4'-P energy: -25.530
tors. eta vs tors. theta energy: -45.632
Dist. restrs. and SS energy: 0.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.842 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 234
Temperature: 1.150000
Total energy: -527.504370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.504370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.737787 (E_RNA)
where:
Base-Base interactions energy: -375.827
where: short stacking energy: -147.734
Base-Backbone interact. energy: -0.224
local terms energy: -152.213875
where:
bonds (distance) C4'-P energy: -26.299
bonds (distance) P-C4' energy: -27.675
flat angles C4'-P-C4' energy: -29.100
flat angles P-C4'-P energy: -23.912
tors. eta vs tors. theta energy: -45.227
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 234
Temperature: 1.200000
Total energy: -533.312087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.312087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.524605 (E_RNA)
where:
Base-Base interactions energy: -380.836
where: short stacking energy: -149.051
Base-Backbone interact. energy: -0.001
local terms energy: -153.627021
where:
bonds (distance) C4'-P energy: -24.609
bonds (distance) P-C4' energy: -26.142
flat angles C4'-P-C4' energy: -33.990
flat angles P-C4'-P energy: -23.287
tors. eta vs tors. theta energy: -45.600
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.940 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 234
Temperature: 1.250000
Total energy: -512.306434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.306434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.847078 (E_RNA)
where:
Base-Base interactions energy: -366.288
where: short stacking energy: -144.751
Base-Backbone interact. energy: -0.019
local terms energy: -146.540186
where:
bonds (distance) C4'-P energy: -21.080
bonds (distance) P-C4' energy: -30.751
flat angles C4'-P-C4' energy: -29.203
flat angles P-C4'-P energy: -19.995
tors. eta vs tors. theta energy: -45.511
Dist. restrs. and SS energy: 0.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 234
Temperature: 1.300000
Total energy: -511.807470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.807470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.100939 (E_RNA)
where:
Base-Base interactions energy: -368.297
where: short stacking energy: -140.258
Base-Backbone interact. energy: -0.009
local terms energy: -143.795376
where:
bonds (distance) C4'-P energy: -21.694
bonds (distance) P-C4' energy: -28.987
flat angles C4'-P-C4' energy: -25.812
flat angles P-C4'-P energy: -20.493
tors. eta vs tors. theta energy: -46.809
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 234
Temperature: 1.350000
Total energy: -491.157231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.157231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.373456 (E_RNA)
where:
Base-Base interactions energy: -365.641
where: short stacking energy: -139.650
Base-Backbone interact. energy: 0.505
local terms energy: -128.019727
where:
bonds (distance) C4'-P energy: -23.553
bonds (distance) P-C4' energy: -18.750
flat angles C4'-P-C4' energy: -27.211
flat angles P-C4'-P energy: -13.680
tors. eta vs tors. theta energy: -44.826
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.782 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 235
Temperature: 0.900000
Total energy: -561.220460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.220460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.283110 (E_RNA)
where:
Base-Base interactions energy: -399.311
where: short stacking energy: -155.372
Base-Backbone interact. energy: -0.001
local terms energy: -161.971311
where:
bonds (distance) C4'-P energy: -25.754
bonds (distance) P-C4' energy: -32.090
flat angles C4'-P-C4' energy: -28.727
flat angles P-C4'-P energy: -25.124
tors. eta vs tors. theta energy: -50.276
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 235
Temperature: 0.950000
Total energy: -561.641274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.641274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.953731 (E_RNA)
where:
Base-Base interactions energy: -392.259
where: short stacking energy: -156.908
Base-Backbone interact. energy: -0.338
local terms energy: -170.036644
where:
bonds (distance) C4'-P energy: -26.525
bonds (distance) P-C4' energy: -32.192
flat angles C4'-P-C4' energy: -35.070
flat angles P-C4'-P energy: -27.953
tors. eta vs tors. theta energy: -48.298
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.680 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 235
Temperature: 1.000000
Total energy: -554.142200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.142200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.596734 (E_RNA)
where:
Base-Base interactions energy: -394.962
where: short stacking energy: -159.634
Base-Backbone interact. energy: -0.123
local terms energy: -159.511738
where:
bonds (distance) C4'-P energy: -25.639
bonds (distance) P-C4' energy: -24.230
flat angles C4'-P-C4' energy: -33.970
flat angles P-C4'-P energy: -24.554
tors. eta vs tors. theta energy: -51.118
Dist. restrs. and SS energy: 0.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 235
Temperature: 1.050000
Total energy: -558.607623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.607623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.974759 (E_RNA)
where:
Base-Base interactions energy: -392.823
where: short stacking energy: -155.761
Base-Backbone interact. energy: -0.103
local terms energy: -166.049100
where:
bonds (distance) C4'-P energy: -34.424
bonds (distance) P-C4' energy: -26.808
flat angles C4'-P-C4' energy: -33.401
flat angles P-C4'-P energy: -23.378
tors. eta vs tors. theta energy: -48.039
Dist. restrs. and SS energy: 0.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 235
Temperature: 1.100000
Total energy: -525.610135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.610135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.525935 (E_RNA)
where:
Base-Base interactions energy: -379.485
where: short stacking energy: -146.676
Base-Backbone interact. energy: -0.026
local terms energy: -147.014111
where:
bonds (distance) C4'-P energy: -17.760
bonds (distance) P-C4' energy: -30.517
flat angles C4'-P-C4' energy: -30.910
flat angles P-C4'-P energy: -21.620
tors. eta vs tors. theta energy: -46.206
Dist. restrs. and SS energy: 0.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 235
Temperature: 1.150000
Total energy: -530.867564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.867564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.211435 (E_RNA)
where:
Base-Base interactions energy: -374.148
where: short stacking energy: -148.159
Base-Backbone interact. energy: -0.036
local terms energy: -157.027077
where:
bonds (distance) C4'-P energy: -28.664
bonds (distance) P-C4' energy: -23.527
flat angles C4'-P-C4' energy: -34.455
flat angles P-C4'-P energy: -23.632
tors. eta vs tors. theta energy: -46.748
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 235
Temperature: 1.200000
Total energy: -516.043471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.043471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.492937 (E_RNA)
where:
Base-Base interactions energy: -372.564
where: short stacking energy: -145.223
Base-Backbone interact. energy: -0.097
local terms energy: -143.832104
where:
bonds (distance) C4'-P energy: -27.133
bonds (distance) P-C4' energy: -18.326
flat angles C4'-P-C4' energy: -31.183
flat angles P-C4'-P energy: -19.076
tors. eta vs tors. theta energy: -48.114
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 235
Temperature: 1.250000
Total energy: -512.055544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.055544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.468554 (E_RNA)
where:
Base-Base interactions energy: -370.661
where: short stacking energy: -143.909
Base-Backbone interact. energy: -0.023
local terms energy: -141.785102
where:
bonds (distance) C4'-P energy: -24.127
bonds (distance) P-C4' energy: -18.895
flat angles C4'-P-C4' energy: -28.346
flat angles P-C4'-P energy: -24.267
tors. eta vs tors. theta energy: -46.150
Dist. restrs. and SS energy: 0.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 235
Temperature: 1.300000
Total energy: -491.605661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.605661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.940980 (E_RNA)
where:
Base-Base interactions energy: -359.914
where: short stacking energy: -133.491
Base-Backbone interact. energy: -0.308
local terms energy: -132.458880
where:
bonds (distance) C4'-P energy: -24.272
bonds (distance) P-C4' energy: -24.249
flat angles C4'-P-C4' energy: -26.781
flat angles P-C4'-P energy: -17.389
tors. eta vs tors. theta energy: -39.767
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.740 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 235
Temperature: 1.350000
Total energy: -473.950405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.950405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.384095 (E_RNA)
where:
Base-Base interactions energy: -349.922
where: short stacking energy: -132.411
Base-Backbone interact. energy: -0.002
local terms energy: -124.967938
where:
bonds (distance) C4'-P energy: -18.596
bonds (distance) P-C4' energy: -18.859
flat angles C4'-P-C4' energy: -23.408
flat angles P-C4'-P energy: -23.104
tors. eta vs tors. theta energy: -41.000
Dist. restrs. and SS energy: 0.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 236
Temperature: 0.900000
Total energy: -560.895831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.895831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.156189 (E_RNA)
where:
Base-Base interactions energy: -405.935
where: short stacking energy: -160.009
Base-Backbone interact. energy: -0.001
local terms energy: -155.219713
where:
bonds (distance) C4'-P energy: -25.705
bonds (distance) P-C4' energy: -21.491
flat angles C4'-P-C4' energy: -31.993
flat angles P-C4'-P energy: -28.629
tors. eta vs tors. theta energy: -47.402
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 236
Temperature: 0.950000
Total energy: -548.199621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.199621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.755544 (E_RNA)
where:
Base-Base interactions energy: -391.138
where: short stacking energy: -153.149
Base-Backbone interact. energy: -0.072
local terms energy: -159.200314
where:
bonds (distance) C4'-P energy: -27.302
bonds (distance) P-C4' energy: -25.499
flat angles C4'-P-C4' energy: -33.182
flat angles P-C4'-P energy: -26.425
tors. eta vs tors. theta energy: -46.792
Dist. restrs. and SS energy: 0.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.655 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 236
Temperature: 1.000000
Total energy: -548.015555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.015555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.414499 (E_RNA)
where:
Base-Base interactions energy: -391.530
where: short stacking energy: -153.093
Base-Backbone interact. energy: -0.027
local terms energy: -156.856795
where:
bonds (distance) C4'-P energy: -29.339
bonds (distance) P-C4' energy: -26.217
flat angles C4'-P-C4' energy: -30.889
flat angles P-C4'-P energy: -22.094
tors. eta vs tors. theta energy: -48.317
Dist. restrs. and SS energy: 0.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 236
Temperature: 1.050000
Total energy: -543.214006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.214006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.380909 (E_RNA)
where:
Base-Base interactions energy: -385.574
where: short stacking energy: -152.616
Base-Backbone interact. energy: -0.577
local terms energy: -157.229498
where:
bonds (distance) C4'-P energy: -30.891
bonds (distance) P-C4' energy: -27.085
flat angles C4'-P-C4' energy: -30.151
flat angles P-C4'-P energy: -18.952
tors. eta vs tors. theta energy: -50.150
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 236
Temperature: 1.100000
Total energy: -546.822711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.822711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.145700 (E_RNA)
where:
Base-Base interactions energy: -387.989
where: short stacking energy: -150.060
Base-Backbone interact. energy: 0.202
local terms energy: -160.209497
where:
bonds (distance) C4'-P energy: -25.683
bonds (distance) P-C4' energy: -27.601
flat angles C4'-P-C4' energy: -33.868
flat angles P-C4'-P energy: -26.305
tors. eta vs tors. theta energy: -46.753
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.851 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 236
Temperature: 1.150000
Total energy: -521.951188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.951188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.073111 (E_RNA)
where:
Base-Base interactions energy: -372.982
where: short stacking energy: -149.201
Base-Backbone interact. energy: -0.003
local terms energy: -149.088481
where:
bonds (distance) C4'-P energy: -21.443
bonds (distance) P-C4' energy: -32.927
flat angles C4'-P-C4' energy: -28.421
flat angles P-C4'-P energy: -24.613
tors. eta vs tors. theta energy: -41.684
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 236
Temperature: 1.200000
Total energy: -520.971088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.971088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.421778 (E_RNA)
where:
Base-Base interactions energy: -371.074
where: short stacking energy: -142.872
Base-Backbone interact. energy: -0.031
local terms energy: -150.317458
where:
bonds (distance) C4'-P energy: -29.459
bonds (distance) P-C4' energy: -30.101
flat angles C4'-P-C4' energy: -26.838
flat angles P-C4'-P energy: -17.236
tors. eta vs tors. theta energy: -46.683
Dist. restrs. and SS energy: 0.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 236
Temperature: 1.250000
Total energy: -515.268454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.268454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.674959 (E_RNA)
where:
Base-Base interactions energy: -375.519
where: short stacking energy: -140.471
Base-Backbone interact. energy: 1.935
local terms energy: -142.091120
where:
bonds (distance) C4'-P energy: -21.478
bonds (distance) P-C4' energy: -24.723
flat angles C4'-P-C4' energy: -30.528
flat angles P-C4'-P energy: -16.303
tors. eta vs tors. theta energy: -49.059
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: 9, replica: 7
=====================================
Write number: 236
Temperature: 1.300000
Total energy: -505.744735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.744735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.067036 (E_RNA)
where:
Base-Base interactions energy: -364.460
where: short stacking energy: -137.851
Base-Backbone interact. energy: -0.046
local terms energy: -142.060834
where:
bonds (distance) C4'-P energy: -24.780
bonds (distance) P-C4' energy: -29.222
flat angles C4'-P-C4' energy: -26.483
flat angles P-C4'-P energy: -17.768
tors. eta vs tors. theta energy: -43.808
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 236
Temperature: 1.350000
Total energy: -507.909747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.909747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.370091 (E_RNA)
where:
Base-Base interactions energy: -366.456
where: short stacking energy: -146.673
Base-Backbone interact. energy: -0.297
local terms energy: -141.617047
where:
bonds (distance) C4'-P energy: -20.197
bonds (distance) P-C4' energy: -26.528
flat angles C4'-P-C4' energy: -29.088
flat angles P-C4'-P energy: -22.181
tors. eta vs tors. theta energy: -43.623
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 237
Temperature: 0.900000
Total energy: -555.684770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.684770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.887638 (E_RNA)
where:
Base-Base interactions energy: -394.288
where: short stacking energy: -155.757
Base-Backbone interact. energy: -0.042
local terms energy: -161.557578
where:
bonds (distance) C4'-P energy: -27.403
bonds (distance) P-C4' energy: -28.888
flat angles C4'-P-C4' energy: -32.196
flat angles P-C4'-P energy: -22.693
tors. eta vs tors. theta energy: -50.377
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 237
Temperature: 0.950000
Total energy: -556.744494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.744494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.470381 (E_RNA)
where:
Base-Base interactions energy: -397.916
where: short stacking energy: -162.937
Base-Backbone interact. energy: -0.001
local terms energy: -159.553993
where:
bonds (distance) C4'-P energy: -28.771
bonds (distance) P-C4' energy: -27.654
flat angles C4'-P-C4' energy: -31.406
flat angles P-C4'-P energy: -23.154
tors. eta vs tors. theta energy: -48.569
Dist. restrs. and SS energy: 0.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 237
Temperature: 1.000000
Total energy: -534.766400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.766400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.951235 (E_RNA)
where:
Base-Base interactions energy: -384.385
where: short stacking energy: -153.816
Base-Backbone interact. energy: -0.016
local terms energy: -150.550356
where:
bonds (distance) C4'-P energy: -20.059
bonds (distance) P-C4' energy: -30.909
flat angles C4'-P-C4' energy: -29.373
flat angles P-C4'-P energy: -21.335
tors. eta vs tors. theta energy: -48.875
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 237
Temperature: 1.050000
Total energy: -540.335456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.335456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.585811 (E_RNA)
where:
Base-Base interactions energy: -395.348
where: short stacking energy: -154.767
Base-Backbone interact. energy: -0.042
local terms energy: -147.887259
where:
bonds (distance) C4'-P energy: -21.858
bonds (distance) P-C4' energy: -25.173
flat angles C4'-P-C4' energy: -31.295
flat angles P-C4'-P energy: -21.839
tors. eta vs tors. theta energy: -47.723
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.692 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 237
Temperature: 1.100000
Total energy: -542.624779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.624779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.970500 (E_RNA)
where:
Base-Base interactions energy: -383.378
where: short stacking energy: -150.058
Base-Backbone interact. energy: -0.000
local terms energy: -159.592341
where:
bonds (distance) C4'-P energy: -27.538
bonds (distance) P-C4' energy: -29.657
flat angles C4'-P-C4' energy: -30.350
flat angles P-C4'-P energy: -24.100
tors. eta vs tors. theta energy: -47.948
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 237
Temperature: 1.150000
Total energy: -531.604911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.604911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.982058 (E_RNA)
where:
Base-Base interactions energy: -380.908
where: short stacking energy: -156.978
Base-Backbone interact. energy: -0.107
local terms energy: -150.966898
where:
bonds (distance) C4'-P energy: -21.659
bonds (distance) P-C4' energy: -29.953
flat angles C4'-P-C4' energy: -30.317
flat angles P-C4'-P energy: -19.886
tors. eta vs tors. theta energy: -49.151
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 237
Temperature: 1.200000
Total energy: -515.857910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.857910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.108080 (E_RNA)
where:
Base-Base interactions energy: -376.393
where: short stacking energy: -151.349
Base-Backbone interact. energy: 0.124
local terms energy: -139.839642
where:
bonds (distance) C4'-P energy: -23.014
bonds (distance) P-C4' energy: -16.891
flat angles C4'-P-C4' energy: -33.632
flat angles P-C4'-P energy: -21.071
tors. eta vs tors. theta energy: -45.232
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 237
Temperature: 1.250000
Total energy: -502.078969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.078969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.475137 (E_RNA)
where:
Base-Base interactions energy: -372.902
where: short stacking energy: -141.979
Base-Backbone interact. energy: -0.128
local terms energy: -131.252241
where:
bonds (distance) C4'-P energy: -16.930
bonds (distance) P-C4' energy: -26.312
flat angles C4'-P-C4' energy: -24.987
flat angles P-C4'-P energy: -20.251
tors. eta vs tors. theta energy: -42.771
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.807 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 237
Temperature: 1.300000
Total energy: -497.782941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.782941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.902903 (E_RNA)
where:
Base-Base interactions energy: -354.831
where: short stacking energy: -130.372
Base-Backbone interact. energy: -0.089
local terms energy: -142.983041
where:
bonds (distance) C4'-P energy: -24.628
bonds (distance) P-C4' energy: -23.874
flat angles C4'-P-C4' energy: -28.815
flat angles P-C4'-P energy: -20.733
tors. eta vs tors. theta energy: -44.935
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 237
Temperature: 1.350000
Total energy: -499.792682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.792682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.914789 (E_RNA)
where:
Base-Base interactions energy: -363.318
where: short stacking energy: -133.817
Base-Backbone interact. energy: -0.002
local terms energy: -137.595460
where:
bonds (distance) C4'-P energy: -26.173
bonds (distance) P-C4' energy: -26.307
flat angles C4'-P-C4' energy: -29.761
flat angles P-C4'-P energy: -11.120
tors. eta vs tors. theta energy: -44.234
Dist. restrs. and SS energy: 1.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 238
Temperature: 0.900000
Total energy: -570.045861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.045861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.117392 (E_RNA)
where:
Base-Base interactions energy: -401.788
where: short stacking energy: -157.649
Base-Backbone interact. energy: -0.001
local terms energy: -168.327693
where:
bonds (distance) C4'-P energy: -30.982
bonds (distance) P-C4' energy: -27.314
flat angles C4'-P-C4' energy: -34.384
flat angles P-C4'-P energy: -25.075
tors. eta vs tors. theta energy: -50.572
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 238
Temperature: 0.950000
Total energy: -563.203836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.203836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.272963 (E_RNA)
where:
Base-Base interactions energy: -404.212
where: short stacking energy: -155.921
Base-Backbone interact. energy: -1.339
local terms energy: -157.722252
where:
bonds (distance) C4'-P energy: -26.533
bonds (distance) P-C4' energy: -25.104
flat angles C4'-P-C4' energy: -33.278
flat angles P-C4'-P energy: -24.879
tors. eta vs tors. theta energy: -47.928
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 238
Temperature: 1.000000
Total energy: -544.299354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.299354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.465088 (E_RNA)
where:
Base-Base interactions energy: -385.084
where: short stacking energy: -147.260
Base-Backbone interact. energy: -0.370
local terms energy: -159.011114
where:
bonds (distance) C4'-P energy: -26.656
bonds (distance) P-C4' energy: -31.422
flat angles C4'-P-C4' energy: -30.666
flat angles P-C4'-P energy: -25.408
tors. eta vs tors. theta energy: -44.859
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 238
Temperature: 1.050000
Total energy: -541.727899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.727899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.913693 (E_RNA)
where:
Base-Base interactions energy: -385.946
where: short stacking energy: -151.412
Base-Backbone interact. energy: -0.122
local terms energy: -155.845389
where:
bonds (distance) C4'-P energy: -27.268
bonds (distance) P-C4' energy: -31.303
flat angles C4'-P-C4' energy: -30.414
flat angles P-C4'-P energy: -19.636
tors. eta vs tors. theta energy: -47.225
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 238
Temperature: 1.100000
Total energy: -545.279454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.279454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.909753 (E_RNA)
where:
Base-Base interactions energy: -388.871
where: short stacking energy: -151.949
Base-Backbone interact. energy: -0.021
local terms energy: -157.017367
where:
bonds (distance) C4'-P energy: -27.344
bonds (distance) P-C4' energy: -29.342
flat angles C4'-P-C4' energy: -28.993
flat angles P-C4'-P energy: -22.811
tors. eta vs tors. theta energy: -48.528
Dist. restrs. and SS energy: 0.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 238
Temperature: 1.150000
Total energy: -522.814914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.814914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.237140 (E_RNA)
where:
Base-Base interactions energy: -366.785
where: short stacking energy: -141.409
Base-Backbone interact. energy: -0.000
local terms energy: -156.451903
where:
bonds (distance) C4'-P energy: -24.709
bonds (distance) P-C4' energy: -28.088
flat angles C4'-P-C4' energy: -31.374
flat angles P-C4'-P energy: -24.068
tors. eta vs tors. theta energy: -48.214
Dist. restrs. and SS energy: 0.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 238
Temperature: 1.200000
Total energy: -504.606698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.606698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.472615 (E_RNA)
where:
Base-Base interactions energy: -371.536
where: short stacking energy: -144.688
Base-Backbone interact. energy: -0.842
local terms energy: -133.094440
where:
bonds (distance) C4'-P energy: -21.085
bonds (distance) P-C4' energy: -23.198
flat angles C4'-P-C4' energy: -27.052
flat angles P-C4'-P energy: -18.980
tors. eta vs tors. theta energy: -42.780
Dist. restrs. and SS energy: 0.866 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 238
Temperature: 1.250000
Total energy: -508.373230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.373230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.046335 (E_RNA)
where:
Base-Base interactions energy: -360.241
where: short stacking energy: -143.188
Base-Backbone interact. energy: -0.208
local terms energy: -148.598090
where:
bonds (distance) C4'-P energy: -28.170
bonds (distance) P-C4' energy: -19.946
flat angles C4'-P-C4' energy: -30.732
flat angles P-C4'-P energy: -26.033
tors. eta vs tors. theta energy: -43.718
Dist. restrs. and SS energy: 0.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 238
Temperature: 1.300000
Total energy: -503.324942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.324942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.560462 (E_RNA)
where:
Base-Base interactions energy: -358.063
where: short stacking energy: -139.007
Base-Backbone interact. energy: -0.454
local terms energy: -145.042736
where:
bonds (distance) C4'-P energy: -24.658
bonds (distance) P-C4' energy: -20.359
flat angles C4'-P-C4' energy: -32.140
flat angles P-C4'-P energy: -21.291
tors. eta vs tors. theta energy: -46.596
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 238
Temperature: 1.350000
Total energy: -483.788966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.788966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.030865 (E_RNA)
where:
Base-Base interactions energy: -361.810
where: short stacking energy: -139.552
Base-Backbone interact. energy: 1.112
local terms energy: -123.332336
where:
bonds (distance) C4'-P energy: -23.085
bonds (distance) P-C4' energy: -16.340
flat angles C4'-P-C4' energy: -20.085
flat angles P-C4'-P energy: -19.416
tors. eta vs tors. theta energy: -44.407
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 239
Temperature: 0.900000
Total energy: -563.287908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.287908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.361327 (E_RNA)
where:
Base-Base interactions energy: -404.402
where: short stacking energy: -160.207
Base-Backbone interact. energy: -0.005
local terms energy: -158.955226
where:
bonds (distance) C4'-P energy: -27.269
bonds (distance) P-C4' energy: -23.787
flat angles C4'-P-C4' energy: -31.847
flat angles P-C4'-P energy: -26.002
tors. eta vs tors. theta energy: -50.050
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 239
Temperature: 0.950000
Total energy: -549.585698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.585698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.118170 (E_RNA)
where:
Base-Base interactions energy: -391.499
where: short stacking energy: -157.498
Base-Backbone interact. energy: -0.002
local terms energy: -158.617140
where:
bonds (distance) C4'-P energy: -33.394
bonds (distance) P-C4' energy: -25.889
flat angles C4'-P-C4' energy: -30.562
flat angles P-C4'-P energy: -19.743
tors. eta vs tors. theta energy: -49.030
Dist. restrs. and SS energy: 0.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 239
Temperature: 1.000000
Total energy: -552.279784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.279784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.722402 (E_RNA)
where:
Base-Base interactions energy: -393.533
where: short stacking energy: -150.294
Base-Backbone interact. energy: -0.000
local terms energy: -159.188798
where:
bonds (distance) C4'-P energy: -22.861
bonds (distance) P-C4' energy: -26.829
flat angles C4'-P-C4' energy: -34.276
flat angles P-C4'-P energy: -26.812
tors. eta vs tors. theta energy: -48.410
Dist. restrs. and SS energy: 0.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 239
Temperature: 1.050000
Total energy: -545.253132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.253132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.499464 (E_RNA)
where:
Base-Base interactions energy: -388.420
where: short stacking energy: -151.877
Base-Backbone interact. energy: -0.001
local terms energy: -157.079076
where:
bonds (distance) C4'-P energy: -27.576
bonds (distance) P-C4' energy: -29.709
flat angles C4'-P-C4' energy: -30.252
flat angles P-C4'-P energy: -20.444
tors. eta vs tors. theta energy: -49.098
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 239
Temperature: 1.100000
Total energy: -541.691136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.691136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.862812 (E_RNA)
where:
Base-Base interactions energy: -392.917
where: short stacking energy: -147.057
Base-Backbone interact. energy: 1.961
local terms energy: -150.907346
where:
bonds (distance) C4'-P energy: -25.671
bonds (distance) P-C4' energy: -19.393
flat angles C4'-P-C4' energy: -30.877
flat angles P-C4'-P energy: -27.441
tors. eta vs tors. theta energy: -47.525
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 239
Temperature: 1.150000
Total energy: -539.061238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.061238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.407363 (E_RNA)
where:
Base-Base interactions energy: -390.893
where: short stacking energy: -153.622
Base-Backbone interact. energy: -0.001
local terms energy: -148.513064
where:
bonds (distance) C4'-P energy: -23.104
bonds (distance) P-C4' energy: -26.992
flat angles C4'-P-C4' energy: -30.141
flat angles P-C4'-P energy: -20.990
tors. eta vs tors. theta energy: -47.286
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 239
Temperature: 1.200000
Total energy: -525.656640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.656640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.911582 (E_RNA)
where:
Base-Base interactions energy: -382.073
where: short stacking energy: -145.266
Base-Backbone interact. energy: -0.001
local terms energy: -143.927066
where:
bonds (distance) C4'-P energy: -22.455
bonds (distance) P-C4' energy: -26.275
flat angles C4'-P-C4' energy: -28.837
flat angles P-C4'-P energy: -20.730
tors. eta vs tors. theta energy: -45.630
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 239
Temperature: 1.250000
Total energy: -499.908745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.908745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.395245 (E_RNA)
where:
Base-Base interactions energy: -363.240
where: short stacking energy: -139.509
Base-Backbone interact. energy: -0.197
local terms energy: -136.958481
where:
bonds (distance) C4'-P energy: -24.804
bonds (distance) P-C4' energy: -18.523
flat angles C4'-P-C4' energy: -28.264
flat angles P-C4'-P energy: -22.001
tors. eta vs tors. theta energy: -43.367
Dist. restrs. and SS energy: 0.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 239
Temperature: 1.300000
Total energy: -493.459914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.459914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.911319 (E_RNA)
where:
Base-Base interactions energy: -354.763
where: short stacking energy: -135.026
Base-Backbone interact. energy: -0.001
local terms energy: -139.146349
where:
bonds (distance) C4'-P energy: -28.181
bonds (distance) P-C4' energy: -23.084
flat angles C4'-P-C4' energy: -25.562
flat angles P-C4'-P energy: -16.909
tors. eta vs tors. theta energy: -45.411
Dist. restrs. and SS energy: 0.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 239
Temperature: 1.350000
Total energy: -467.307388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.307388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.492791 (E_RNA)
where:
Base-Base interactions energy: -339.048
where: short stacking energy: -128.997
Base-Backbone interact. energy: -0.130
local terms energy: -129.314422
where:
bonds (distance) C4'-P energy: -26.839
bonds (distance) P-C4' energy: -25.467
flat angles C4'-P-C4' energy: -20.768
flat angles P-C4'-P energy: -18.093
tors. eta vs tors. theta energy: -38.148
Dist. restrs. and SS energy: 1.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 240
Temperature: 0.900000
Total energy: -566.921281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.921281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.970651 (E_RNA)
where:
Base-Base interactions energy: -399.408
where: short stacking energy: -158.884
Base-Backbone interact. energy: -0.003
local terms energy: -167.559250
where:
bonds (distance) C4'-P energy: -30.972
bonds (distance) P-C4' energy: -29.735
flat angles C4'-P-C4' energy: -34.376
flat angles P-C4'-P energy: -24.714
tors. eta vs tors. theta energy: -47.763
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 240
Temperature: 0.950000
Total energy: -561.227783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.227783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.357935 (E_RNA)
where:
Base-Base interactions energy: -404.221
where: short stacking energy: -163.675
Base-Backbone interact. energy: -0.000
local terms energy: -157.136603
where:
bonds (distance) C4'-P energy: -22.398
bonds (distance) P-C4' energy: -24.333
flat angles C4'-P-C4' energy: -33.925
flat angles P-C4'-P energy: -26.575
tors. eta vs tors. theta energy: -49.906
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 240
Temperature: 1.000000
Total energy: -556.644588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.644588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.763788 (E_RNA)
where:
Base-Base interactions energy: -397.532
where: short stacking energy: -155.020
Base-Backbone interact. energy: -0.002
local terms energy: -159.230041
where:
bonds (distance) C4'-P energy: -22.761
bonds (distance) P-C4' energy: -28.754
flat angles C4'-P-C4' energy: -31.716
flat angles P-C4'-P energy: -26.542
tors. eta vs tors. theta energy: -49.457
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 240
Temperature: 1.050000
Total energy: -546.008999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.008999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.417651 (E_RNA)
where:
Base-Base interactions energy: -385.075
where: short stacking energy: -151.605
Base-Backbone interact. energy: -0.077
local terms energy: -161.265014
where:
bonds (distance) C4'-P energy: -28.921
bonds (distance) P-C4' energy: -31.964
flat angles C4'-P-C4' energy: -30.503
flat angles P-C4'-P energy: -20.816
tors. eta vs tors. theta energy: -49.061
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 240
Temperature: 1.100000
Total energy: -526.901232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.901232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.962455 (E_RNA)
where:
Base-Base interactions energy: -371.854
where: short stacking energy: -150.808
Base-Backbone interact. energy: -0.003
local terms energy: -155.105410
where:
bonds (distance) C4'-P energy: -26.616
bonds (distance) P-C4' energy: -22.972
flat angles C4'-P-C4' energy: -31.338
flat angles P-C4'-P energy: -27.464
tors. eta vs tors. theta energy: -46.716
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 240
Temperature: 1.150000
Total energy: -526.068730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.068730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.481815 (E_RNA)
where:
Base-Base interactions energy: -380.423
where: short stacking energy: -148.466
Base-Backbone interact. energy: -0.001
local terms energy: -146.057980
where:
bonds (distance) C4'-P energy: -17.302
bonds (distance) P-C4' energy: -23.658
flat angles C4'-P-C4' energy: -32.658
flat angles P-C4'-P energy: -27.235
tors. eta vs tors. theta energy: -45.205
Dist. restrs. and SS energy: 0.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 240
Temperature: 1.200000
Total energy: -513.483158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.483158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.318608 (E_RNA)
where:
Base-Base interactions energy: -378.256
where: short stacking energy: -147.665
Base-Backbone interact. energy: 0.116
local terms energy: -136.178997
where:
bonds (distance) C4'-P energy: -23.838
bonds (distance) P-C4' energy: -21.031
flat angles C4'-P-C4' energy: -27.896
flat angles P-C4'-P energy: -19.426
tors. eta vs tors. theta energy: -43.988
Dist. restrs. and SS energy: 0.835 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 240
Temperature: 1.250000
Total energy: -510.720147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.720147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.477868 (E_RNA)
where:
Base-Base interactions energy: -359.576
where: short stacking energy: -132.251
Base-Backbone interact. energy: -0.002
local terms energy: -151.899916
where:
bonds (distance) C4'-P energy: -26.318
bonds (distance) P-C4' energy: -28.545
flat angles C4'-P-C4' energy: -29.280
flat angles P-C4'-P energy: -24.659
tors. eta vs tors. theta energy: -43.098
Dist. restrs. and SS energy: 0.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 240
Temperature: 1.300000
Total energy: -501.097520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.097520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.163585 (E_RNA)
where:
Base-Base interactions energy: -361.449
where: short stacking energy: -142.044
Base-Backbone interact. energy: -0.091
local terms energy: -140.624193
where:
bonds (distance) C4'-P energy: -21.354
bonds (distance) P-C4' energy: -21.855
flat angles C4'-P-C4' energy: -31.420
flat angles P-C4'-P energy: -20.887
tors. eta vs tors. theta energy: -45.109
Dist. restrs. and SS energy: 1.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 240
Temperature: 1.350000
Total energy: -487.634045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.634045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.989977 (E_RNA)
where:
Base-Base interactions energy: -363.536
where: short stacking energy: -136.961
Base-Backbone interact. energy: -0.215
local terms energy: -125.826044
where:
bonds (distance) C4'-P energy: -21.615
bonds (distance) P-C4' energy: -19.778
flat angles C4'-P-C4' energy: -29.366
flat angles P-C4'-P energy: -12.262
tors. eta vs tors. theta energy: -42.806
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.587 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 241
Temperature: 0.900000
Total energy: -563.272502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.272502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.511102 (E_RNA)
where:
Base-Base interactions energy: -407.347
where: short stacking energy: -160.763
Base-Backbone interact. energy: -0.043
local terms energy: -156.526890
where:
bonds (distance) C4'-P energy: -28.139
bonds (distance) P-C4' energy: -30.894
flat angles C4'-P-C4' energy: -26.747
flat angles P-C4'-P energy: -20.764
tors. eta vs tors. theta energy: -49.983
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 241
Temperature: 0.950000
Total energy: -562.689985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.689985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.924161 (E_RNA)
where:
Base-Base interactions energy: -400.915
where: short stacking energy: -161.473
Base-Backbone interact. energy: -1.057
local terms energy: -160.951953
where:
bonds (distance) C4'-P energy: -29.347
bonds (distance) P-C4' energy: -29.124
flat angles C4'-P-C4' energy: -32.687
flat angles P-C4'-P energy: -23.539
tors. eta vs tors. theta energy: -46.255
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 241
Temperature: 1.000000
Total energy: -552.202839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.202839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.369648 (E_RNA)
where:
Base-Base interactions energy: -390.732
where: short stacking energy: -150.674
Base-Backbone interact. energy: -0.576
local terms energy: -161.061544
where:
bonds (distance) C4'-P energy: -23.009
bonds (distance) P-C4' energy: -30.096
flat angles C4'-P-C4' energy: -31.629
flat angles P-C4'-P energy: -26.896
tors. eta vs tors. theta energy: -49.432
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 241
Temperature: 1.050000
Total energy: -545.356208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.356208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.492595 (E_RNA)
where:
Base-Base interactions energy: -381.843
where: short stacking energy: -149.734
Base-Backbone interact. energy: -0.072
local terms energy: -163.577716
where:
bonds (distance) C4'-P energy: -28.327
bonds (distance) P-C4' energy: -36.100
flat angles C4'-P-C4' energy: -33.134
flat angles P-C4'-P energy: -16.681
tors. eta vs tors. theta energy: -49.335
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: 5, replica: 2
=====================================
Write number: 241
Temperature: 1.100000
Total energy: -527.866955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.866955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.270041 (E_RNA)
where:
Base-Base interactions energy: -384.197
where: short stacking energy: -156.659
Base-Backbone interact. energy: -0.006
local terms energy: -144.066786
where:
bonds (distance) C4'-P energy: -22.969
bonds (distance) P-C4' energy: -28.041
flat angles C4'-P-C4' energy: -29.216
flat angles P-C4'-P energy: -16.938
tors. eta vs tors. theta energy: -46.904
Dist. restrs. and SS energy: 0.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 241
Temperature: 1.150000
Total energy: -521.209312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.209312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.323287 (E_RNA)
where:
Base-Base interactions energy: -381.663
where: short stacking energy: -150.308
Base-Backbone interact. energy: -0.126
local terms energy: -139.534174
where:
bonds (distance) C4'-P energy: -20.899
bonds (distance) P-C4' energy: -24.171
flat angles C4'-P-C4' energy: -27.374
flat angles P-C4'-P energy: -18.459
tors. eta vs tors. theta energy: -48.632
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 241
Temperature: 1.200000
Total energy: -502.657355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.657355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.438949 (E_RNA)
where:
Base-Base interactions energy: -364.633
where: short stacking energy: -136.883
Base-Backbone interact. energy: -0.697
local terms energy: -138.109726
where:
bonds (distance) C4'-P energy: -26.466
bonds (distance) P-C4' energy: -25.742
flat angles C4'-P-C4' energy: -26.883
flat angles P-C4'-P energy: -19.144
tors. eta vs tors. theta energy: -39.874
Dist. restrs. and SS energy: 0.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 241
Temperature: 1.250000
Total energy: -502.545937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.545937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.317699 (E_RNA)
where:
Base-Base interactions energy: -355.981
where: short stacking energy: -137.035
Base-Backbone interact. energy: -0.046
local terms energy: -147.291491
where:
bonds (distance) C4'-P energy: -27.517
bonds (distance) P-C4' energy: -28.979
flat angles C4'-P-C4' energy: -32.224
flat angles P-C4'-P energy: -17.202
tors. eta vs tors. theta energy: -41.370
Dist. restrs. and SS energy: 0.772 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 241
Temperature: 1.300000
Total energy: -489.297911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.297911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.732845 (E_RNA)
where:
Base-Base interactions energy: -356.339
where: short stacking energy: -141.040
Base-Backbone interact. energy: -0.046
local terms energy: -133.348048
where:
bonds (distance) C4'-P energy: -22.758
bonds (distance) P-C4' energy: -23.976
flat angles C4'-P-C4' energy: -28.085
flat angles P-C4'-P energy: -18.000
tors. eta vs tors. theta energy: -40.530
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: 10, replica: 6
=====================================
Write number: 241
Temperature: 1.350000
Total energy: -471.016415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.016415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.276759 (E_RNA)
where:
Base-Base interactions energy: -335.229
where: short stacking energy: -129.105
Base-Backbone interact. energy: -0.229
local terms energy: -136.818705
where:
bonds (distance) C4'-P energy: -25.133
bonds (distance) P-C4' energy: -29.075
flat angles C4'-P-C4' energy: -25.737
flat angles P-C4'-P energy: -15.178
tors. eta vs tors. theta energy: -41.695
Dist. restrs. and SS energy: 1.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 242
Temperature: 0.900000
Total energy: -570.770283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.770283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.812668 (E_RNA)
where:
Base-Base interactions energy: -404.410
where: short stacking energy: -160.641
Base-Backbone interact. energy: -0.000
local terms energy: -166.402457
where:
bonds (distance) C4'-P energy: -28.501
bonds (distance) P-C4' energy: -24.685
flat angles C4'-P-C4' energy: -35.288
flat angles P-C4'-P energy: -26.930
tors. eta vs tors. theta energy: -50.999
Dist. restrs. and SS energy: 0.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 242
Temperature: 0.950000
Total energy: -560.690961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.690961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.714715 (E_RNA)
where:
Base-Base interactions energy: -397.737
where: short stacking energy: -160.178
Base-Backbone interact. energy: -0.002
local terms energy: -163.301340
where:
bonds (distance) C4'-P energy: -25.804
bonds (distance) P-C4' energy: -27.285
flat angles C4'-P-C4' energy: -32.691
flat angles P-C4'-P energy: -26.096
tors. eta vs tors. theta energy: -51.425
Dist. restrs. and SS energy: 0.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 242
Temperature: 1.000000
Total energy: -553.891827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.891827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.060472 (E_RNA)
where:
Base-Base interactions energy: -395.781
where: short stacking energy: -155.704
Base-Backbone interact. energy: -0.008
local terms energy: -158.270766
where:
bonds (distance) C4'-P energy: -22.550
bonds (distance) P-C4' energy: -31.679
flat angles C4'-P-C4' energy: -33.551
flat angles P-C4'-P energy: -20.945
tors. eta vs tors. theta energy: -49.546
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 242
Temperature: 1.050000
Total energy: -550.507027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.507027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.774607 (E_RNA)
where:
Base-Base interactions energy: -399.550
where: short stacking energy: -163.177
Base-Backbone interact. energy: -0.013
local terms energy: -151.211885
where:
bonds (distance) C4'-P energy: -21.658
bonds (distance) P-C4' energy: -26.340
flat angles C4'-P-C4' energy: -33.925
flat angles P-C4'-P energy: -19.422
tors. eta vs tors. theta energy: -49.867
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 242
Temperature: 1.100000
Total energy: -536.959557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.959557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.157590 (E_RNA)
where:
Base-Base interactions energy: -390.856
where: short stacking energy: -157.626
Base-Backbone interact. energy: -0.011
local terms energy: -146.290686
where:
bonds (distance) C4'-P energy: -20.198
bonds (distance) P-C4' energy: -29.004
flat angles C4'-P-C4' energy: -28.635
flat angles P-C4'-P energy: -20.386
tors. eta vs tors. theta energy: -48.068
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 242
Temperature: 1.150000
Total energy: -539.858804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.858804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.034844 (E_RNA)
where:
Base-Base interactions energy: -380.764
where: short stacking energy: -144.658
Base-Backbone interact. energy: -0.008
local terms energy: -159.262924
where:
bonds (distance) C4'-P energy: -28.528
bonds (distance) P-C4' energy: -25.735
flat angles C4'-P-C4' energy: -33.197
flat angles P-C4'-P energy: -22.608
tors. eta vs tors. theta energy: -49.194
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 242
Temperature: 1.200000
Total energy: -515.274268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.274268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.028926 (E_RNA)
where:
Base-Base interactions energy: -368.027
where: short stacking energy: -146.499
Base-Backbone interact. energy: -0.000
local terms energy: -148.001292
where:
bonds (distance) C4'-P energy: -25.752
bonds (distance) P-C4' energy: -26.221
flat angles C4'-P-C4' energy: -27.211
flat angles P-C4'-P energy: -22.393
tors. eta vs tors. theta energy: -46.423
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: 8, replica: 5
=====================================
Write number: 242
Temperature: 1.250000
Total energy: -498.932521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.932521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.008971 (E_RNA)
where:
Base-Base interactions energy: -353.444
where: short stacking energy: -132.918
Base-Backbone interact. energy: -0.004
local terms energy: -145.560217
where:
bonds (distance) C4'-P energy: -27.737
bonds (distance) P-C4' energy: -28.444
flat angles C4'-P-C4' energy: -27.306
flat angles P-C4'-P energy: -19.173
tors. eta vs tors. theta energy: -42.900
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 242
Temperature: 1.300000
Total energy: -502.543018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.543018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.674268 (E_RNA)
where:
Base-Base interactions energy: -361.951
where: short stacking energy: -136.236
Base-Backbone interact. energy: -0.011
local terms energy: -141.712200
where:
bonds (distance) C4'-P energy: -20.335
bonds (distance) P-C4' energy: -30.412
flat angles C4'-P-C4' energy: -30.322
flat angles P-C4'-P energy: -15.679
tors. eta vs tors. theta energy: -44.964
Dist. restrs. and SS energy: 1.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 242
Temperature: 1.350000
Total energy: -470.121301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.121301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.266675 (E_RNA)
where:
Base-Base interactions energy: -351.691
where: short stacking energy: -130.337
Base-Backbone interact. energy: -0.095
local terms energy: -118.480975
where:
bonds (distance) C4'-P energy: -13.130
bonds (distance) P-C4' energy: -24.809
flat angles C4'-P-C4' energy: -24.694
flat angles P-C4'-P energy: -14.236
tors. eta vs tors. theta energy: -41.613
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: 9
=====================================
Write number: 243
Temperature: 0.900000
Total energy: -565.710908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.710908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.764884 (E_RNA)
where:
Base-Base interactions energy: -404.292
where: short stacking energy: -161.438
Base-Backbone interact. energy: -0.042
local terms energy: -161.431061
where:
bonds (distance) C4'-P energy: -31.326
bonds (distance) P-C4' energy: -26.864
flat angles C4'-P-C4' energy: -32.873
flat angles P-C4'-P energy: -22.458
tors. eta vs tors. theta energy: -47.910
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: 10
=====================================
Write number: 243
Temperature: 0.950000
Total energy: -559.802053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.802053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.922925 (E_RNA)
where:
Base-Base interactions energy: -398.320
where: short stacking energy: -159.620
Base-Backbone interact. energy: -0.005
local terms energy: -161.597119
where:
bonds (distance) C4'-P energy: -29.390
bonds (distance) P-C4' energy: -33.449
flat angles C4'-P-C4' energy: -32.160
flat angles P-C4'-P energy: -19.098
tors. eta vs tors. theta energy: -47.501
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 243
Temperature: 1.000000
Total energy: -551.415570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.415570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.932578 (E_RNA)
where:
Base-Base interactions energy: -391.405
where: short stacking energy: -155.741
Base-Backbone interact. energy: -0.001
local terms energy: -160.526451
where:
bonds (distance) C4'-P energy: -30.874
bonds (distance) P-C4' energy: -25.399
flat angles C4'-P-C4' energy: -31.306
flat angles P-C4'-P energy: -21.990
tors. eta vs tors. theta energy: -50.958
Dist. restrs. and SS energy: 0.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 243
Temperature: 1.050000
Total energy: -546.760859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.760859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.882367 (E_RNA)
where:
Base-Base interactions energy: -391.642
where: short stacking energy: -153.626
Base-Backbone interact. energy: -0.001
local terms energy: -155.238941
where:
bonds (distance) C4'-P energy: -26.268
bonds (distance) P-C4' energy: -26.598
flat angles C4'-P-C4' energy: -32.499
flat angles P-C4'-P energy: -24.585
tors. eta vs tors. theta energy: -45.289
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 243
Temperature: 1.100000
Total energy: -538.382733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.382733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.623861 (E_RNA)
where:
Base-Base interactions energy: -377.717
where: short stacking energy: -146.460
Base-Backbone interact. energy: -0.019
local terms energy: -160.887623
where:
bonds (distance) C4'-P energy: -27.107
bonds (distance) P-C4' energy: -30.426
flat angles C4'-P-C4' energy: -34.449
flat angles P-C4'-P energy: -21.788
tors. eta vs tors. theta energy: -47.117
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 243
Temperature: 1.150000
Total energy: -535.400230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.400230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.712632 (E_RNA)
where:
Base-Base interactions energy: -387.743
where: short stacking energy: -153.557
Base-Backbone interact. energy: -0.021
local terms energy: -147.949166
where:
bonds (distance) C4'-P energy: -29.557
bonds (distance) P-C4' energy: -18.990
flat angles C4'-P-C4' energy: -30.193
flat angles P-C4'-P energy: -20.530
tors. eta vs tors. theta energy: -48.680
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 243
Temperature: 1.200000
Total energy: -505.389007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.389007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.735726 (E_RNA)
where:
Base-Base interactions energy: -354.200
where: short stacking energy: -135.783
Base-Backbone interact. energy: -0.048
local terms energy: -151.487185
where:
bonds (distance) C4'-P energy: -31.583
bonds (distance) P-C4' energy: -26.881
flat angles C4'-P-C4' energy: -28.176
flat angles P-C4'-P energy: -18.527
tors. eta vs tors. theta energy: -46.321
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 243
Temperature: 1.250000
Total energy: -508.782550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.782550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.310586 (E_RNA)
where:
Base-Base interactions energy: -366.298
where: short stacking energy: -143.714
Base-Backbone interact. energy: -0.121
local terms energy: -142.891351
where:
bonds (distance) C4'-P energy: -21.617
bonds (distance) P-C4' energy: -21.025
flat angles C4'-P-C4' energy: -32.925
flat angles P-C4'-P energy: -22.026
tors. eta vs tors. theta energy: -45.298
Dist. restrs. and SS energy: 0.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 243
Temperature: 1.300000
Total energy: -508.077653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.077653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.251131 (E_RNA)
where:
Base-Base interactions energy: -381.476
where: short stacking energy: -148.590
Base-Backbone interact. energy: -0.095
local terms energy: -126.680695
where:
bonds (distance) C4'-P energy: -20.866
bonds (distance) P-C4' energy: -14.944
flat angles C4'-P-C4' energy: -29.159
flat angles P-C4'-P energy: -21.807
tors. eta vs tors. theta energy: -39.904
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 243
Temperature: 1.350000
Total energy: -484.523765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.523765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.715852 (E_RNA)
where:
Base-Base interactions energy: -360.437
where: short stacking energy: -137.272
Base-Backbone interact. energy: -0.041
local terms energy: -124.237040
where:
bonds (distance) C4'-P energy: -17.578
bonds (distance) P-C4' energy: -26.204
flat angles C4'-P-C4' energy: -26.676
flat angles P-C4'-P energy: -13.100
tors. eta vs tors. theta energy: -40.679
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: 1, replica: 9
=====================================
Write number: 244
Temperature: 0.900000
Total energy: -571.447570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.447570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.684725 (E_RNA)
where:
Base-Base interactions energy: -407.257
where: short stacking energy: -163.179
Base-Backbone interact. energy: -0.000
local terms energy: -164.427168
where:
bonds (distance) C4'-P energy: -30.342
bonds (distance) P-C4' energy: -23.170
flat angles C4'-P-C4' energy: -33.000
flat angles P-C4'-P energy: -25.987
tors. eta vs tors. theta energy: -51.928
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 244
Temperature: 0.950000
Total energy: -557.047531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.047531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.306839 (E_RNA)
where:
Base-Base interactions energy: -398.033
where: short stacking energy: -159.400
Base-Backbone interact. energy: -0.528
local terms energy: -158.746151
where:
bonds (distance) C4'-P energy: -31.415
bonds (distance) P-C4' energy: -23.109
flat angles C4'-P-C4' energy: -32.803
flat angles P-C4'-P energy: -23.425
tors. eta vs tors. theta energy: -47.994
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 244
Temperature: 1.000000
Total energy: -558.445991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.445991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.604931 (E_RNA)
where:
Base-Base interactions energy: -398.884
where: short stacking energy: -159.224
Base-Backbone interact. energy: 0.109
local terms energy: -160.075988
where:
bonds (distance) C4'-P energy: -27.043
bonds (distance) P-C4' energy: -26.832
flat angles C4'-P-C4' energy: -34.179
flat angles P-C4'-P energy: -23.845
tors. eta vs tors. theta energy: -48.178
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 244
Temperature: 1.050000
Total energy: -546.625058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.625058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.771816 (E_RNA)
where:
Base-Base interactions energy: -393.588
where: short stacking energy: -156.620
Base-Backbone interact. energy: -0.002
local terms energy: -153.182046
where:
bonds (distance) C4'-P energy: -25.717
bonds (distance) P-C4' energy: -21.336
flat angles C4'-P-C4' energy: -33.638
flat angles P-C4'-P energy: -25.465
tors. eta vs tors. theta energy: -47.025
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 244
Temperature: 1.100000
Total energy: -543.975314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.975314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.448642 (E_RNA)
where:
Base-Base interactions energy: -386.413
where: short stacking energy: -156.428
Base-Backbone interact. energy: -0.006
local terms energy: -158.534176
where:
bonds (distance) C4'-P energy: -28.101
bonds (distance) P-C4' energy: -28.166
flat angles C4'-P-C4' energy: -30.369
flat angles P-C4'-P energy: -21.661
tors. eta vs tors. theta energy: -50.237
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 244
Temperature: 1.150000
Total energy: -525.974963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.974963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.297308 (E_RNA)
where:
Base-Base interactions energy: -385.522
where: short stacking energy: -150.615
Base-Backbone interact. energy: -0.003
local terms energy: -141.810572
where:
bonds (distance) C4'-P energy: -25.547
bonds (distance) P-C4' energy: -23.084
flat angles C4'-P-C4' energy: -26.511
flat angles P-C4'-P energy: -21.410
tors. eta vs tors. theta energy: -45.259
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.039 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 244
Temperature: 1.200000
Total energy: -510.190369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.190369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.392491 (E_RNA)
where:
Base-Base interactions energy: -369.922
where: short stacking energy: -144.820
Base-Backbone interact. energy: -0.003
local terms energy: -140.467300
where:
bonds (distance) C4'-P energy: -20.604
bonds (distance) P-C4' energy: -26.377
flat angles C4'-P-C4' energy: -32.833
flat angles P-C4'-P energy: -16.959
tors. eta vs tors. theta energy: -43.693
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 244
Temperature: 1.250000
Total energy: -498.476919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.476919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.863989 (E_RNA)
where:
Base-Base interactions energy: -362.371
where: short stacking energy: -134.792
Base-Backbone interact. energy: -0.032
local terms energy: -136.461043
where:
bonds (distance) C4'-P energy: -21.353
bonds (distance) P-C4' energy: -26.844
flat angles C4'-P-C4' energy: -26.417
flat angles P-C4'-P energy: -18.737
tors. eta vs tors. theta energy: -43.110
Dist. restrs. and SS energy: 0.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 244
Temperature: 1.300000
Total energy: -497.714305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.714305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.619875 (E_RNA)
where:
Base-Base interactions energy: -357.624
where: short stacking energy: -140.440
Base-Backbone interact. energy: -0.205
local terms energy: -140.791146
where:
bonds (distance) C4'-P energy: -23.596
bonds (distance) P-C4' energy: -21.385
flat angles C4'-P-C4' energy: -30.281
flat angles P-C4'-P energy: -24.349
tors. eta vs tors. theta energy: -41.180
Dist. restrs. and SS energy: 0.906 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 244
Temperature: 1.350000
Total energy: -479.733876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.733876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.135604 (E_RNA)
where:
Base-Base interactions energy: -347.974
where: short stacking energy: -131.249
Base-Backbone interact. energy: -0.038
local terms energy: -132.123581
where:
bonds (distance) C4'-P energy: -24.496
bonds (distance) P-C4' energy: -15.704
flat angles C4'-P-C4' energy: -31.896
flat angles P-C4'-P energy: -19.708
tors. eta vs tors. theta energy: -40.319
Dist. restrs. and SS energy: 0.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 245
Temperature: 0.900000
Total energy: -562.053506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.053506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.095834 (E_RNA)
where:
Base-Base interactions energy: -403.085
where: short stacking energy: -160.427
Base-Backbone interact. energy: -0.002
local terms energy: -159.008808
where:
bonds (distance) C4'-P energy: -27.649
bonds (distance) P-C4' energy: -24.218
flat angles C4'-P-C4' energy: -31.334
flat angles P-C4'-P energy: -24.559
tors. eta vs tors. theta energy: -51.248
Dist. restrs. and SS energy: 0.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 245
Temperature: 0.950000
Total energy: -560.781806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.781806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.280931 (E_RNA)
where:
Base-Base interactions energy: -393.231
where: short stacking energy: -161.105
Base-Backbone interact. energy: -0.000
local terms energy: -168.049525
where:
bonds (distance) C4'-P energy: -25.119
bonds (distance) P-C4' energy: -30.165
flat angles C4'-P-C4' energy: -36.406
flat angles P-C4'-P energy: -26.985
tors. eta vs tors. theta energy: -49.375
Dist. restrs. and SS energy: 0.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 245
Temperature: 1.000000
Total energy: -549.758085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.758085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.006735 (E_RNA)
where:
Base-Base interactions energy: -397.959
where: short stacking energy: -159.701
Base-Backbone interact. energy: -0.001
local terms energy: -152.046848
where:
bonds (distance) C4'-P energy: -24.673
bonds (distance) P-C4' energy: -23.642
flat angles C4'-P-C4' energy: -31.051
flat angles P-C4'-P energy: -24.299
tors. eta vs tors. theta energy: -48.382
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 245
Temperature: 1.050000
Total energy: -553.113014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.113014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.268535 (E_RNA)
where:
Base-Base interactions energy: -394.347
where: short stacking energy: -153.741
Base-Backbone interact. energy: -0.055
local terms energy: -158.866053
where:
bonds (distance) C4'-P energy: -28.601
bonds (distance) P-C4' energy: -26.818
flat angles C4'-P-C4' energy: -32.406
flat angles P-C4'-P energy: -23.372
tors. eta vs tors. theta energy: -47.669
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 245
Temperature: 1.100000
Total energy: -535.930268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.930268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.265388 (E_RNA)
where:
Base-Base interactions energy: -378.468
where: short stacking energy: -144.257
Base-Backbone interact. energy: -0.008
local terms energy: -157.789697
where:
bonds (distance) C4'-P energy: -30.003
bonds (distance) P-C4' energy: -28.501
flat angles C4'-P-C4' energy: -31.504
flat angles P-C4'-P energy: -19.595
tors. eta vs tors. theta energy: -48.187
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 245
Temperature: 1.150000
Total energy: -525.189443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.189443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.607046 (E_RNA)
where:
Base-Base interactions energy: -378.184
where: short stacking energy: -146.193
Base-Backbone interact. energy: -0.129
local terms energy: -147.293333
where:
bonds (distance) C4'-P energy: -28.505
bonds (distance) P-C4' energy: -25.121
flat angles C4'-P-C4' energy: -32.444
flat angles P-C4'-P energy: -18.721
tors. eta vs tors. theta energy: -42.503
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 245
Temperature: 1.200000
Total energy: -525.843890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.843890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.526772 (E_RNA)
where:
Base-Base interactions energy: -361.612
where: short stacking energy: -142.680
Base-Backbone interact. energy: -0.297
local terms energy: -164.617119
where:
bonds (distance) C4'-P energy: -29.245
bonds (distance) P-C4' energy: -30.473
flat angles C4'-P-C4' energy: -33.369
flat angles P-C4'-P energy: -22.808
tors. eta vs tors. theta energy: -48.723
Dist. restrs. and SS energy: 0.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 245
Temperature: 1.250000
Total energy: -498.648813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.648813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.037576 (E_RNA)
where:
Base-Base interactions energy: -368.793
where: short stacking energy: -144.669
Base-Backbone interact. energy: -0.309
local terms energy: -129.935799
where:
bonds (distance) C4'-P energy: -22.991
bonds (distance) P-C4' energy: -17.532
flat angles C4'-P-C4' energy: -26.861
flat angles P-C4'-P energy: -17.586
tors. eta vs tors. theta energy: -44.966
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 245
Temperature: 1.300000
Total energy: -497.568788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.568788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.725442 (E_RNA)
where:
Base-Base interactions energy: -369.793
where: short stacking energy: -144.035
Base-Backbone interact. energy: 0.603
local terms energy: -128.535197
where:
bonds (distance) C4'-P energy: -14.906
bonds (distance) P-C4' energy: -24.185
flat angles C4'-P-C4' energy: -29.036
flat angles P-C4'-P energy: -16.501
tors. eta vs tors. theta energy: -43.907
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 245
Temperature: 1.350000
Total energy: -476.234486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.234486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.454003 (E_RNA)
where:
Base-Base interactions energy: -350.017
where: short stacking energy: -134.599
Base-Backbone interact. energy: -0.002
local terms energy: -126.435129
where:
bonds (distance) C4'-P energy: -22.187
bonds (distance) P-C4' energy: -15.614
flat angles C4'-P-C4' energy: -28.050
flat angles P-C4'-P energy: -17.703
tors. eta vs tors. theta energy: -42.881
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: 1, replica: 1
=====================================
Write number: 246
Temperature: 0.900000
Total energy: -567.819161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.819161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.035142 (E_RNA)
where:
Base-Base interactions energy: -399.926
where: short stacking energy: -155.266
Base-Backbone interact. energy: -0.000
local terms energy: -168.109020
where:
bonds (distance) C4'-P energy: -28.844
bonds (distance) P-C4' energy: -34.187
flat angles C4'-P-C4' energy: -33.200
flat angles P-C4'-P energy: -25.156
tors. eta vs tors. theta energy: -46.723
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 246
Temperature: 0.950000
Total energy: -559.964316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.964316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.119253 (E_RNA)
where:
Base-Base interactions energy: -395.832
where: short stacking energy: -154.145
Base-Backbone interact. energy: -0.002
local terms energy: -164.285154
where:
bonds (distance) C4'-P energy: -26.044
bonds (distance) P-C4' energy: -29.298
flat angles C4'-P-C4' energy: -32.895
flat angles P-C4'-P energy: -23.336
tors. eta vs tors. theta energy: -52.712
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: 7
=====================================
Write number: 246
Temperature: 1.000000
Total energy: -546.148110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.148110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.424876 (E_RNA)
where:
Base-Base interactions energy: -392.424
where: short stacking energy: -158.603
Base-Backbone interact. energy: -0.006
local terms energy: -153.995549
where:
bonds (distance) C4'-P energy: -21.715
bonds (distance) P-C4' energy: -30.595
flat angles C4'-P-C4' energy: -34.500
flat angles P-C4'-P energy: -20.159
tors. eta vs tors. theta energy: -47.027
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 246
Temperature: 1.050000
Total energy: -542.506572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.506572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.096066 (E_RNA)
where:
Base-Base interactions energy: -383.811
where: short stacking energy: -157.209
Base-Backbone interact. energy: -0.145
local terms energy: -159.140874
where:
bonds (distance) C4'-P energy: -25.563
bonds (distance) P-C4' energy: -28.340
flat angles C4'-P-C4' energy: -34.157
flat angles P-C4'-P energy: -23.076
tors. eta vs tors. theta energy: -48.004
Dist. restrs. and SS energy: 0.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 246
Temperature: 1.100000
Total energy: -523.794140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.794140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.143183 (E_RNA)
where:
Base-Base interactions energy: -379.739
where: short stacking energy: -145.118
Base-Backbone interact. energy: -0.003
local terms energy: -144.401267
where:
bonds (distance) C4'-P energy: -20.593
bonds (distance) P-C4' energy: -28.196
flat angles C4'-P-C4' energy: -28.310
flat angles P-C4'-P energy: -17.874
tors. eta vs tors. theta energy: -49.429
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: 6, replica: 4
=====================================
Write number: 246
Temperature: 1.150000
Total energy: -523.819377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.819377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.128423 (E_RNA)
where:
Base-Base interactions energy: -379.667
where: short stacking energy: -148.194
Base-Backbone interact. energy: -0.011
local terms energy: -144.450331
where:
bonds (distance) C4'-P energy: -21.421
bonds (distance) P-C4' energy: -21.811
flat angles C4'-P-C4' energy: -29.434
flat angles P-C4'-P energy: -23.558
tors. eta vs tors. theta energy: -48.227
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 246
Temperature: 1.200000
Total energy: -526.455894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.455894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.917427 (E_RNA)
where:
Base-Base interactions energy: -376.460
where: short stacking energy: -140.294
Base-Backbone interact. energy: -0.044
local terms energy: -150.413913
where:
bonds (distance) C4'-P energy: -25.824
bonds (distance) P-C4' energy: -28.924
flat angles C4'-P-C4' energy: -26.624
flat angles P-C4'-P energy: -22.455
tors. eta vs tors. theta energy: -46.586
Dist. restrs. and SS energy: 0.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 246
Temperature: 1.250000
Total energy: -500.135884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.135884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.676273 (E_RNA)
where:
Base-Base interactions energy: -363.858
where: short stacking energy: -146.631
Base-Backbone interact. energy: 0.855
local terms energy: -137.673239
where:
bonds (distance) C4'-P energy: -19.241
bonds (distance) P-C4' energy: -26.597
flat angles C4'-P-C4' energy: -32.366
flat angles P-C4'-P energy: -18.893
tors. eta vs tors. theta energy: -40.576
Dist. restrs. and SS energy: 0.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 246
Temperature: 1.300000
Total energy: -503.977968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.977968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.917729 (E_RNA)
where:
Base-Base interactions energy: -361.793
where: short stacking energy: -142.715
Base-Backbone interact. energy: -0.001
local terms energy: -143.124160
where:
bonds (distance) C4'-P energy: -26.346
bonds (distance) P-C4' energy: -18.974
flat angles C4'-P-C4' energy: -28.328
flat angles P-C4'-P energy: -23.374
tors. eta vs tors. theta energy: -46.102
Dist. restrs. and SS energy: 0.940 (S_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: 246
Temperature: 1.350000
Total energy: -492.365836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.365836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.665590 (E_RNA)
where:
Base-Base interactions energy: -358.116
where: short stacking energy: -140.612
Base-Backbone interact. energy: -0.007
local terms energy: -134.542725
where:
bonds (distance) C4'-P energy: -20.946
bonds (distance) P-C4' energy: -20.814
flat angles C4'-P-C4' energy: -26.361
flat angles P-C4'-P energy: -22.481
tors. eta vs tors. theta energy: -43.940
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: 1, replica: 1
=====================================
Write number: 247
Temperature: 0.900000
Total energy: -573.251531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.251531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.367192 (E_RNA)
where:
Base-Base interactions energy: -411.496
where: short stacking energy: -164.556
Base-Backbone interact. energy: -0.001
local terms energy: -161.870882
where:
bonds (distance) C4'-P energy: -22.750
bonds (distance) P-C4' energy: -27.883
flat angles C4'-P-C4' energy: -34.065
flat angles P-C4'-P energy: -26.977
tors. eta vs tors. theta energy: -50.195
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 247
Temperature: 0.950000
Total energy: -559.909747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.909747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.176924 (E_RNA)
where:
Base-Base interactions energy: -392.667
where: short stacking energy: -156.487
Base-Backbone interact. energy: -0.041
local terms energy: -167.469318
where:
bonds (distance) C4'-P energy: -29.481
bonds (distance) P-C4' energy: -30.297
flat angles C4'-P-C4' energy: -33.313
flat angles P-C4'-P energy: -24.425
tors. eta vs tors. theta energy: -49.954
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: 3, replica: 9
=====================================
Write number: 247
Temperature: 1.000000
Total energy: -549.564077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.564077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.768374 (E_RNA)
where:
Base-Base interactions energy: -395.572
where: short stacking energy: -156.065
Base-Backbone interact. energy: -0.004
local terms energy: -154.192998
where:
bonds (distance) C4'-P energy: -22.059
bonds (distance) P-C4' energy: -31.308
flat angles C4'-P-C4' energy: -28.848
flat angles P-C4'-P energy: -25.472
tors. eta vs tors. theta energy: -46.506
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 247
Temperature: 1.050000
Total energy: -538.080630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.080630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.343033 (E_RNA)
where:
Base-Base interactions energy: -391.797
where: short stacking energy: -153.824
Base-Backbone interact. energy: -0.397
local terms energy: -146.149082
where:
bonds (distance) C4'-P energy: -22.588
bonds (distance) P-C4' energy: -31.801
flat angles C4'-P-C4' energy: -30.715
flat angles P-C4'-P energy: -14.843
tors. eta vs tors. theta energy: -46.202
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 247
Temperature: 1.100000
Total energy: -533.434134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.434134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.229614 (E_RNA)
where:
Base-Base interactions energy: -382.177
where: short stacking energy: -150.512
Base-Backbone interact. energy: -0.013
local terms energy: -152.039937
where:
bonds (distance) C4'-P energy: -27.287
bonds (distance) P-C4' energy: -23.543
flat angles C4'-P-C4' energy: -27.435
flat angles P-C4'-P energy: -23.125
tors. eta vs tors. theta energy: -50.650
Dist. restrs. and SS energy: 0.795 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 247
Temperature: 1.150000
Total energy: -525.211494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.211494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.529814 (E_RNA)
where:
Base-Base interactions energy: -380.395
where: short stacking energy: -149.975
Base-Backbone interact. energy: -0.005
local terms energy: -145.128977
where:
bonds (distance) C4'-P energy: -23.206
bonds (distance) P-C4' energy: -19.582
flat angles C4'-P-C4' energy: -27.881
flat angles P-C4'-P energy: -27.239
tors. eta vs tors. theta energy: -47.221
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 247
Temperature: 1.200000
Total energy: -517.743526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.743526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.962884 (E_RNA)
where:
Base-Base interactions energy: -368.300
where: short stacking energy: -137.745
Base-Backbone interact. energy: 0.893
local terms energy: -150.555068
where:
bonds (distance) C4'-P energy: -24.079
bonds (distance) P-C4' energy: -27.050
flat angles C4'-P-C4' energy: -29.287
flat angles P-C4'-P energy: -22.131
tors. eta vs tors. theta energy: -48.008
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 247
Temperature: 1.250000
Total energy: -519.225350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.225350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.530950 (E_RNA)
where:
Base-Base interactions energy: -370.107
where: short stacking energy: -147.753
Base-Backbone interact. energy: -0.079
local terms energy: -149.344855
where:
bonds (distance) C4'-P energy: -21.532
bonds (distance) P-C4' energy: -25.826
flat angles C4'-P-C4' energy: -33.824
flat angles P-C4'-P energy: -21.420
tors. eta vs tors. theta energy: -46.743
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 247
Temperature: 1.300000
Total energy: -493.025440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.025440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.250439 (E_RNA)
where:
Base-Base interactions energy: -359.566
where: short stacking energy: -138.525
Base-Backbone interact. energy: -0.008
local terms energy: -133.676842
where:
bonds (distance) C4'-P energy: -21.943
bonds (distance) P-C4' energy: -28.713
flat angles C4'-P-C4' energy: -27.451
flat angles P-C4'-P energy: -15.729
tors. eta vs tors. theta energy: -39.842
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 247
Temperature: 1.350000
Total energy: -493.214849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.214849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.972312 (E_RNA)
where:
Base-Base interactions energy: -354.386
where: short stacking energy: -136.367
Base-Backbone interact. energy: -0.003
local terms energy: -139.583489
where:
bonds (distance) C4'-P energy: -28.398
bonds (distance) P-C4' energy: -23.620
flat angles C4'-P-C4' energy: -25.831
flat angles P-C4'-P energy: -21.002
tors. eta vs tors. theta energy: -40.733
Dist. restrs. and SS energy: 0.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 248
Temperature: 0.900000
Total energy: -558.651261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.651261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.899115 (E_RNA)
where:
Base-Base interactions energy: -401.425
where: short stacking energy: -157.863
Base-Backbone interact. energy: -0.085
local terms energy: -157.388355
where:
bonds (distance) C4'-P energy: -29.166
bonds (distance) P-C4' energy: -28.141
flat angles C4'-P-C4' energy: -32.708
flat angles P-C4'-P energy: -19.968
tors. eta vs tors. theta energy: -47.405
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 248
Temperature: 0.950000
Total energy: -552.490822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.490822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.554332 (E_RNA)
where:
Base-Base interactions energy: -395.669
where: short stacking energy: -151.909
Base-Backbone interact. energy: -0.004
local terms energy: -156.957129
where:
bonds (distance) C4'-P energy: -26.920
bonds (distance) P-C4' energy: -30.237
flat angles C4'-P-C4' energy: -30.323
flat angles P-C4'-P energy: -22.342
tors. eta vs tors. theta energy: -47.136
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 248
Temperature: 1.000000
Total energy: -544.079283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.079283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.730670 (E_RNA)
where:
Base-Base interactions energy: -384.640
where: short stacking energy: -147.710
Base-Backbone interact. energy: -0.046
local terms energy: -160.214513
where:
bonds (distance) C4'-P energy: -29.671
bonds (distance) P-C4' energy: -29.196
flat angles C4'-P-C4' energy: -31.308
flat angles P-C4'-P energy: -24.086
tors. eta vs tors. theta energy: -45.954
Dist. restrs. and SS energy: 0.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 248
Temperature: 1.050000
Total energy: -541.440656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.440656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.703066 (E_RNA)
where:
Base-Base interactions energy: -388.809
where: short stacking energy: -157.256
Base-Backbone interact. energy: -0.271
local terms energy: -152.622627
where:
bonds (distance) C4'-P energy: -28.409
bonds (distance) P-C4' energy: -24.957
flat angles C4'-P-C4' energy: -31.758
flat angles P-C4'-P energy: -20.543
tors. eta vs tors. theta energy: -46.956
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 248
Temperature: 1.100000
Total energy: -531.783246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.783246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.923030 (E_RNA)
where:
Base-Base interactions energy: -385.932
where: short stacking energy: -151.022
Base-Backbone interact. energy: -0.001
local terms energy: -145.990333
where:
bonds (distance) C4'-P energy: -30.901
bonds (distance) P-C4' energy: -20.018
flat angles C4'-P-C4' energy: -29.623
flat angles P-C4'-P energy: -21.024
tors. eta vs tors. theta energy: -44.425
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 248
Temperature: 1.150000
Total energy: -539.263587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.263587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.591405 (E_RNA)
where:
Base-Base interactions energy: -384.971
where: short stacking energy: -152.410
Base-Backbone interact. energy: -0.131
local terms energy: -154.490242
where:
bonds (distance) C4'-P energy: -25.614
bonds (distance) P-C4' energy: -31.988
flat angles C4'-P-C4' energy: -29.942
flat angles P-C4'-P energy: -17.672
tors. eta vs tors. theta energy: -49.275
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 248
Temperature: 1.200000
Total energy: -532.643683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.643683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.776296 (E_RNA)
where:
Base-Base interactions energy: -385.908
where: short stacking energy: -156.360
Base-Backbone interact. energy: -0.094
local terms energy: -146.774370
where:
bonds (distance) C4'-P energy: -19.459
bonds (distance) P-C4' energy: -29.374
flat angles C4'-P-C4' energy: -28.856
flat angles P-C4'-P energy: -18.993
tors. eta vs tors. theta energy: -50.093
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 248
Temperature: 1.250000
Total energy: -506.436425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.436425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.979659 (E_RNA)
where:
Base-Base interactions energy: -362.747
where: short stacking energy: -139.235
Base-Backbone interact. energy: -0.012
local terms energy: -144.315819
where:
bonds (distance) C4'-P energy: -22.992
bonds (distance) P-C4' energy: -26.788
flat angles C4'-P-C4' energy: -28.276
flat angles P-C4'-P energy: -20.293
tors. eta vs tors. theta energy: -45.967
Dist. restrs. and SS energy: 0.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 248
Temperature: 1.300000
Total energy: -504.330430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.330430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.813044 (E_RNA)
where:
Base-Base interactions energy: -360.939
where: short stacking energy: -135.841
Base-Backbone interact. energy: -0.045
local terms energy: -143.828776
where:
bonds (distance) C4'-P energy: -27.197
bonds (distance) P-C4' energy: -23.783
flat angles C4'-P-C4' energy: -27.927
flat angles P-C4'-P energy: -20.246
tors. eta vs tors. theta energy: -44.676
Dist. restrs. and SS energy: 0.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 248
Temperature: 1.350000
Total energy: -483.592078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.592078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.513698 (E_RNA)
where:
Base-Base interactions energy: -354.362
where: short stacking energy: -140.294
Base-Backbone interact. energy: -0.109
local terms energy: -130.043168
where:
bonds (distance) C4'-P energy: -19.985
bonds (distance) P-C4' energy: -22.286
flat angles C4'-P-C4' energy: -26.318
flat angles P-C4'-P energy: -17.459
tors. eta vs tors. theta energy: -43.994
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: 1, replica: 7
=====================================
Write number: 249
Temperature: 0.900000
Total energy: -558.801872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.801872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.921960 (E_RNA)
where:
Base-Base interactions energy: -398.800
where: short stacking energy: -154.734
Base-Backbone interact. energy: -0.610
local terms energy: -159.511796
where:
bonds (distance) C4'-P energy: -29.707
bonds (distance) P-C4' energy: -21.712
flat angles C4'-P-C4' energy: -35.640
flat angles P-C4'-P energy: -23.035
tors. eta vs tors. theta energy: -49.418
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 249
Temperature: 0.950000
Total energy: -544.303734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.303734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.764542 (E_RNA)
where:
Base-Base interactions energy: -386.570
where: short stacking energy: -148.423
Base-Backbone interact. energy: -0.053
local terms energy: -158.245295
where:
bonds (distance) C4'-P energy: -26.011
bonds (distance) P-C4' energy: -27.974
flat angles C4'-P-C4' energy: -31.891
flat angles P-C4'-P energy: -26.241
tors. eta vs tors. theta energy: -46.128
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 249
Temperature: 1.000000
Total energy: -534.633506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.633506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.662781 (E_RNA)
where:
Base-Base interactions energy: -381.286
where: short stacking energy: -145.768
Base-Backbone interact. energy: -0.007
local terms energy: -153.369096
where:
bonds (distance) C4'-P energy: -26.823
bonds (distance) P-C4' energy: -31.407
flat angles C4'-P-C4' energy: -28.133
flat angles P-C4'-P energy: -20.627
tors. eta vs tors. theta energy: -46.379
Dist. restrs. and SS energy: 0.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 249
Temperature: 1.050000
Total energy: -542.272835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.272835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.666228 (E_RNA)
where:
Base-Base interactions energy: -391.368
where: short stacking energy: -157.297
Base-Backbone interact. energy: -0.001
local terms energy: -151.296333
where:
bonds (distance) C4'-P energy: -28.151
bonds (distance) P-C4' energy: -27.502
flat angles C4'-P-C4' energy: -27.858
flat angles P-C4'-P energy: -21.544
tors. eta vs tors. theta energy: -46.242
Dist. restrs. and SS energy: 0.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 249
Temperature: 1.100000
Total energy: -543.216119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.216119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.681033 (E_RNA)
where:
Base-Base interactions energy: -375.862
where: short stacking energy: -150.781
Base-Backbone interact. energy: -0.010
local terms energy: -167.808484
where:
bonds (distance) C4'-P energy: -29.080
bonds (distance) P-C4' energy: -32.056
flat angles C4'-P-C4' energy: -33.338
flat angles P-C4'-P energy: -25.305
tors. eta vs tors. theta energy: -48.029
Dist. restrs. and SS energy: 0.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 249
Temperature: 1.150000
Total energy: -522.689511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.689511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.830685 (E_RNA)
where:
Base-Base interactions energy: -381.753
where: short stacking energy: -148.178
Base-Backbone interact. energy: -0.015
local terms energy: -141.063543
where:
bonds (distance) C4'-P energy: -19.001
bonds (distance) P-C4' energy: -30.198
flat angles C4'-P-C4' energy: -29.330
flat angles P-C4'-P energy: -17.612
tors. eta vs tors. theta energy: -44.923
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 249
Temperature: 1.200000
Total energy: -513.447988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.447988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.782133 (E_RNA)
where:
Base-Base interactions energy: -353.913
where: short stacking energy: -137.689
Base-Backbone interact. energy: -0.617
local terms energy: -159.252839
where:
bonds (distance) C4'-P energy: -30.231
bonds (distance) P-C4' energy: -33.020
flat angles C4'-P-C4' energy: -29.661
flat angles P-C4'-P energy: -22.589
tors. eta vs tors. theta energy: -43.751
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 249
Temperature: 1.250000
Total energy: -504.314848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.314848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.948976 (E_RNA)
where:
Base-Base interactions energy: -367.099
where: short stacking energy: -144.968
Base-Backbone interact. energy: -0.005
local terms energy: -137.845415
where:
bonds (distance) C4'-P energy: -19.557
bonds (distance) P-C4' energy: -27.391
flat angles C4'-P-C4' energy: -25.262
flat angles P-C4'-P energy: -19.992
tors. eta vs tors. theta energy: -45.644
Dist. restrs. and SS energy: 0.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 249
Temperature: 1.300000
Total energy: -502.874359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.874359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.478020 (E_RNA)
where:
Base-Base interactions energy: -363.183
where: short stacking energy: -137.857
Base-Backbone interact. energy: -0.053
local terms energy: -140.241487
where:
bonds (distance) C4'-P energy: -21.197
bonds (distance) P-C4' energy: -26.811
flat angles C4'-P-C4' energy: -29.405
flat angles P-C4'-P energy: -19.246
tors. eta vs tors. theta energy: -43.583
Dist. restrs. and SS energy: 0.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 249
Temperature: 1.350000
Total energy: -503.006460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.006460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.005376 (E_RNA)
where:
Base-Base interactions energy: -356.075
where: short stacking energy: -141.509
Base-Backbone interact. energy: -0.409
local terms energy: -147.521134
where:
bonds (distance) C4'-P energy: -25.590
bonds (distance) P-C4' energy: -20.492
flat angles C4'-P-C4' energy: -32.247
flat angles P-C4'-P energy: -24.475
tors. eta vs tors. theta energy: -44.717
Dist. restrs. and SS energy: 0.999 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 250
Temperature: 0.900000
Total energy: -563.945009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.945009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.282078 (E_RNA)
where:
Base-Base interactions energy: -397.561
where: short stacking energy: -160.541
Base-Backbone interact. energy: -0.314
local terms energy: -166.407258
where:
bonds (distance) C4'-P energy: -28.714
bonds (distance) P-C4' energy: -30.870
flat angles C4'-P-C4' energy: -33.110
flat angles P-C4'-P energy: -25.801
tors. eta vs tors. theta energy: -47.912
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 250
Temperature: 0.950000
Total energy: -554.105925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.105925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.297417 (E_RNA)
where:
Base-Base interactions energy: -394.890
where: short stacking energy: -158.073
Base-Backbone interact. energy: -0.014
local terms energy: -159.712266
where:
bonds (distance) C4'-P energy: -23.341
bonds (distance) P-C4' energy: -30.730
flat angles C4'-P-C4' energy: -31.051
flat angles P-C4'-P energy: -23.791
tors. eta vs tors. theta energy: -50.799
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 250
Temperature: 1.000000
Total energy: -548.322251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.322251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.517663 (E_RNA)
where:
Base-Base interactions energy: -398.506
where: short stacking energy: -156.755
Base-Backbone interact. energy: -0.002
local terms energy: -150.009878
where:
bonds (distance) C4'-P energy: -26.864
bonds (distance) P-C4' energy: -20.323
flat angles C4'-P-C4' energy: -31.262
flat angles P-C4'-P energy: -23.103
tors. eta vs tors. theta energy: -48.457
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 250
Temperature: 1.050000
Total energy: -550.837646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.837646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.052778 (E_RNA)
where:
Base-Base interactions energy: -395.350
where: short stacking energy: -157.176
Base-Backbone interact. energy: -0.001
local terms energy: -155.701724
where:
bonds (distance) C4'-P energy: -26.341
bonds (distance) P-C4' energy: -27.623
flat angles C4'-P-C4' energy: -29.596
flat angles P-C4'-P energy: -25.453
tors. eta vs tors. theta energy: -46.690
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 250
Temperature: 1.100000
Total energy: -543.759786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.759786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.150802 (E_RNA)
where:
Base-Base interactions energy: -392.594
where: short stacking energy: -155.073
Base-Backbone interact. energy: -0.001
local terms energy: -151.555602
where:
bonds (distance) C4'-P energy: -24.572
bonds (distance) P-C4' energy: -27.190
flat angles C4'-P-C4' energy: -29.822
flat angles P-C4'-P energy: -23.889
tors. eta vs tors. theta energy: -46.083
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 250
Temperature: 1.150000
Total energy: -524.500576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.500576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.756963 (E_RNA)
where:
Base-Base interactions energy: -390.054
where: short stacking energy: -157.813
Base-Backbone interact. energy: -0.020
local terms energy: -135.822665
where:
bonds (distance) C4'-P energy: -21.080
bonds (distance) P-C4' energy: -21.845
flat angles C4'-P-C4' energy: -24.666
flat angles P-C4'-P energy: -19.683
tors. eta vs tors. theta energy: -48.549
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.140 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 250
Temperature: 1.200000
Total energy: -518.080833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.080833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.965618 (E_RNA)
where:
Base-Base interactions energy: -368.697
where: short stacking energy: -144.843
Base-Backbone interact. energy: -0.020
local terms energy: -150.248570
where:
bonds (distance) C4'-P energy: -29.143
bonds (distance) P-C4' energy: -24.517
flat angles C4'-P-C4' energy: -29.045
flat angles P-C4'-P energy: -21.023
tors. eta vs tors. theta energy: -46.520
Dist. restrs. and SS energy: 0.885 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 250
Temperature: 1.250000
Total energy: -504.416260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.416260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.794300 (E_RNA)
where:
Base-Base interactions energy: -359.462
where: short stacking energy: -135.995
Base-Backbone interact. energy: -0.103
local terms energy: -145.228696
where:
bonds (distance) C4'-P energy: -22.569
bonds (distance) P-C4' energy: -25.743
flat angles C4'-P-C4' energy: -28.824
flat angles P-C4'-P energy: -23.483
tors. eta vs tors. theta energy: -44.609
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 250
Temperature: 1.300000
Total energy: -505.655031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.655031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.926737 (E_RNA)
where:
Base-Base interactions energy: -368.130
where: short stacking energy: -139.875
Base-Backbone interact. energy: -0.017
local terms energy: -137.779714
where:
bonds (distance) C4'-P energy: -22.267
bonds (distance) P-C4' energy: -23.797
flat angles C4'-P-C4' energy: -27.613
flat angles P-C4'-P energy: -19.816
tors. eta vs tors. theta energy: -44.287
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 250
Temperature: 1.350000
Total energy: -487.415139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.415139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.872791 (E_RNA)
where:
Base-Base interactions energy: -350.168
where: short stacking energy: -127.600
Base-Backbone interact. energy: 0.701
local terms energy: -138.406250
where:
bonds (distance) C4'-P energy: -25.493
bonds (distance) P-C4' energy: -21.493
flat angles C4'-P-C4' energy: -28.574
flat angles P-C4'-P energy: -19.471
tors. eta vs tors. theta energy: -43.375
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 251
Temperature: 0.900000
Total energy: -559.455309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.455309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.673709 (E_RNA)
where:
Base-Base interactions energy: -392.762
where: short stacking energy: -147.721
Base-Backbone interact. energy: -0.001
local terms energy: -166.910957
where:
bonds (distance) C4'-P energy: -29.315
bonds (distance) P-C4' energy: -32.946
flat angles C4'-P-C4' energy: -32.637
flat angles P-C4'-P energy: -26.383
tors. eta vs tors. theta energy: -45.630
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 251
Temperature: 0.950000
Total energy: -566.086073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.086073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.210903 (E_RNA)
where:
Base-Base interactions energy: -398.657
where: short stacking energy: -163.004
Base-Backbone interact. energy: -0.010
local terms energy: -167.544213
where:
bonds (distance) C4'-P energy: -31.910
bonds (distance) P-C4' energy: -33.519
flat angles C4'-P-C4' energy: -28.258
flat angles P-C4'-P energy: -22.389
tors. eta vs tors. theta energy: -51.468
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 251
Temperature: 1.000000
Total energy: -555.757770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.757770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.869042 (E_RNA)
where:
Base-Base interactions energy: -403.595
where: short stacking energy: -159.815
Base-Backbone interact. energy: -0.005
local terms energy: -152.268995
where:
bonds (distance) C4'-P energy: -29.381
bonds (distance) P-C4' energy: -23.275
flat angles C4'-P-C4' energy: -31.057
flat angles P-C4'-P energy: -20.065
tors. eta vs tors. theta energy: -48.492
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: 1
=====================================
Write number: 251
Temperature: 1.050000
Total energy: -532.263597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.263597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.449228 (E_RNA)
where:
Base-Base interactions energy: -383.982
where: short stacking energy: -148.619
Base-Backbone interact. energy: -0.010
local terms energy: -149.675528
where:
bonds (distance) C4'-P energy: -20.610
bonds (distance) P-C4' energy: -27.469
flat angles C4'-P-C4' energy: -34.877
flat angles P-C4'-P energy: -21.415
tors. eta vs tors. theta energy: -45.305
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.218 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 251
Temperature: 1.100000
Total energy: -539.257301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.257301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.354351 (E_RNA)
where:
Base-Base interactions energy: -384.371
where: short stacking energy: -150.278
Base-Backbone interact. energy: -0.002
local terms energy: -154.981096
where:
bonds (distance) C4'-P energy: -20.250
bonds (distance) P-C4' energy: -29.211
flat angles C4'-P-C4' energy: -29.545
flat angles P-C4'-P energy: -26.348
tors. eta vs tors. theta energy: -49.626
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 251
Temperature: 1.150000
Total energy: -525.664106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.664106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.020391 (E_RNA)
where:
Base-Base interactions energy: -372.745
where: short stacking energy: -146.778
Base-Backbone interact. energy: -0.410
local terms energy: -152.865870
where:
bonds (distance) C4'-P energy: -21.649
bonds (distance) P-C4' energy: -27.027
flat angles C4'-P-C4' energy: -29.868
flat angles P-C4'-P energy: -25.134
tors. eta vs tors. theta energy: -49.188
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 251
Temperature: 1.200000
Total energy: -512.035037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.035037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.181617 (E_RNA)
where:
Base-Base interactions energy: -365.033
where: short stacking energy: -141.113
Base-Backbone interact. energy: -0.000
local terms energy: -151.018776
where:
bonds (distance) C4'-P energy: -25.477
bonds (distance) P-C4' energy: -25.378
flat angles C4'-P-C4' energy: -30.346
flat angles P-C4'-P energy: -23.733
tors. eta vs tors. theta energy: -46.086
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.870 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 251
Temperature: 1.250000
Total energy: -506.691164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.691164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.107133 (E_RNA)
where:
Base-Base interactions energy: -356.331
where: short stacking energy: -144.550
Base-Backbone interact. energy: -0.123
local terms energy: -150.653076
where:
bonds (distance) C4'-P energy: -24.132
bonds (distance) P-C4' energy: -30.804
flat angles C4'-P-C4' energy: -31.171
flat angles P-C4'-P energy: -19.415
tors. eta vs tors. theta energy: -45.131
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 251
Temperature: 1.300000
Total energy: -514.092326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.092326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.731917 (E_RNA)
where:
Base-Base interactions energy: -372.233
where: short stacking energy: -145.706
Base-Backbone interact. energy: -0.001
local terms energy: -142.497451
where:
bonds (distance) C4'-P energy: -22.216
bonds (distance) P-C4' energy: -26.979
flat angles C4'-P-C4' energy: -30.117
flat angles P-C4'-P energy: -19.181
tors. eta vs tors. theta energy: -44.004
Dist. restrs. and SS energy: 0.640 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 251
Temperature: 1.350000
Total energy: -498.227056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.227056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.710555 (E_RNA)
where:
Base-Base interactions energy: -360.172
where: short stacking energy: -138.355
Base-Backbone interact. energy: -0.116
local terms energy: -139.437623
where:
bonds (distance) C4'-P energy: -18.136
bonds (distance) P-C4' energy: -24.606
flat angles C4'-P-C4' energy: -32.957
flat angles P-C4'-P energy: -18.580
tors. eta vs tors. theta energy: -45.159
Dist. restrs. and SS energy: 0.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.016 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 252
Temperature: 0.900000
Total energy: -574.225741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.225741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.597596 (E_RNA)
where:
Base-Base interactions energy: -410.527
where: short stacking energy: -168.630
Base-Backbone interact. energy: -0.001
local terms energy: -164.070279
where:
bonds (distance) C4'-P energy: -32.796
bonds (distance) P-C4' energy: -26.673
flat angles C4'-P-C4' energy: -29.731
flat angles P-C4'-P energy: -22.829
tors. eta vs tors. theta energy: -52.041
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 252
Temperature: 0.950000
Total energy: -556.628765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.628765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.853143 (E_RNA)
where:
Base-Base interactions energy: -402.574
where: short stacking energy: -158.818
Base-Backbone interact. energy: -0.000
local terms energy: -154.279121
where:
bonds (distance) C4'-P energy: -22.092
bonds (distance) P-C4' energy: -30.091
flat angles C4'-P-C4' energy: -30.485
flat angles P-C4'-P energy: -20.554
tors. eta vs tors. theta energy: -51.057
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 252
Temperature: 1.000000
Total energy: -548.996347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.996347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.213329 (E_RNA)
where:
Base-Base interactions energy: -386.427
where: short stacking energy: -151.407
Base-Backbone interact. energy: -0.005
local terms energy: -162.781003
where:
bonds (distance) C4'-P energy: -27.148
bonds (distance) P-C4' energy: -30.359
flat angles C4'-P-C4' energy: -35.640
flat angles P-C4'-P energy: -21.331
tors. eta vs tors. theta energy: -48.303
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 252
Temperature: 1.050000
Total energy: -537.598639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.598639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.366740 (E_RNA)
where:
Base-Base interactions energy: -380.078
where: short stacking energy: -149.876
Base-Backbone interact. energy: -0.602
local terms energy: -157.686859
where:
bonds (distance) C4'-P energy: -23.856
bonds (distance) P-C4' energy: -27.543
flat angles C4'-P-C4' energy: -33.145
flat angles P-C4'-P energy: -24.992
tors. eta vs tors. theta energy: -48.151
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: 5, replica: 2
=====================================
Write number: 252
Temperature: 1.100000
Total energy: -533.455733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.455733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.994044 (E_RNA)
where:
Base-Base interactions energy: -382.998
where: short stacking energy: -147.849
Base-Backbone interact. energy: -0.122
local terms energy: -150.873650
where:
bonds (distance) C4'-P energy: -24.716
bonds (distance) P-C4' energy: -25.645
flat angles C4'-P-C4' energy: -30.544
flat angles P-C4'-P energy: -20.476
tors. eta vs tors. theta energy: -49.492
Dist. restrs. and SS energy: 0.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 252
Temperature: 1.150000
Total energy: -531.909252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.909252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.972576 (E_RNA)
where:
Base-Base interactions energy: -392.975
where: short stacking energy: -153.589
Base-Backbone interact. energy: -0.001
local terms energy: -138.997268
where:
bonds (distance) C4'-P energy: -23.334
bonds (distance) P-C4' energy: -22.832
flat angles C4'-P-C4' energy: -22.908
flat angles P-C4'-P energy: -22.526
tors. eta vs tors. theta energy: -47.397
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 252
Temperature: 1.200000
Total energy: -520.706322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.706322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.467415 (E_RNA)
where:
Base-Base interactions energy: -371.473
where: short stacking energy: -151.181
Base-Backbone interact. energy: -0.059
local terms energy: -149.935015
where:
bonds (distance) C4'-P energy: -24.400
bonds (distance) P-C4' energy: -25.444
flat angles C4'-P-C4' energy: -30.376
flat angles P-C4'-P energy: -21.998
tors. eta vs tors. theta energy: -47.717
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: 8, replica: 4
=====================================
Write number: 252
Temperature: 1.250000
Total energy: -520.438305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.438305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.727190 (E_RNA)
where:
Base-Base interactions energy: -374.238
where: short stacking energy: -143.423
Base-Backbone interact. energy: -0.001
local terms energy: -148.308116
where:
bonds (distance) C4'-P energy: -20.811
bonds (distance) P-C4' energy: -26.673
flat angles C4'-P-C4' energy: -29.178
flat angles P-C4'-P energy: -23.555
tors. eta vs tors. theta energy: -48.091
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.820 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 252
Temperature: 1.300000
Total energy: -512.590573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.590573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.735353 (E_RNA)
where:
Base-Base interactions energy: -364.926
where: short stacking energy: -138.611
Base-Backbone interact. energy: -0.647
local terms energy: -147.162807
where:
bonds (distance) C4'-P energy: -25.788
bonds (distance) P-C4' energy: -21.994
flat angles C4'-P-C4' energy: -29.688
flat angles P-C4'-P energy: -23.141
tors. eta vs tors. theta energy: -46.551
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: 10, replica: 5
=====================================
Write number: 252
Temperature: 1.350000
Total energy: -493.663685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.663685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.269338 (E_RNA)
where:
Base-Base interactions energy: -354.418
where: short stacking energy: -133.945
Base-Backbone interact. energy: -0.002
local terms energy: -139.849267
where:
bonds (distance) C4'-P energy: -23.182
bonds (distance) P-C4' energy: -23.514
flat angles C4'-P-C4' energy: -31.565
flat angles P-C4'-P energy: -18.205
tors. eta vs tors. theta energy: -43.384
Dist. restrs. and SS energy: 0.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 253
Temperature: 0.900000
Total energy: -558.759629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.759629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.040705 (E_RNA)
where:
Base-Base interactions energy: -397.621
where: short stacking energy: -158.277
Base-Backbone interact. energy: -0.000
local terms energy: -161.419745
where:
bonds (distance) C4'-P energy: -26.309
bonds (distance) P-C4' energy: -28.021
flat angles C4'-P-C4' energy: -34.036
flat angles P-C4'-P energy: -23.563
tors. eta vs tors. theta energy: -49.491
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 253
Temperature: 0.950000
Total energy: -551.016642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.016642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.241347 (E_RNA)
where:
Base-Base interactions energy: -395.686
where: short stacking energy: -156.065
Base-Backbone interact. energy: -0.001
local terms energy: -155.554462
where:
bonds (distance) C4'-P energy: -25.624
bonds (distance) P-C4' energy: -24.661
flat angles C4'-P-C4' energy: -29.965
flat angles P-C4'-P energy: -26.431
tors. eta vs tors. theta energy: -48.874
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 253
Temperature: 1.000000
Total energy: -541.818432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.818432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.369553 (E_RNA)
where:
Base-Base interactions energy: -384.310
where: short stacking energy: -149.965
Base-Backbone interact. energy: -0.271
local terms energy: -157.788563
where:
bonds (distance) C4'-P energy: -27.718
bonds (distance) P-C4' energy: -28.371
flat angles C4'-P-C4' energy: -34.909
flat angles P-C4'-P energy: -21.578
tors. eta vs tors. theta energy: -45.212
Dist. restrs. and SS energy: 0.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 253
Temperature: 1.050000
Total energy: -550.503236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.503236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.706981 (E_RNA)
where:
Base-Base interactions energy: -393.158
where: short stacking energy: -154.758
Base-Backbone interact. energy: -0.000
local terms energy: -157.549099
where:
bonds (distance) C4'-P energy: -23.225
bonds (distance) P-C4' energy: -27.442
flat angles C4'-P-C4' energy: -33.965
flat angles P-C4'-P energy: -24.124
tors. eta vs tors. theta energy: -48.793
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 253
Temperature: 1.100000
Total energy: -528.819002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.819002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.960928 (E_RNA)
where:
Base-Base interactions energy: -382.297
where: short stacking energy: -149.904
Base-Backbone interact. energy: -0.023
local terms energy: -146.641053
where:
bonds (distance) C4'-P energy: -25.615
bonds (distance) P-C4' energy: -22.005
flat angles C4'-P-C4' energy: -31.819
flat angles P-C4'-P energy: -20.055
tors. eta vs tors. theta energy: -47.146
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 253
Temperature: 1.150000
Total energy: -522.128568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.128568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.953273 (E_RNA)
where:
Base-Base interactions energy: -372.543
where: short stacking energy: -149.422
Base-Backbone interact. energy: -0.001
local terms energy: -150.408459
where:
bonds (distance) C4'-P energy: -25.747
bonds (distance) P-C4' energy: -24.750
flat angles C4'-P-C4' energy: -31.411
flat angles P-C4'-P energy: -22.190
tors. eta vs tors. theta energy: -46.310
Dist. restrs. and SS energy: 0.825 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 253
Temperature: 1.200000
Total energy: -518.281117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.281117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.446179 (E_RNA)
where:
Base-Base interactions energy: -368.950
where: short stacking energy: -139.669
Base-Backbone interact. energy: -0.003
local terms energy: -149.492869
where:
bonds (distance) C4'-P energy: -27.081
bonds (distance) P-C4' energy: -26.486
flat angles C4'-P-C4' energy: -31.091
flat angles P-C4'-P energy: -19.112
tors. eta vs tors. theta energy: -45.722
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 253
Temperature: 1.250000
Total energy: -512.784234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.784234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.043660 (E_RNA)
where:
Base-Base interactions energy: -366.897
where: short stacking energy: -141.881
Base-Backbone interact. energy: -0.122
local terms energy: -147.666216
where:
bonds (distance) C4'-P energy: -27.561
bonds (distance) P-C4' energy: -27.670
flat angles C4'-P-C4' energy: -27.368
flat angles P-C4'-P energy: -19.151
tors. eta vs tors. theta energy: -45.915
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.642 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 253
Temperature: 1.300000
Total energy: -500.381862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.381862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.641833 (E_RNA)
where:
Base-Base interactions energy: -367.944
where: short stacking energy: -145.727
Base-Backbone interact. energy: -0.343
local terms energy: -132.354858
where:
bonds (distance) C4'-P energy: -21.396
bonds (distance) P-C4' energy: -25.639
flat angles C4'-P-C4' energy: -28.694
flat angles P-C4'-P energy: -14.403
tors. eta vs tors. theta energy: -42.223
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 253
Temperature: 1.350000
Total energy: -482.273542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.273542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.475630 (E_RNA)
where:
Base-Base interactions energy: -349.809
where: short stacking energy: -135.849
Base-Backbone interact. energy: -0.084
local terms energy: -132.582090
where:
bonds (distance) C4'-P energy: -22.892
bonds (distance) P-C4' energy: -20.073
flat angles C4'-P-C4' energy: -31.608
flat angles P-C4'-P energy: -18.822
tors. eta vs tors. theta energy: -39.187
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: 1, replica: 9
=====================================
Write number: 254
Temperature: 0.900000
Total energy: -561.456644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.456644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.050007 (E_RNA)
where:
Base-Base interactions energy: -401.034
where: short stacking energy: -157.689
Base-Backbone interact. energy: -0.001
local terms energy: -161.015106
where:
bonds (distance) C4'-P energy: -24.477
bonds (distance) P-C4' energy: -27.292
flat angles C4'-P-C4' energy: -33.606
flat angles P-C4'-P energy: -25.586
tors. eta vs tors. theta energy: -50.053
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: 2, replica: 3
=====================================
Write number: 254
Temperature: 0.950000
Total energy: -567.822521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.822521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.822521 (E_RNA)
where:
Base-Base interactions energy: -406.142
where: short stacking energy: -159.127
Base-Backbone interact. energy: -0.009
local terms energy: -161.672065
where:
bonds (distance) C4'-P energy: -25.441
bonds (distance) P-C4' energy: -29.144
flat angles C4'-P-C4' energy: -34.539
flat angles P-C4'-P energy: -24.896
tors. eta vs tors. theta energy: -47.651
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: 1
=====================================
Write number: 254
Temperature: 1.000000
Total energy: -552.448163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.448163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.723678 (E_RNA)
where:
Base-Base interactions energy: -394.677
where: short stacking energy: -161.209
Base-Backbone interact. energy: -0.002
local terms energy: -158.045316
where:
bonds (distance) C4'-P energy: -25.113
bonds (distance) P-C4' energy: -27.051
flat angles C4'-P-C4' energy: -30.618
flat angles P-C4'-P energy: -24.853
tors. eta vs tors. theta energy: -50.410
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 254
Temperature: 1.050000
Total energy: -540.507062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.507062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.914480 (E_RNA)
where:
Base-Base interactions energy: -380.740
where: short stacking energy: -147.933
Base-Backbone interact. energy: -0.055
local terms energy: -160.119482
where:
bonds (distance) C4'-P energy: -27.945
bonds (distance) P-C4' energy: -30.600
flat angles C4'-P-C4' energy: -31.977
flat angles P-C4'-P energy: -21.971
tors. eta vs tors. theta energy: -47.626
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: 8
=====================================
Write number: 254
Temperature: 1.100000
Total energy: -522.647066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.647066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.029103 (E_RNA)
where:
Base-Base interactions energy: -380.529
where: short stacking energy: -147.767
Base-Backbone interact. energy: -0.187
local terms energy: -142.312776
where:
bonds (distance) C4'-P energy: -21.950
bonds (distance) P-C4' energy: -27.663
flat angles C4'-P-C4' energy: -28.650
flat angles P-C4'-P energy: -18.028
tors. eta vs tors. theta energy: -46.021
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: 2
=====================================
Write number: 254
Temperature: 1.150000
Total energy: -527.524074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.524074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.057557 (E_RNA)
where:
Base-Base interactions energy: -383.044
where: short stacking energy: -151.913
Base-Backbone interact. energy: -0.030
local terms energy: -144.983317
where:
bonds (distance) C4'-P energy: -19.742
bonds (distance) P-C4' energy: -27.654
flat angles C4'-P-C4' energy: -30.214
flat angles P-C4'-P energy: -22.441
tors. eta vs tors. theta energy: -44.932
Dist. restrs. and SS energy: 0.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 254
Temperature: 1.200000
Total energy: -534.740352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.740352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.298748 (E_RNA)
where:
Base-Base interactions energy: -384.386
where: short stacking energy: -148.231
Base-Backbone interact. energy: -0.007
local terms energy: -151.414323
where:
bonds (distance) C4'-P energy: -26.838
bonds (distance) P-C4' energy: -15.631
flat angles C4'-P-C4' energy: -32.283
flat angles P-C4'-P energy: -25.168
tors. eta vs tors. theta energy: -51.493
Dist. restrs. and SS energy: 0.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 254
Temperature: 1.250000
Total energy: -516.237941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.237941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.489574 (E_RNA)
where:
Base-Base interactions energy: -372.696
where: short stacking energy: -144.010
Base-Backbone interact. energy: -0.127
local terms energy: -144.762972
where:
bonds (distance) C4'-P energy: -30.636
bonds (distance) P-C4' energy: -19.093
flat angles C4'-P-C4' energy: -27.935
flat angles P-C4'-P energy: -22.142
tors. eta vs tors. theta energy: -44.957
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.096 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 254
Temperature: 1.300000
Total energy: -495.061190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.061190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.629145 (E_RNA)
where:
Base-Base interactions energy: -363.397
where: short stacking energy: -141.143
Base-Backbone interact. energy: -0.017
local terms energy: -132.214545
where:
bonds (distance) C4'-P energy: -24.434
bonds (distance) P-C4' energy: -21.324
flat angles C4'-P-C4' energy: -23.315
flat angles P-C4'-P energy: -16.938
tors. eta vs tors. theta energy: -46.204
Dist. restrs. and SS energy: 0.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 254
Temperature: 1.350000
Total energy: -478.277710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.277710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.648365 (E_RNA)
where:
Base-Base interactions energy: -337.434
where: short stacking energy: -132.225
Base-Backbone interact. energy: -0.084
local terms energy: -141.130357
where:
bonds (distance) C4'-P energy: -20.829
bonds (distance) P-C4' energy: -31.605
flat angles C4'-P-C4' energy: -29.484
flat angles P-C4'-P energy: -19.880
tors. eta vs tors. theta energy: -39.333
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 255
Temperature: 0.900000
Total energy: -555.804759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.804759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.944679 (E_RNA)
where:
Base-Base interactions energy: -392.096
where: short stacking energy: -154.275
Base-Backbone interact. energy: -0.296
local terms energy: -163.552353
where:
bonds (distance) C4'-P energy: -26.313
bonds (distance) P-C4' energy: -28.410
flat angles C4'-P-C4' energy: -33.481
flat angles P-C4'-P energy: -26.971
tors. eta vs tors. theta energy: -48.377
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: 255
Temperature: 0.950000
Total energy: -556.118854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.118854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.429609 (E_RNA)
where:
Base-Base interactions energy: -397.412
where: short stacking energy: -154.450
Base-Backbone interact. energy: -0.005
local terms energy: -159.012321
where:
bonds (distance) C4'-P energy: -34.613
bonds (distance) P-C4' energy: -27.474
flat angles C4'-P-C4' energy: -27.656
flat angles P-C4'-P energy: -19.493
tors. eta vs tors. theta energy: -49.777
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 255
Temperature: 1.000000
Total energy: -546.747051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.747051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.416805 (E_RNA)
where:
Base-Base interactions energy: -392.044
where: short stacking energy: -155.423
Base-Backbone interact. energy: -0.010
local terms energy: -155.363192
where:
bonds (distance) C4'-P energy: -29.873
bonds (distance) P-C4' energy: -24.569
flat angles C4'-P-C4' energy: -33.403
flat angles P-C4'-P energy: -19.865
tors. eta vs tors. theta energy: -47.653
Dist. restrs. and SS energy: 0.670 (S_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: 255
Temperature: 1.050000
Total energy: -544.687737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.687737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.096549 (E_RNA)
where:
Base-Base interactions energy: -391.714
where: short stacking energy: -153.224
Base-Backbone interact. energy: -0.041
local terms energy: -153.342342
where:
bonds (distance) C4'-P energy: -25.160
bonds (distance) P-C4' energy: -25.773
flat angles C4'-P-C4' energy: -32.051
flat angles P-C4'-P energy: -19.884
tors. eta vs tors. theta energy: -50.474
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 255
Temperature: 1.100000
Total energy: -529.692633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.692633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.761788 (E_RNA)
where:
Base-Base interactions energy: -380.326
where: short stacking energy: -146.595
Base-Backbone interact. energy: 0.525
local terms energy: -149.960250
where:
bonds (distance) C4'-P energy: -21.701
bonds (distance) P-C4' energy: -27.844
flat angles C4'-P-C4' energy: -33.637
flat angles P-C4'-P energy: -24.032
tors. eta vs tors. theta energy: -42.746
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 255
Temperature: 1.150000
Total energy: -529.360812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.360812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.711569 (E_RNA)
where:
Base-Base interactions energy: -371.121
where: short stacking energy: -144.145
Base-Backbone interact. energy: -0.239
local terms energy: -158.351344
where:
bonds (distance) C4'-P energy: -30.490
bonds (distance) P-C4' energy: -30.609
flat angles C4'-P-C4' energy: -30.139
flat angles P-C4'-P energy: -20.124
tors. eta vs tors. theta energy: -46.989
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 255
Temperature: 1.200000
Total energy: -525.431238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.431238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.840538 (E_RNA)
where:
Base-Base interactions energy: -378.433
where: short stacking energy: -155.283
Base-Backbone interact. energy: -0.012
local terms energy: -147.395606
where:
bonds (distance) C4'-P energy: -25.345
bonds (distance) P-C4' energy: -26.684
flat angles C4'-P-C4' energy: -25.886
flat angles P-C4'-P energy: -20.932
tors. eta vs tors. theta energy: -48.548
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 255
Temperature: 1.250000
Total energy: -519.779727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.779727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.544769 (E_RNA)
where:
Base-Base interactions energy: -367.842
where: short stacking energy: -142.795
Base-Backbone interact. energy: -0.575
local terms energy: -152.127472
where:
bonds (distance) C4'-P energy: -27.730
bonds (distance) P-C4' energy: -28.815
flat angles C4'-P-C4' energy: -29.304
flat angles P-C4'-P energy: -21.764
tors. eta vs tors. theta energy: -44.514
Dist. restrs. and SS energy: 0.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 255
Temperature: 1.300000
Total energy: -503.490371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.490371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.847363 (E_RNA)
where:
Base-Base interactions energy: -365.343
where: short stacking energy: -138.334
Base-Backbone interact. energy: -0.024
local terms energy: -138.480115
where:
bonds (distance) C4'-P energy: -17.544
bonds (distance) P-C4' energy: -23.536
flat angles C4'-P-C4' energy: -28.995
flat angles P-C4'-P energy: -21.664
tors. eta vs tors. theta energy: -46.742
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 255
Temperature: 1.350000
Total energy: -493.302796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.302796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.541774 (E_RNA)
where:
Base-Base interactions energy: -359.094
where: short stacking energy: -135.907
Base-Backbone interact. energy: -0.020
local terms energy: -134.427828
where:
bonds (distance) C4'-P energy: -16.174
bonds (distance) P-C4' energy: -26.353
flat angles C4'-P-C4' energy: -29.840
flat angles P-C4'-P energy: -21.647
tors. eta vs tors. theta energy: -40.414
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 256
Temperature: 0.900000
Total energy: -564.207327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.207327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.340365 (E_RNA)
where:
Base-Base interactions energy: -396.868
where: short stacking energy: -158.420
Base-Backbone interact. energy: -0.001
local terms energy: -167.471521
where:
bonds (distance) C4'-P energy: -30.015
bonds (distance) P-C4' energy: -30.166
flat angles C4'-P-C4' energy: -32.528
flat angles P-C4'-P energy: -26.263
tors. eta vs tors. theta energy: -48.499
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 256
Temperature: 0.950000
Total energy: -553.930138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.930138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.134978 (E_RNA)
where:
Base-Base interactions energy: -391.772
where: short stacking energy: -153.529
Base-Backbone interact. energy: -0.003
local terms energy: -162.360184
where:
bonds (distance) C4'-P energy: -29.745
bonds (distance) P-C4' energy: -30.209
flat angles C4'-P-C4' energy: -30.901
flat angles P-C4'-P energy: -24.125
tors. eta vs tors. theta energy: -47.380
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 256
Temperature: 1.000000
Total energy: -547.920195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.920195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.161602 (E_RNA)
where:
Base-Base interactions energy: -390.700
where: short stacking energy: -161.524
Base-Backbone interact. energy: -0.001
local terms energy: -159.278222
where:
bonds (distance) C4'-P energy: -23.671
bonds (distance) P-C4' energy: -28.710
flat angles C4'-P-C4' energy: -33.071
flat angles P-C4'-P energy: -23.219
tors. eta vs tors. theta energy: -50.608
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.818 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 256
Temperature: 1.050000
Total energy: -539.629729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.629729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.030201 (E_RNA)
where:
Base-Base interactions energy: -385.038
where: short stacking energy: -153.293
Base-Backbone interact. energy: -0.001
local terms energy: -155.133758
where:
bonds (distance) C4'-P energy: -27.445
bonds (distance) P-C4' energy: -25.725
flat angles C4'-P-C4' energy: -33.207
flat angles P-C4'-P energy: -20.797
tors. eta vs tors. theta energy: -47.959
Dist. restrs. and SS energy: 0.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 256
Temperature: 1.100000
Total energy: -533.948239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.948239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.162834 (E_RNA)
where:
Base-Base interactions energy: -384.332
where: short stacking energy: -150.704
Base-Backbone interact. energy: 0.176
local terms energy: -150.006632
where:
bonds (distance) C4'-P energy: -24.527
bonds (distance) P-C4' energy: -26.429
flat angles C4'-P-C4' energy: -33.028
flat angles P-C4'-P energy: -23.196
tors. eta vs tors. theta energy: -42.826
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 256
Temperature: 1.150000
Total energy: -533.765205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.765205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.492666 (E_RNA)
where:
Base-Base interactions energy: -378.473
where: short stacking energy: -150.975
Base-Backbone interact. energy: -0.042
local terms energy: -155.977761
where:
bonds (distance) C4'-P energy: -26.897
bonds (distance) P-C4' energy: -28.753
flat angles C4'-P-C4' energy: -30.471
flat angles P-C4'-P energy: -20.069
tors. eta vs tors. theta energy: -49.788
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: 7, replica: 4
=====================================
Write number: 256
Temperature: 1.200000
Total energy: -513.432003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.432003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.501325 (E_RNA)
where:
Base-Base interactions energy: -374.405
where: short stacking energy: -148.253
Base-Backbone interact. energy: -0.016
local terms energy: -139.080770
where:
bonds (distance) C4'-P energy: -25.056
bonds (distance) P-C4' energy: -15.227
flat angles C4'-P-C4' energy: -33.390
flat angles P-C4'-P energy: -19.337
tors. eta vs tors. theta energy: -46.071
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 256
Temperature: 1.250000
Total energy: -505.098334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.098334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.455979 (E_RNA)
where:
Base-Base interactions energy: -360.844
where: short stacking energy: -140.284
Base-Backbone interact. energy: 0.130
local terms energy: -144.742049
where:
bonds (distance) C4'-P energy: -27.457
bonds (distance) P-C4' energy: -22.606
flat angles C4'-P-C4' energy: -27.864
flat angles P-C4'-P energy: -23.998
tors. eta vs tors. theta energy: -42.817
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 256
Temperature: 1.300000
Total energy: -479.597300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.597300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.114928 (E_RNA)
where:
Base-Base interactions energy: -357.796
where: short stacking energy: -142.645
Base-Backbone interact. energy: -0.061
local terms energy: -122.258668
where:
bonds (distance) C4'-P energy: -19.142
bonds (distance) P-C4' energy: -23.415
flat angles C4'-P-C4' energy: -20.450
flat angles P-C4'-P energy: -18.081
tors. eta vs tors. theta energy: -41.171
Dist. restrs. and SS energy: 0.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 256
Temperature: 1.350000
Total energy: -483.874564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.874564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.273725 (E_RNA)
where:
Base-Base interactions energy: -357.528
where: short stacking energy: -136.139
Base-Backbone interact. energy: -0.294
local terms energy: -129.451040
where:
bonds (distance) C4'-P energy: -26.590
bonds (distance) P-C4' energy: -23.476
flat angles C4'-P-C4' energy: -22.569
flat angles P-C4'-P energy: -17.408
tors. eta vs tors. theta energy: -39.408
Dist. restrs. and SS energy: 3.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 257
Temperature: 0.900000
Total energy: -567.343672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.343672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.837815 (E_RNA)
where:
Base-Base interactions energy: -403.223
where: short stacking energy: -160.346
Base-Backbone interact. energy: -0.000
local terms energy: -164.613882
where:
bonds (distance) C4'-P energy: -25.906
bonds (distance) P-C4' energy: -30.916
flat angles C4'-P-C4' energy: -29.311
flat angles P-C4'-P energy: -28.085
tors. eta vs tors. theta energy: -50.396
Dist. restrs. and SS energy: 0.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 257
Temperature: 0.950000
Total energy: -563.165807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.165807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.444070 (E_RNA)
where:
Base-Base interactions energy: -399.570
where: short stacking energy: -161.019
Base-Backbone interact. energy: -0.002
local terms energy: -163.872752
where:
bonds (distance) C4'-P energy: -30.151
bonds (distance) P-C4' energy: -23.308
flat angles C4'-P-C4' energy: -34.982
flat angles P-C4'-P energy: -25.411
tors. eta vs tors. theta energy: -50.021
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 257
Temperature: 1.000000
Total energy: -552.259753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.259753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.740585 (E_RNA)
where:
Base-Base interactions energy: -390.611
where: short stacking energy: -157.827
Base-Backbone interact. energy: -0.104
local terms energy: -162.025387
where:
bonds (distance) C4'-P energy: -31.504
bonds (distance) P-C4' energy: -32.289
flat angles C4'-P-C4' energy: -27.493
flat angles P-C4'-P energy: -23.255
tors. eta vs tors. theta energy: -47.484
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: 4, replica: 1
=====================================
Write number: 257
Temperature: 1.050000
Total energy: -543.568439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.568439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.823715 (E_RNA)
where:
Base-Base interactions energy: -391.017
where: short stacking energy: -155.361
Base-Backbone interact. energy: -0.001
local terms energy: -154.151057
where:
bonds (distance) C4'-P energy: -23.494
bonds (distance) P-C4' energy: -28.757
flat angles C4'-P-C4' energy: -27.599
flat angles P-C4'-P energy: -24.897
tors. eta vs tors. theta energy: -49.404
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.345 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 257
Temperature: 1.100000
Total energy: -536.033152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.033152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.129759 (E_RNA)
where:
Base-Base interactions energy: -386.915
where: short stacking energy: -148.003
Base-Backbone interact. energy: -0.061
local terms energy: -149.153187
where:
bonds (distance) C4'-P energy: -25.172
bonds (distance) P-C4' energy: -25.359
flat angles C4'-P-C4' energy: -31.534
flat angles P-C4'-P energy: -21.717
tors. eta vs tors. theta energy: -45.371
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 257
Temperature: 1.150000
Total energy: -524.794266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.794266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.824700 (E_RNA)
where:
Base-Base interactions energy: -380.895
where: short stacking energy: -148.872
Base-Backbone interact. energy: -0.009
local terms energy: -143.921066
where:
bonds (distance) C4'-P energy: -27.507
bonds (distance) P-C4' energy: -21.195
flat angles C4'-P-C4' energy: -30.325
flat angles P-C4'-P energy: -18.436
tors. eta vs tors. theta energy: -46.459
Dist. restrs. and SS energy: 0.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 257
Temperature: 1.200000
Total energy: -521.026601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.026601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.028163 (E_RNA)
where:
Base-Base interactions energy: -372.969
where: short stacking energy: -147.826
Base-Backbone interact. energy: -0.003
local terms energy: -149.056470
where:
bonds (distance) C4'-P energy: -27.239
bonds (distance) P-C4' energy: -29.477
flat angles C4'-P-C4' energy: -30.152
flat angles P-C4'-P energy: -17.253
tors. eta vs tors. theta energy: -44.936
Dist. restrs. and SS energy: 1.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 257
Temperature: 1.250000
Total energy: -515.348644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.348644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.470055 (E_RNA)
where:
Base-Base interactions energy: -370.787
where: short stacking energy: -149.144
Base-Backbone interact. energy: -0.001
local terms energy: -144.682069
where:
bonds (distance) C4'-P energy: -23.490
bonds (distance) P-C4' energy: -24.884
flat angles C4'-P-C4' energy: -28.671
flat angles P-C4'-P energy: -19.101
tors. eta vs tors. theta energy: -48.537
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 257
Temperature: 1.300000
Total energy: -497.453296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.453296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.790964 (E_RNA)
where:
Base-Base interactions energy: -355.257
where: short stacking energy: -131.701
Base-Backbone interact. energy: -0.330
local terms energy: -142.204183
where:
bonds (distance) C4'-P energy: -27.808
bonds (distance) P-C4' energy: -31.985
flat angles C4'-P-C4' energy: -22.171
flat angles P-C4'-P energy: -16.004
tors. eta vs tors. theta energy: -44.237
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 257
Temperature: 1.350000
Total energy: -493.028915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.028915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.991155 (E_RNA)
where:
Base-Base interactions energy: -353.044
where: short stacking energy: -130.815
Base-Backbone interact. energy: 0.642
local terms energy: -141.588927
where:
bonds (distance) C4'-P energy: -9.627
bonds (distance) P-C4' energy: -30.018
flat angles C4'-P-C4' energy: -33.985
flat angles P-C4'-P energy: -23.571
tors. eta vs tors. theta energy: -44.387
Dist. restrs. and SS energy: 0.962 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 258
Temperature: 0.900000
Total energy: -569.441368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.441368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.593079 (E_RNA)
where:
Base-Base interactions energy: -404.241
where: short stacking energy: -161.878
Base-Backbone interact. energy: -0.041
local terms energy: -165.310289
where:
bonds (distance) C4'-P energy: -28.221
bonds (distance) P-C4' energy: -29.207
flat angles C4'-P-C4' energy: -33.904
flat angles P-C4'-P energy: -23.630
tors. eta vs tors. theta energy: -50.348
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: 3
=====================================
Write number: 258
Temperature: 0.950000
Total energy: -553.196915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.196915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.258020 (E_RNA)
where:
Base-Base interactions energy: -402.260
where: short stacking energy: -157.452
Base-Backbone interact. energy: -0.002
local terms energy: -150.995346
where:
bonds (distance) C4'-P energy: -27.396
bonds (distance) P-C4' energy: -31.010
flat angles C4'-P-C4' energy: -27.446
flat angles P-C4'-P energy: -18.667
tors. eta vs tors. theta energy: -46.476
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 258
Temperature: 1.000000
Total energy: -541.375220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.375220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.724174 (E_RNA)
where:
Base-Base interactions energy: -391.900
where: short stacking energy: -149.520
Base-Backbone interact. energy: -0.001
local terms energy: -149.982499
where:
bonds (distance) C4'-P energy: -27.873
bonds (distance) P-C4' energy: -22.444
flat angles C4'-P-C4' energy: -30.771
flat angles P-C4'-P energy: -19.136
tors. eta vs tors. theta energy: -49.759
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 258
Temperature: 1.050000
Total energy: -535.101502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.101502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.545274 (E_RNA)
where:
Base-Base interactions energy: -380.478
where: short stacking energy: -149.717
Base-Backbone interact. energy: -0.003
local terms energy: -155.064206
where:
bonds (distance) C4'-P energy: -28.477
bonds (distance) P-C4' energy: -28.609
flat angles C4'-P-C4' energy: -28.350
flat angles P-C4'-P energy: -20.384
tors. eta vs tors. theta energy: -49.244
Dist. restrs. and SS energy: 0.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 258
Temperature: 1.100000
Total energy: -531.677255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.677255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.046147 (E_RNA)
where:
Base-Base interactions energy: -377.654
where: short stacking energy: -145.743
Base-Backbone interact. energy: -0.123
local terms energy: -154.268830
where:
bonds (distance) C4'-P energy: -29.536
bonds (distance) P-C4' energy: -26.405
flat angles C4'-P-C4' energy: -30.516
flat angles P-C4'-P energy: -21.277
tors. eta vs tors. theta energy: -46.534
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 258
Temperature: 1.150000
Total energy: -534.214040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.214040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.490096 (E_RNA)
where:
Base-Base interactions energy: -383.158
where: short stacking energy: -147.212
Base-Backbone interact. energy: -0.024
local terms energy: -151.307575
where:
bonds (distance) C4'-P energy: -23.121
bonds (distance) P-C4' energy: -28.403
flat angles C4'-P-C4' energy: -27.701
flat angles P-C4'-P energy: -25.195
tors. eta vs tors. theta energy: -46.888
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 258
Temperature: 1.200000
Total energy: -515.362881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.362881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.771089 (E_RNA)
where:
Base-Base interactions energy: -377.688
where: short stacking energy: -142.341
Base-Backbone interact. energy: -0.043
local terms energy: -138.040788
where:
bonds (distance) C4'-P energy: -19.443
bonds (distance) P-C4' energy: -18.326
flat angles C4'-P-C4' energy: -30.789
flat angles P-C4'-P energy: -22.584
tors. eta vs tors. theta energy: -46.899
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 258
Temperature: 1.250000
Total energy: -504.766530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.766530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.072145 (E_RNA)
where:
Base-Base interactions energy: -364.793
where: short stacking energy: -140.781
Base-Backbone interact. energy: -0.001
local terms energy: -140.277449
where:
bonds (distance) C4'-P energy: -17.789
bonds (distance) P-C4' energy: -26.077
flat angles C4'-P-C4' energy: -29.075
flat angles P-C4'-P energy: -23.750
tors. eta vs tors. theta energy: -43.586
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 258
Temperature: 1.300000
Total energy: -501.722599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.722599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.420640 (E_RNA)
where:
Base-Base interactions energy: -364.411
where: short stacking energy: -143.671
Base-Backbone interact. energy: -0.014
local terms energy: -137.996206
where:
bonds (distance) C4'-P energy: -26.521
bonds (distance) P-C4' energy: -22.620
flat angles C4'-P-C4' energy: -26.452
flat angles P-C4'-P energy: -16.910
tors. eta vs tors. theta energy: -45.494
Dist. restrs. and SS energy: 0.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 258
Temperature: 1.350000
Total energy: -492.213880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.213880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.611114 (E_RNA)
where:
Base-Base interactions energy: -357.544
where: short stacking energy: -140.838
Base-Backbone interact. energy: -0.123
local terms energy: -134.944083
where:
bonds (distance) C4'-P energy: -23.856
bonds (distance) P-C4' energy: -20.153
flat angles C4'-P-C4' energy: -26.842
flat angles P-C4'-P energy: -20.200
tors. eta vs tors. theta energy: -43.894
Dist. restrs. and SS energy: 0.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 259
Temperature: 0.900000
Total energy: -563.637036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.637036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.854811 (E_RNA)
where:
Base-Base interactions energy: -403.250
where: short stacking energy: -156.952
Base-Backbone interact. energy: -0.011
local terms energy: -160.593552
where:
bonds (distance) C4'-P energy: -26.156
bonds (distance) P-C4' energy: -23.242
flat angles C4'-P-C4' energy: -34.430
flat angles P-C4'-P energy: -26.984
tors. eta vs tors. theta energy: -49.782
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 259
Temperature: 0.950000
Total energy: -563.573723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.573723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.673341 (E_RNA)
where:
Base-Base interactions energy: -397.736
where: short stacking energy: -160.006
Base-Backbone interact. energy: -0.099
local terms energy: -165.837981
where:
bonds (distance) C4'-P energy: -26.036
bonds (distance) P-C4' energy: -24.279
flat angles C4'-P-C4' energy: -36.744
flat angles P-C4'-P energy: -27.622
tors. eta vs tors. theta energy: -51.157
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 259
Temperature: 1.000000
Total energy: -548.771097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.771097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.976081 (E_RNA)
where:
Base-Base interactions energy: -396.833
where: short stacking energy: -156.093
Base-Backbone interact. energy: -0.196
local terms energy: -152.178664
where:
bonds (distance) C4'-P energy: -12.417
bonds (distance) P-C4' energy: -31.024
flat angles C4'-P-C4' energy: -35.054
flat angles P-C4'-P energy: -22.737
tors. eta vs tors. theta energy: -50.946
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 259
Temperature: 1.050000
Total energy: -535.314016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.314016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.929934 (E_RNA)
where:
Base-Base interactions energy: -392.112
where: short stacking energy: -152.953
Base-Backbone interact. energy: -0.004
local terms energy: -143.813218
where:
bonds (distance) C4'-P energy: -24.567
bonds (distance) P-C4' energy: -26.934
flat angles C4'-P-C4' energy: -28.800
flat angles P-C4'-P energy: -15.709
tors. eta vs tors. theta energy: -47.803
Dist. restrs. and SS energy: 0.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 259
Temperature: 1.100000
Total energy: -539.903905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.903905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.656740 (E_RNA)
where:
Base-Base interactions energy: -388.550
where: short stacking energy: -159.120
Base-Backbone interact. energy: -0.383
local terms energy: -151.723027
where:
bonds (distance) C4'-P energy: -25.616
bonds (distance) P-C4' energy: -26.583
flat angles C4'-P-C4' energy: -33.056
flat angles P-C4'-P energy: -16.925
tors. eta vs tors. theta energy: -49.543
Dist. restrs. and SS energy: 0.753 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 259
Temperature: 1.150000
Total energy: -525.448957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.448957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.448957 (E_RNA)
where:
Base-Base interactions energy: -385.717
where: short stacking energy: -151.956
Base-Backbone interact. energy: -0.004
local terms energy: -140.179846
where:
bonds (distance) C4'-P energy: -17.728
bonds (distance) P-C4' energy: -27.152
flat angles C4'-P-C4' energy: -28.897
flat angles P-C4'-P energy: -17.015
tors. eta vs tors. theta energy: -49.387
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 259
Temperature: 1.200000
Total energy: -506.593881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.593881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.896483 (E_RNA)
where:
Base-Base interactions energy: -372.540
where: short stacking energy: -146.920
Base-Backbone interact. energy: -0.325
local terms energy: -134.031859
where:
bonds (distance) C4'-P energy: -22.296
bonds (distance) P-C4' energy: -21.126
flat angles C4'-P-C4' energy: -26.863
flat angles P-C4'-P energy: -20.137
tors. eta vs tors. theta energy: -43.609
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 259
Temperature: 1.250000
Total energy: -510.101243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.101243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.369154 (E_RNA)
where:
Base-Base interactions energy: -371.363
where: short stacking energy: -143.722
Base-Backbone interact. energy: 0.707
local terms energy: -139.713562
where:
bonds (distance) C4'-P energy: -26.489
bonds (distance) P-C4' energy: -18.389
flat angles C4'-P-C4' energy: -29.076
flat angles P-C4'-P energy: -20.403
tors. eta vs tors. theta energy: -45.356
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 259
Temperature: 1.300000
Total energy: -499.707538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.707538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.112753 (E_RNA)
where:
Base-Base interactions energy: -362.764
where: short stacking energy: -134.956
Base-Backbone interact. energy: -0.167
local terms energy: -137.182137
where:
bonds (distance) C4'-P energy: -20.153
bonds (distance) P-C4' energy: -23.570
flat angles C4'-P-C4' energy: -25.778
flat angles P-C4'-P energy: -21.941
tors. eta vs tors. theta energy: -45.739
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 259
Temperature: 1.350000
Total energy: -473.826962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.826962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.470909 (E_RNA)
where:
Base-Base interactions energy: -350.243
where: short stacking energy: -134.267
Base-Backbone interact. energy: -0.020
local terms energy: -124.208589
where:
bonds (distance) C4'-P energy: -23.172
bonds (distance) P-C4' energy: -13.775
flat angles C4'-P-C4' energy: -31.438
flat angles P-C4'-P energy: -11.818
tors. eta vs tors. theta energy: -44.006
Dist. restrs. and SS energy: 0.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 260
Temperature: 0.900000
Total energy: -560.222351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.222351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.466687 (E_RNA)
where:
Base-Base interactions energy: -402.344
where: short stacking energy: -163.674
Base-Backbone interact. energy: -0.001
local terms energy: -158.122496
where:
bonds (distance) C4'-P energy: -27.285
bonds (distance) P-C4' energy: -28.299
flat angles C4'-P-C4' energy: -28.879
flat angles P-C4'-P energy: -23.646
tors. eta vs tors. theta energy: -50.014
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: 1
=====================================
Write number: 260
Temperature: 0.950000
Total energy: -564.745064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.745064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.763630 (E_RNA)
where:
Base-Base interactions energy: -399.910
where: short stacking energy: -160.964
Base-Backbone interact. energy: -0.002
local terms energy: -164.851327
where:
bonds (distance) C4'-P energy: -30.535
bonds (distance) P-C4' energy: -28.458
flat angles C4'-P-C4' energy: -32.435
flat angles P-C4'-P energy: -24.250
tors. eta vs tors. theta energy: -49.173
Dist. restrs. and SS energy: 0.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 260
Temperature: 1.000000
Total energy: -550.491173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.491173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.619760 (E_RNA)
where:
Base-Base interactions energy: -402.170
where: short stacking energy: -161.587
Base-Backbone interact. energy: -0.002
local terms energy: -148.529506
where:
bonds (distance) C4'-P energy: -26.468
bonds (distance) P-C4' energy: -24.454
flat angles C4'-P-C4' energy: -28.529
flat angles P-C4'-P energy: -19.919
tors. eta vs tors. theta energy: -49.160
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 260
Temperature: 1.050000
Total energy: -544.460645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.460645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.744806 (E_RNA)
where:
Base-Base interactions energy: -391.137
where: short stacking energy: -152.183
Base-Backbone interact. energy: -0.011
local terms energy: -153.596229
where:
bonds (distance) C4'-P energy: -28.163
bonds (distance) P-C4' energy: -32.195
flat angles C4'-P-C4' energy: -27.121
flat angles P-C4'-P energy: -20.467
tors. eta vs tors. theta energy: -45.650
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 260
Temperature: 1.100000
Total energy: -540.789715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.789715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.121579 (E_RNA)
where:
Base-Base interactions energy: -382.736
where: short stacking energy: -147.184
Base-Backbone interact. energy: -0.007
local terms energy: -158.378671
where:
bonds (distance) C4'-P energy: -28.016
bonds (distance) P-C4' energy: -26.976
flat angles C4'-P-C4' energy: -30.818
flat angles P-C4'-P energy: -26.970
tors. eta vs tors. theta energy: -45.599
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 260
Temperature: 1.150000
Total energy: -534.924584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.924584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.202355 (E_RNA)
where:
Base-Base interactions energy: -376.334
where: short stacking energy: -153.731
Base-Backbone interact. energy: -0.013
local terms energy: -158.855301
where:
bonds (distance) C4'-P energy: -28.682
bonds (distance) P-C4' energy: -28.974
flat angles C4'-P-C4' energy: -30.890
flat angles P-C4'-P energy: -23.777
tors. eta vs tors. theta energy: -46.531
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 260
Temperature: 1.200000
Total energy: -515.405661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.405661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.507743 (E_RNA)
where:
Base-Base interactions energy: -366.327
where: short stacking energy: -147.415
Base-Backbone interact. energy: -0.419
local terms energy: -148.761652
where:
bonds (distance) C4'-P energy: -22.550
bonds (distance) P-C4' energy: -27.000
flat angles C4'-P-C4' energy: -30.903
flat angles P-C4'-P energy: -23.541
tors. eta vs tors. theta energy: -44.767
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 260
Temperature: 1.250000
Total energy: -505.858235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.858235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.997197 (E_RNA)
where:
Base-Base interactions energy: -369.331
where: short stacking energy: -140.489
Base-Backbone interact. energy: -0.007
local terms energy: -136.658329
where:
bonds (distance) C4'-P energy: -22.220
bonds (distance) P-C4' energy: -22.411
flat angles C4'-P-C4' energy: -27.053
flat angles P-C4'-P energy: -20.417
tors. eta vs tors. theta energy: -44.557
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 260
Temperature: 1.300000
Total energy: -481.803344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.803344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.016187 (E_RNA)
where:
Base-Base interactions energy: -348.199
where: short stacking energy: -129.068
Base-Backbone interact. energy: -0.016
local terms energy: -133.884665
where:
bonds (distance) C4'-P energy: -24.414
bonds (distance) P-C4' energy: -28.239
flat angles C4'-P-C4' energy: -20.133
flat angles P-C4'-P energy: -16.845
tors. eta vs tors. theta energy: -44.255
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 260
Temperature: 1.350000
Total energy: -494.407999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.407999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.669384 (E_RNA)
where:
Base-Base interactions energy: -369.521
where: short stacking energy: -146.155
Base-Backbone interact. energy: -0.002
local terms energy: -125.239297
where:
bonds (distance) C4'-P energy: -23.114
bonds (distance) P-C4' energy: -11.807
flat angles C4'-P-C4' energy: -27.157
flat angles P-C4'-P energy: -16.087
tors. eta vs tors. theta energy: -47.074
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 261
Temperature: 0.900000
Total energy: -568.159491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.159491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.509102 (E_RNA)
where:
Base-Base interactions energy: -409.363
where: short stacking energy: -168.472
Base-Backbone interact. energy: -0.290
local terms energy: -159.724312
where:
bonds (distance) C4'-P energy: -25.772
bonds (distance) P-C4' energy: -27.921
flat angles C4'-P-C4' energy: -32.938
flat angles P-C4'-P energy: -22.842
tors. eta vs tors. theta energy: -50.252
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.868 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 261
Temperature: 0.950000
Total energy: -561.683804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.683804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.098257 (E_RNA)
where:
Base-Base interactions energy: -395.183
where: short stacking energy: -153.517
Base-Backbone interact. energy: -0.566
local terms energy: -167.228697
where:
bonds (distance) C4'-P energy: -27.176
bonds (distance) P-C4' energy: -30.951
flat angles C4'-P-C4' energy: -33.497
flat angles P-C4'-P energy: -26.346
tors. eta vs tors. theta energy: -49.258
Dist. restrs. and SS energy: 0.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.879 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 261
Temperature: 1.000000
Total energy: -548.472660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.472660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.624100 (E_RNA)
where:
Base-Base interactions energy: -396.550
where: short stacking energy: -160.220
Base-Backbone interact. energy: -0.008
local terms energy: -152.066819
where:
bonds (distance) C4'-P energy: -24.584
bonds (distance) P-C4' energy: -24.015
flat angles C4'-P-C4' energy: -30.011
flat angles P-C4'-P energy: -23.068
tors. eta vs tors. theta energy: -50.390
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: 4, replica: 7
=====================================
Write number: 261
Temperature: 1.050000
Total energy: -538.841126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.841126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.402134 (E_RNA)
where:
Base-Base interactions energy: -382.241
where: short stacking energy: -155.954
Base-Backbone interact. energy: -0.003
local terms energy: -157.158079
where:
bonds (distance) C4'-P energy: -22.768
bonds (distance) P-C4' energy: -32.630
flat angles C4'-P-C4' energy: -31.452
flat angles P-C4'-P energy: -21.514
tors. eta vs tors. theta energy: -48.793
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: 5, replica: 2
=====================================
Write number: 261
Temperature: 1.100000
Total energy: -524.763570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.763570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.057650 (E_RNA)
where:
Base-Base interactions energy: -381.130
where: short stacking energy: -144.755
Base-Backbone interact. energy: -0.158
local terms energy: -143.769197
where:
bonds (distance) C4'-P energy: -20.963
bonds (distance) P-C4' energy: -27.706
flat angles C4'-P-C4' energy: -26.480
flat angles P-C4'-P energy: -22.491
tors. eta vs tors. theta energy: -46.130
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 261
Temperature: 1.150000
Total energy: -535.014067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.014067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.211060 (E_RNA)
where:
Base-Base interactions energy: -390.817
where: short stacking energy: -156.156
Base-Backbone interact. energy: -0.001
local terms energy: -144.393139
where:
bonds (distance) C4'-P energy: -15.711
bonds (distance) P-C4' energy: -26.130
flat angles C4'-P-C4' energy: -35.454
flat angles P-C4'-P energy: -20.628
tors. eta vs tors. theta energy: -46.470
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 261
Temperature: 1.200000
Total energy: -502.538659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.538659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.711855 (E_RNA)
where:
Base-Base interactions energy: -365.603
where: short stacking energy: -140.464
Base-Backbone interact. energy: -0.022
local terms energy: -138.147504
where:
bonds (distance) C4'-P energy: -20.324
bonds (distance) P-C4' energy: -25.845
flat angles C4'-P-C4' energy: -28.162
flat angles P-C4'-P energy: -19.421
tors. eta vs tors. theta energy: -44.395
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.061 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 261
Temperature: 1.250000
Total energy: -506.867658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.867658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.182738 (E_RNA)
where:
Base-Base interactions energy: -370.576
where: short stacking energy: -142.045
Base-Backbone interact. energy: -0.127
local terms energy: -136.480185
where:
bonds (distance) C4'-P energy: -22.142
bonds (distance) P-C4' energy: -22.900
flat angles C4'-P-C4' energy: -28.351
flat angles P-C4'-P energy: -20.815
tors. eta vs tors. theta energy: -42.273
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 261
Temperature: 1.300000
Total energy: -490.232571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.232571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.875704 (E_RNA)
where:
Base-Base interactions energy: -350.515
where: short stacking energy: -136.671
Base-Backbone interact. energy: -0.325
local terms energy: -140.948426
where:
bonds (distance) C4'-P energy: -25.565
bonds (distance) P-C4' energy: -24.827
flat angles C4'-P-C4' energy: -26.930
flat angles P-C4'-P energy: -20.859
tors. eta vs tors. theta energy: -42.767
Dist. restrs. and SS energy: 0.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.912 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 261
Temperature: 1.350000
Total energy: -492.503178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.503178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.025406 (E_RNA)
where:
Base-Base interactions energy: -367.283
where: short stacking energy: -142.403
Base-Backbone interact. energy: -0.009
local terms energy: -125.732724
where:
bonds (distance) C4'-P energy: -14.431
bonds (distance) P-C4' energy: -16.934
flat angles C4'-P-C4' energy: -25.708
flat angles P-C4'-P energy: -24.295
tors. eta vs tors. theta energy: -44.366
Dist. restrs. and SS energy: 0.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 262
Temperature: 0.900000
Total energy: -569.925315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.925315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.356774 (E_RNA)
where:
Base-Base interactions energy: -402.766
where: short stacking energy: -159.759
Base-Backbone interact. energy: -0.043
local terms energy: -168.847150
where:
bonds (distance) C4'-P energy: -32.823
bonds (distance) P-C4' energy: -27.326
flat angles C4'-P-C4' energy: -30.661
flat angles P-C4'-P energy: -24.949
tors. eta vs tors. theta energy: -53.087
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.299 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 262
Temperature: 0.950000
Total energy: -565.878846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.878846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.237796 (E_RNA)
where:
Base-Base interactions energy: -401.986
where: short stacking energy: -160.582
Base-Backbone interact. energy: -0.001
local terms energy: -164.250646
where:
bonds (distance) C4'-P energy: -26.987
bonds (distance) P-C4' energy: -33.619
flat angles C4'-P-C4' energy: -33.212
flat angles P-C4'-P energy: -24.947
tors. eta vs tors. theta energy: -45.485
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 262
Temperature: 1.000000
Total energy: -549.277742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.277742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.460510 (E_RNA)
where:
Base-Base interactions energy: -389.054
where: short stacking energy: -155.251
Base-Backbone interact. energy: -0.001
local terms energy: -160.405193
where:
bonds (distance) C4'-P energy: -28.116
bonds (distance) P-C4' energy: -28.302
flat angles C4'-P-C4' energy: -33.243
flat angles P-C4'-P energy: -24.642
tors. eta vs tors. theta energy: -46.103
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 262
Temperature: 1.050000
Total energy: -543.341325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.341325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.707195 (E_RNA)
where:
Base-Base interactions energy: -395.061
where: short stacking energy: -153.204
Base-Backbone interact. energy: -0.001
local terms energy: -148.645200
where:
bonds (distance) C4'-P energy: -26.319
bonds (distance) P-C4' energy: -27.967
flat angles C4'-P-C4' energy: -28.135
flat angles P-C4'-P energy: -20.191
tors. eta vs tors. theta energy: -46.034
Dist. restrs. and SS energy: 0.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 262
Temperature: 1.100000
Total energy: -533.815668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.815668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.898027 (E_RNA)
where:
Base-Base interactions energy: -384.761
where: short stacking energy: -145.809
Base-Backbone interact. energy: -0.151
local terms energy: -149.101729
where:
bonds (distance) C4'-P energy: -23.544
bonds (distance) P-C4' energy: -27.658
flat angles C4'-P-C4' energy: -27.373
flat angles P-C4'-P energy: -23.872
tors. eta vs tors. theta energy: -46.654
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 262
Temperature: 1.150000
Total energy: -524.617051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.617051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.868631 (E_RNA)
where:
Base-Base interactions energy: -376.170
where: short stacking energy: -152.562
Base-Backbone interact. energy: -0.086
local terms energy: -148.611980
where:
bonds (distance) C4'-P energy: -24.815
bonds (distance) P-C4' energy: -25.592
flat angles C4'-P-C4' energy: -29.685
flat angles P-C4'-P energy: -22.532
tors. eta vs tors. theta energy: -45.987
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 262
Temperature: 1.200000
Total energy: -510.325233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.325233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.451741 (E_RNA)
where:
Base-Base interactions energy: -370.382
where: short stacking energy: -141.128
Base-Backbone interact. energy: -0.034
local terms energy: -140.036125
where:
bonds (distance) C4'-P energy: -24.171
bonds (distance) P-C4' energy: -19.963
flat angles C4'-P-C4' energy: -27.774
flat angles P-C4'-P energy: -23.348
tors. eta vs tors. theta energy: -44.780
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: 8, replica: 6
=====================================
Write number: 262
Temperature: 1.250000
Total energy: -505.595516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.595516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.759478 (E_RNA)
where:
Base-Base interactions energy: -368.234
where: short stacking energy: -138.445
Base-Backbone interact. energy: -0.160
local terms energy: -137.365637
where:
bonds (distance) C4'-P energy: -24.190
bonds (distance) P-C4' energy: -23.612
flat angles C4'-P-C4' energy: -27.960
flat angles P-C4'-P energy: -15.498
tors. eta vs tors. theta energy: -46.105
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 262
Temperature: 1.300000
Total energy: -483.354409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.354409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.856117 (E_RNA)
where:
Base-Base interactions energy: -353.825
where: short stacking energy: -134.628
Base-Backbone interact. energy: -0.591
local terms energy: -129.440529
where:
bonds (distance) C4'-P energy: -22.272
bonds (distance) P-C4' energy: -24.737
flat angles C4'-P-C4' energy: -21.737
flat angles P-C4'-P energy: -15.296
tors. eta vs tors. theta energy: -45.399
Dist. restrs. and SS energy: 0.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 262
Temperature: 1.350000
Total energy: -495.465525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.465525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.675810 (E_RNA)
where:
Base-Base interactions energy: -362.743
where: short stacking energy: -129.564
Base-Backbone interact. energy: -0.047
local terms energy: -134.303928
where:
bonds (distance) C4'-P energy: -24.064
bonds (distance) P-C4' energy: -15.970
flat angles C4'-P-C4' energy: -28.115
flat angles P-C4'-P energy: -23.963
tors. eta vs tors. theta energy: -42.191
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.419 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 263
Temperature: 0.900000
Total energy: -564.920859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.920859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.070355 (E_RNA)
where:
Base-Base interactions energy: -407.001
where: short stacking energy: -163.665
Base-Backbone interact. energy: -0.002
local terms energy: -161.588391
where:
bonds (distance) C4'-P energy: -31.828
bonds (distance) P-C4' energy: -26.496
flat angles C4'-P-C4' energy: -30.375
flat angles P-C4'-P energy: -23.179
tors. eta vs tors. theta energy: -49.711
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.521 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 263
Temperature: 0.950000
Total energy: -558.319100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.319100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.480055 (E_RNA)
where:
Base-Base interactions energy: -396.293
where: short stacking energy: -159.043
Base-Backbone interact. energy: -0.003
local terms energy: -162.183457
where:
bonds (distance) C4'-P energy: -28.250
bonds (distance) P-C4' energy: -29.043
flat angles C4'-P-C4' energy: -30.852
flat angles P-C4'-P energy: -27.249
tors. eta vs tors. theta energy: -46.790
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 263
Temperature: 1.000000
Total energy: -551.242812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.242812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.440751 (E_RNA)
where:
Base-Base interactions energy: -390.631
where: short stacking energy: -157.046
Base-Backbone interact. energy: -0.599
local terms energy: -160.210834
where:
bonds (distance) C4'-P energy: -30.278
bonds (distance) P-C4' energy: -28.149
flat angles C4'-P-C4' energy: -29.636
flat angles P-C4'-P energy: -21.754
tors. eta vs tors. theta energy: -50.395
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 263
Temperature: 1.050000
Total energy: -549.607041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.607041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.986515 (E_RNA)
where:
Base-Base interactions energy: -392.283
where: short stacking energy: -149.613
Base-Backbone interact. energy: -0.006
local terms energy: -157.697073
where:
bonds (distance) C4'-P energy: -29.414
bonds (distance) P-C4' energy: -31.936
flat angles C4'-P-C4' energy: -28.995
flat angles P-C4'-P energy: -20.997
tors. eta vs tors. theta energy: -46.356
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 263
Temperature: 1.100000
Total energy: -534.747766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.747766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.239113 (E_RNA)
where:
Base-Base interactions energy: -375.295
where: short stacking energy: -149.326
Base-Backbone interact. energy: -0.001
local terms energy: -160.538523
where:
bonds (distance) C4'-P energy: -27.258
bonds (distance) P-C4' energy: -30.573
flat angles C4'-P-C4' energy: -33.674
flat angles P-C4'-P energy: -23.495
tors. eta vs tors. theta energy: -45.538
Dist. restrs. and SS energy: 0.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.595 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 263
Temperature: 1.150000
Total energy: -528.487413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.487413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.695966 (E_RNA)
where:
Base-Base interactions energy: -379.616
where: short stacking energy: -144.475
Base-Backbone interact. energy: -0.640
local terms energy: -148.440487
where:
bonds (distance) C4'-P energy: -18.329
bonds (distance) P-C4' energy: -31.734
flat angles C4'-P-C4' energy: -25.056
flat angles P-C4'-P energy: -27.889
tors. eta vs tors. theta energy: -45.433
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 263
Temperature: 1.200000
Total energy: -507.146683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.146683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.340747 (E_RNA)
where:
Base-Base interactions energy: -367.520
where: short stacking energy: -137.037
Base-Backbone interact. energy: -0.001
local terms energy: -139.819881
where:
bonds (distance) C4'-P energy: -21.110
bonds (distance) P-C4' energy: -27.590
flat angles C4'-P-C4' energy: -24.623
flat angles P-C4'-P energy: -20.857
tors. eta vs tors. theta energy: -45.638
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 263
Temperature: 1.250000
Total energy: -512.516291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.516291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.984464 (E_RNA)
where:
Base-Base interactions energy: -372.564
where: short stacking energy: -137.393
Base-Backbone interact. energy: -0.522
local terms energy: -141.928390
where:
bonds (distance) C4'-P energy: -25.068
bonds (distance) P-C4' energy: -19.177
flat angles C4'-P-C4' energy: -27.875
flat angles P-C4'-P energy: -22.788
tors. eta vs tors. theta energy: -47.020
Dist. restrs. and SS energy: 0.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.030 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 263
Temperature: 1.300000
Total energy: -482.879039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.879039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.141080 (E_RNA)
where:
Base-Base interactions energy: -351.994
where: short stacking energy: -131.871
Base-Backbone interact. energy: -0.112
local terms energy: -131.034567
where:
bonds (distance) C4'-P energy: -21.694
bonds (distance) P-C4' energy: -25.477
flat angles C4'-P-C4' energy: -24.358
flat angles P-C4'-P energy: -16.843
tors. eta vs tors. theta energy: -42.662
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 263
Temperature: 1.350000
Total energy: -504.374448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.374448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.196263 (E_RNA)
where:
Base-Base interactions energy: -361.798
where: short stacking energy: -147.789
Base-Backbone interact. energy: -0.011
local terms energy: -143.387327
where:
bonds (distance) C4'-P energy: -22.956
bonds (distance) P-C4' energy: -22.902
flat angles C4'-P-C4' energy: -30.709
flat angles P-C4'-P energy: -22.818
tors. eta vs tors. theta energy: -44.003
Dist. restrs. and SS energy: 0.822 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 264
Temperature: 0.900000
Total energy: -564.502068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.502068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.982427 (E_RNA)
where:
Base-Base interactions energy: -397.902
where: short stacking energy: -153.473
Base-Backbone interact. energy: -0.003
local terms energy: -167.077554
where:
bonds (distance) C4'-P energy: -29.728
bonds (distance) P-C4' energy: -27.067
flat angles C4'-P-C4' energy: -34.226
flat angles P-C4'-P energy: -25.616
tors. eta vs tors. theta energy: -50.440
Dist. restrs. and SS energy: 0.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 264
Temperature: 0.950000
Total energy: -565.192977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.192977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.288743 (E_RNA)
where:
Base-Base interactions energy: -402.783
where: short stacking energy: -160.570
Base-Backbone interact. energy: -0.001
local terms energy: -162.505234
where:
bonds (distance) C4'-P energy: -26.012
bonds (distance) P-C4' energy: -29.388
flat angles C4'-P-C4' energy: -32.968
flat angles P-C4'-P energy: -25.067
tors. eta vs tors. theta energy: -49.070
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 264
Temperature: 1.000000
Total energy: -547.657066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.657066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.789337 (E_RNA)
where:
Base-Base interactions energy: -403.073
where: short stacking energy: -162.094
Base-Backbone interact. energy: -0.017
local terms energy: -146.998441
where:
bonds (distance) C4'-P energy: -22.269
bonds (distance) P-C4' energy: -24.959
flat angles C4'-P-C4' energy: -30.230
flat angles P-C4'-P energy: -21.251
tors. eta vs tors. theta energy: -48.289
Dist. restrs. and SS energy: 0.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.299 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 264
Temperature: 1.050000
Total energy: -546.305635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.305635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.650446 (E_RNA)
where:
Base-Base interactions energy: -392.495
where: short stacking energy: -155.666
Base-Backbone interact. energy: -0.076
local terms energy: -154.079790
where:
bonds (distance) C4'-P energy: -26.571
bonds (distance) P-C4' energy: -22.035
flat angles C4'-P-C4' energy: -31.396
flat angles P-C4'-P energy: -23.001
tors. eta vs tors. theta energy: -51.077
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 264
Temperature: 1.100000
Total energy: -523.271736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.271736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.636326 (E_RNA)
where:
Base-Base interactions energy: -383.738
where: short stacking energy: -153.815
Base-Backbone interact. energy: -0.001
local terms energy: -139.897145
where:
bonds (distance) C4'-P energy: -15.789
bonds (distance) P-C4' energy: -22.806
flat angles C4'-P-C4' energy: -30.127
flat angles P-C4'-P energy: -23.094
tors. eta vs tors. theta energy: -48.080
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 264
Temperature: 1.150000
Total energy: -535.013925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.013925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.319035 (E_RNA)
where:
Base-Base interactions energy: -378.181
where: short stacking energy: -149.661
Base-Backbone interact. energy: -0.281
local terms energy: -157.775144
where:
bonds (distance) C4'-P energy: -22.964
bonds (distance) P-C4' energy: -29.410
flat angles C4'-P-C4' energy: -32.761
flat angles P-C4'-P energy: -25.212
tors. eta vs tors. theta energy: -47.428
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.918 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 264
Temperature: 1.200000
Total energy: -528.574380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.574380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.906074 (E_RNA)
where:
Base-Base interactions energy: -382.392
where: short stacking energy: -147.597
Base-Backbone interact. energy: -0.003
local terms energy: -146.511086
where:
bonds (distance) C4'-P energy: -27.522
bonds (distance) P-C4' energy: -22.571
flat angles C4'-P-C4' energy: -32.016
flat angles P-C4'-P energy: -20.849
tors. eta vs tors. theta energy: -43.553
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 264
Temperature: 1.250000
Total energy: -508.022209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.022209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.741466 (E_RNA)
where:
Base-Base interactions energy: -366.660
where: short stacking energy: -142.843
Base-Backbone interact. energy: -0.223
local terms energy: -141.858579
where:
bonds (distance) C4'-P energy: -21.131
bonds (distance) P-C4' energy: -26.592
flat angles C4'-P-C4' energy: -26.661
flat angles P-C4'-P energy: -22.885
tors. eta vs tors. theta energy: -44.590
Dist. restrs. and SS energy: 0.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 264
Temperature: 1.300000
Total energy: -485.340858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.340858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.099915 (E_RNA)
where:
Base-Base interactions energy: -348.303
where: short stacking energy: -137.639
Base-Backbone interact. energy: -0.191
local terms energy: -137.606648
where:
bonds (distance) C4'-P energy: -26.282
bonds (distance) P-C4' energy: -28.408
flat angles C4'-P-C4' energy: -25.674
flat angles P-C4'-P energy: -15.262
tors. eta vs tors. theta energy: -41.980
Dist. restrs. and SS energy: 0.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 264
Temperature: 1.350000
Total energy: -492.022229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.022229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.862454 (E_RNA)
where:
Base-Base interactions energy: -356.040
where: short stacking energy: -135.820
Base-Backbone interact. energy: -0.117
local terms energy: -136.705495
where:
bonds (distance) C4'-P energy: -22.065
bonds (distance) P-C4' energy: -27.116
flat angles C4'-P-C4' energy: -23.359
flat angles P-C4'-P energy: -19.885
tors. eta vs tors. theta energy: -44.281
Dist. restrs. and SS energy: 0.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 265
Temperature: 0.900000
Total energy: -563.627128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.627128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.938013 (E_RNA)
where:
Base-Base interactions energy: -399.893
where: short stacking energy: -163.534
Base-Backbone interact. energy: -0.000
local terms energy: -164.044650
where:
bonds (distance) C4'-P energy: -32.383
bonds (distance) P-C4' energy: -24.869
flat angles C4'-P-C4' energy: -31.950
flat angles P-C4'-P energy: -24.372
tors. eta vs tors. theta energy: -50.471
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 265
Temperature: 0.950000
Total energy: -548.412589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.412589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.827176 (E_RNA)
where:
Base-Base interactions energy: -394.045
where: short stacking energy: -158.851
Base-Backbone interact. energy: -0.003
local terms energy: -154.778418
where:
bonds (distance) C4'-P energy: -20.082
bonds (distance) P-C4' energy: -31.807
flat angles C4'-P-C4' energy: -32.722
flat angles P-C4'-P energy: -22.531
tors. eta vs tors. theta energy: -47.636
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 265
Temperature: 1.000000
Total energy: -560.143545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.143545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.321261 (E_RNA)
where:
Base-Base interactions energy: -395.690
where: short stacking energy: -154.604
Base-Backbone interact. energy: -0.246
local terms energy: -165.298604
where:
bonds (distance) C4'-P energy: -31.976
bonds (distance) P-C4' energy: -25.618
flat angles C4'-P-C4' energy: -35.773
flat angles P-C4'-P energy: -24.136
tors. eta vs tors. theta energy: -47.796
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.913 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 265
Temperature: 1.050000
Total energy: -540.151782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.151782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.372126 (E_RNA)
where:
Base-Base interactions energy: -391.216
where: short stacking energy: -150.383
Base-Backbone interact. energy: -0.010
local terms energy: -149.146620
where:
bonds (distance) C4'-P energy: -24.071
bonds (distance) P-C4' energy: -25.868
flat angles C4'-P-C4' energy: -30.625
flat angles P-C4'-P energy: -24.840
tors. eta vs tors. theta energy: -43.742
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 265
Temperature: 1.100000
Total energy: -536.304074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.304074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.555770 (E_RNA)
where:
Base-Base interactions energy: -384.487
where: short stacking energy: -151.572
Base-Backbone interact. energy: -0.012
local terms energy: -153.078952
where:
bonds (distance) C4'-P energy: -24.950
bonds (distance) P-C4' energy: -26.531
flat angles C4'-P-C4' energy: -31.789
flat angles P-C4'-P energy: -22.738
tors. eta vs tors. theta energy: -47.069
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.022 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 265
Temperature: 1.150000
Total energy: -516.340039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.340039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.779319 (E_RNA)
where:
Base-Base interactions energy: -366.419
where: short stacking energy: -144.356
Base-Backbone interact. energy: -0.229
local terms energy: -150.131418
where:
bonds (distance) C4'-P energy: -23.307
bonds (distance) P-C4' energy: -30.059
flat angles C4'-P-C4' energy: -28.616
flat angles P-C4'-P energy: -21.411
tors. eta vs tors. theta energy: -46.738
Dist. restrs. and SS energy: 0.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 265
Temperature: 1.200000
Total energy: -529.174446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.174446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.336931 (E_RNA)
where:
Base-Base interactions energy: -384.509
where: short stacking energy: -144.983
Base-Backbone interact. energy: -0.010
local terms energy: -145.704274
where:
bonds (distance) C4'-P energy: -26.359
bonds (distance) P-C4' energy: -20.778
flat angles C4'-P-C4' energy: -28.419
flat angles P-C4'-P energy: -22.801
tors. eta vs tors. theta energy: -47.348
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.887 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 265
Temperature: 1.250000
Total energy: -514.436351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.436351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.676856 (E_RNA)
where:
Base-Base interactions energy: -370.371
where: short stacking energy: -139.500
Base-Backbone interact. energy: -0.015
local terms energy: -144.290969
where:
bonds (distance) C4'-P energy: -27.872
bonds (distance) P-C4' energy: -25.413
flat angles C4'-P-C4' energy: -26.886
flat angles P-C4'-P energy: -17.057
tors. eta vs tors. theta energy: -47.064
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 265
Temperature: 1.300000
Total energy: -506.721863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.721863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.210367 (E_RNA)
where:
Base-Base interactions energy: -375.886
where: short stacking energy: -146.144
Base-Backbone interact. energy: -0.585
local terms energy: -130.739602
where:
bonds (distance) C4'-P energy: -22.267
bonds (distance) P-C4' energy: -18.271
flat angles C4'-P-C4' energy: -25.128
flat angles P-C4'-P energy: -17.955
tors. eta vs tors. theta energy: -47.119
Dist. restrs. and SS energy: 0.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 265
Temperature: 1.350000
Total energy: -505.058008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.058008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.011177 (E_RNA)
where:
Base-Base interactions energy: -356.922
where: short stacking energy: -138.552
Base-Backbone interact. energy: -0.599
local terms energy: -148.490689
where:
bonds (distance) C4'-P energy: -21.142
bonds (distance) P-C4' energy: -25.537
flat angles C4'-P-C4' energy: -30.320
flat angles P-C4'-P energy: -23.153
tors. eta vs tors. theta energy: -48.340
Dist. restrs. and SS energy: 0.953 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 266
Temperature: 0.900000
Total energy: -560.428138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.428138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.725911 (E_RNA)
where:
Base-Base interactions energy: -397.434
where: short stacking energy: -161.146
Base-Backbone interact. energy: -0.577
local terms energy: -166.305258
where:
bonds (distance) C4'-P energy: -26.302
bonds (distance) P-C4' energy: -30.479
flat angles C4'-P-C4' energy: -32.533
flat angles P-C4'-P energy: -27.807
tors. eta vs tors. theta energy: -49.184
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.590 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 266
Temperature: 0.950000
Total energy: -570.959734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.959734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.044668 (E_RNA)
where:
Base-Base interactions energy: -411.992
where: short stacking energy: -165.974
Base-Backbone interact. energy: -0.002
local terms energy: -159.050152
where:
bonds (distance) C4'-P energy: -29.921
bonds (distance) P-C4' energy: -19.343
flat angles C4'-P-C4' energy: -35.073
flat angles P-C4'-P energy: -26.059
tors. eta vs tors. theta energy: -48.654
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: 3, replica: 7
=====================================
Write number: 266
Temperature: 1.000000
Total energy: -550.786126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.786126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.102592 (E_RNA)
where:
Base-Base interactions energy: -391.382
where: short stacking energy: -148.474
Base-Backbone interact. energy: -0.003
local terms energy: -159.717097
where:
bonds (distance) C4'-P energy: -28.206
bonds (distance) P-C4' energy: -24.673
flat angles C4'-P-C4' energy: -33.989
flat angles P-C4'-P energy: -22.983
tors. eta vs tors. theta energy: -49.865
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 266
Temperature: 1.050000
Total energy: -552.061572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.061572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.688338 (E_RNA)
where:
Base-Base interactions energy: -388.036
where: short stacking energy: -155.171
Base-Backbone interact. energy: -1.051
local terms energy: -163.601712
where:
bonds (distance) C4'-P energy: -29.182
bonds (distance) P-C4' energy: -29.454
flat angles C4'-P-C4' energy: -29.741
flat angles P-C4'-P energy: -24.853
tors. eta vs tors. theta energy: -50.373
Dist. restrs. and SS energy: 0.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 266
Temperature: 1.100000
Total energy: -540.124213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.124213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.408096 (E_RNA)
where:
Base-Base interactions energy: -384.976
where: short stacking energy: -154.996
Base-Backbone interact. energy: -0.003
local terms energy: -155.429017
where:
bonds (distance) C4'-P energy: -25.333
bonds (distance) P-C4' energy: -26.383
flat angles C4'-P-C4' energy: -33.073
flat angles P-C4'-P energy: -23.764
tors. eta vs tors. theta energy: -46.876
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 266
Temperature: 1.150000
Total energy: -531.204087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.204087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.428210 (E_RNA)
where:
Base-Base interactions energy: -384.955
where: short stacking energy: -149.972
Base-Backbone interact. energy: -0.014
local terms energy: -147.349906
where:
bonds (distance) C4'-P energy: -22.460
bonds (distance) P-C4' energy: -21.456
flat angles C4'-P-C4' energy: -31.754
flat angles P-C4'-P energy: -23.837
tors. eta vs tors. theta energy: -47.843
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.891 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 266
Temperature: 1.200000
Total energy: -528.352786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.352786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.513198 (E_RNA)
where:
Base-Base interactions energy: -383.549
where: short stacking energy: -146.811
Base-Backbone interact. energy: -0.038
local terms energy: -144.926305
where:
bonds (distance) C4'-P energy: -34.133
bonds (distance) P-C4' energy: -23.191
flat angles C4'-P-C4' energy: -31.698
flat angles P-C4'-P energy: -9.810
tors. eta vs tors. theta energy: -46.094
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 266
Temperature: 1.250000
Total energy: -518.607522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.607522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.854240 (E_RNA)
where:
Base-Base interactions energy: -377.817
where: short stacking energy: -140.678
Base-Backbone interact. energy: -0.010
local terms energy: -141.026625
where:
bonds (distance) C4'-P energy: -26.418
bonds (distance) P-C4' energy: -23.736
flat angles C4'-P-C4' energy: -21.612
flat angles P-C4'-P energy: -23.528
tors. eta vs tors. theta energy: -45.732
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 266
Temperature: 1.300000
Total energy: -490.181095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.181095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.726311 (E_RNA)
where:
Base-Base interactions energy: -357.906
where: short stacking energy: -134.616
Base-Backbone interact. energy: -0.044
local terms energy: -132.776186
where:
bonds (distance) C4'-P energy: -20.998
bonds (distance) P-C4' energy: -25.793
flat angles C4'-P-C4' energy: -25.885
flat angles P-C4'-P energy: -19.940
tors. eta vs tors. theta energy: -40.160
Dist. restrs. and SS energy: 0.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 266
Temperature: 1.350000
Total energy: -486.830991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.830991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.977087 (E_RNA)
where:
Base-Base interactions energy: -357.217
where: short stacking energy: -141.124
Base-Backbone interact. energy: -0.010
local terms energy: -132.750636
where:
bonds (distance) C4'-P energy: -20.262
bonds (distance) P-C4' energy: -21.998
flat angles C4'-P-C4' energy: -28.423
flat angles P-C4'-P energy: -20.416
tors. eta vs tors. theta energy: -41.652
Dist. restrs. and SS energy: 3.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 267
Temperature: 0.900000
Total energy: -566.094361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.094361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.270275 (E_RNA)
where:
Base-Base interactions energy: -406.746
where: short stacking energy: -160.988
Base-Backbone interact. energy: -0.002
local terms energy: -159.592446
where:
bonds (distance) C4'-P energy: -32.060
bonds (distance) P-C4' energy: -29.283
flat angles C4'-P-C4' energy: -25.051
flat angles P-C4'-P energy: -25.329
tors. eta vs tors. theta energy: -47.870
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 267
Temperature: 0.950000
Total energy: -560.548480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.548480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.588363 (E_RNA)
where:
Base-Base interactions energy: -401.673
where: short stacking energy: -153.438
Base-Backbone interact. energy: -0.000
local terms energy: -158.914711
where:
bonds (distance) C4'-P energy: -26.409
bonds (distance) P-C4' energy: -29.882
flat angles C4'-P-C4' energy: -32.133
flat angles P-C4'-P energy: -23.490
tors. eta vs tors. theta energy: -47.001
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 267
Temperature: 1.000000
Total energy: -549.669587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.669587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.146614 (E_RNA)
where:
Base-Base interactions energy: -385.941
where: short stacking energy: -155.425
Base-Backbone interact. energy: -0.061
local terms energy: -164.144864
where:
bonds (distance) C4'-P energy: -25.529
bonds (distance) P-C4' energy: -31.253
flat angles C4'-P-C4' energy: -32.637
flat angles P-C4'-P energy: -26.881
tors. eta vs tors. theta energy: -47.844
Dist. restrs. and SS energy: 0.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 267
Temperature: 1.050000
Total energy: -540.222648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.222648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.909874 (E_RNA)
where:
Base-Base interactions energy: -392.195
where: short stacking energy: -149.430
Base-Backbone interact. energy: -0.001
local terms energy: -148.714036
where:
bonds (distance) C4'-P energy: -18.356
bonds (distance) P-C4' energy: -28.227
flat angles C4'-P-C4' energy: -31.583
flat angles P-C4'-P energy: -21.647
tors. eta vs tors. theta energy: -48.901
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: 5, replica: 4
=====================================
Write number: 267
Temperature: 1.100000
Total energy: -538.469975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.469975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.021880 (E_RNA)
where:
Base-Base interactions energy: -386.448
where: short stacking energy: -150.239
Base-Backbone interact. energy: -0.001
local terms energy: -152.573497
where:
bonds (distance) C4'-P energy: -22.992
bonds (distance) P-C4' energy: -30.181
flat angles C4'-P-C4' energy: -30.591
flat angles P-C4'-P energy: -20.319
tors. eta vs tors. theta energy: -48.491
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: 6, replica: 8
=====================================
Write number: 267
Temperature: 1.150000
Total energy: -517.950623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.950623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.429385 (E_RNA)
where:
Base-Base interactions energy: -371.769
where: short stacking energy: -139.936
Base-Backbone interact. energy: -0.014
local terms energy: -146.645778
where:
bonds (distance) C4'-P energy: -26.942
bonds (distance) P-C4' energy: -19.553
flat angles C4'-P-C4' energy: -30.954
flat angles P-C4'-P energy: -24.572
tors. eta vs tors. theta energy: -44.624
Dist. restrs. and SS energy: 0.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 267
Temperature: 1.200000
Total energy: -510.417415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.417415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.679841 (E_RNA)
where:
Base-Base interactions energy: -370.385
where: short stacking energy: -147.132
Base-Backbone interact. energy: -0.075
local terms energy: -140.220615
where:
bonds (distance) C4'-P energy: -18.171
bonds (distance) P-C4' energy: -20.109
flat angles C4'-P-C4' energy: -32.540
flat angles P-C4'-P energy: -23.475
tors. eta vs tors. theta energy: -45.925
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 267
Temperature: 1.250000
Total energy: -504.564631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.564631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.095100 (E_RNA)
where:
Base-Base interactions energy: -362.374
where: short stacking energy: -140.964
Base-Backbone interact. energy: -0.002
local terms energy: -142.718932
where:
bonds (distance) C4'-P energy: -25.299
bonds (distance) P-C4' energy: -28.528
flat angles C4'-P-C4' energy: -19.608
flat angles P-C4'-P energy: -21.347
tors. eta vs tors. theta energy: -47.938
Dist. restrs. and SS energy: 0.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 267
Temperature: 1.300000
Total energy: -515.566169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.566169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.821185 (E_RNA)
where:
Base-Base interactions energy: -374.651
where: short stacking energy: -147.083
Base-Backbone interact. energy: -0.001
local terms energy: -141.169110
where:
bonds (distance) C4'-P energy: -25.067
bonds (distance) P-C4' energy: -24.523
flat angles C4'-P-C4' energy: -26.138
flat angles P-C4'-P energy: -20.631
tors. eta vs tors. theta energy: -44.810
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 267
Temperature: 1.350000
Total energy: -480.085930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.085930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.616526 (E_RNA)
where:
Base-Base interactions energy: -362.402
where: short stacking energy: -137.694
Base-Backbone interact. energy: -0.828
local terms energy: -118.428241
where:
bonds (distance) C4'-P energy: -17.663
bonds (distance) P-C4' energy: -12.893
flat angles C4'-P-C4' energy: -24.500
flat angles P-C4'-P energy: -20.769
tors. eta vs tors. theta energy: -42.604
Dist. restrs. and SS energy: 0.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.042 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 268
Temperature: 0.900000
Total energy: -558.433128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.433128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.637855 (E_RNA)
where:
Base-Base interactions energy: -396.972
where: short stacking energy: -152.915
Base-Backbone interact. energy: -0.005
local terms energy: -161.660763
where:
bonds (distance) C4'-P energy: -28.951
bonds (distance) P-C4' energy: -26.419
flat angles C4'-P-C4' energy: -31.922
flat angles P-C4'-P energy: -25.922
tors. eta vs tors. theta energy: -48.447
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 268
Temperature: 0.950000
Total energy: -560.042482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.042482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.189459 (E_RNA)
where:
Base-Base interactions energy: -402.933
where: short stacking energy: -159.495
Base-Backbone interact. energy: -0.000
local terms energy: -157.255978
where:
bonds (distance) C4'-P energy: -26.561
bonds (distance) P-C4' energy: -23.378
flat angles C4'-P-C4' energy: -34.120
flat angles P-C4'-P energy: -23.170
tors. eta vs tors. theta energy: -50.027
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 268
Temperature: 1.000000
Total energy: -555.700757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.700757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.759255 (E_RNA)
where:
Base-Base interactions energy: -391.328
where: short stacking energy: -157.848
Base-Backbone interact. energy: -0.004
local terms energy: -164.427006
where:
bonds (distance) C4'-P energy: -28.981
bonds (distance) P-C4' energy: -25.347
flat angles C4'-P-C4' energy: -32.822
flat angles P-C4'-P energy: -24.509
tors. eta vs tors. theta energy: -52.767
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 268
Temperature: 1.050000
Total energy: -545.013365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.013365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.443720 (E_RNA)
where:
Base-Base interactions energy: -388.490
where: short stacking energy: -155.062
Base-Backbone interact. energy: -0.183
local terms energy: -156.770547
where:
bonds (distance) C4'-P energy: -23.634
bonds (distance) P-C4' energy: -28.376
flat angles C4'-P-C4' energy: -31.113
flat angles P-C4'-P energy: -25.901
tors. eta vs tors. theta energy: -47.747
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 268
Temperature: 1.100000
Total energy: -527.356811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.356811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.855061 (E_RNA)
where:
Base-Base interactions energy: -384.726
where: short stacking energy: -147.318
Base-Backbone interact. energy: -0.016
local terms energy: -143.113579
where:
bonds (distance) C4'-P energy: -30.738
bonds (distance) P-C4' energy: -14.245
flat angles C4'-P-C4' energy: -31.490
flat angles P-C4'-P energy: -21.731
tors. eta vs tors. theta energy: -44.909
Dist. restrs. and SS energy: 0.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 268
Temperature: 1.150000
Total energy: -535.270499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.270499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.610958 (E_RNA)
where:
Base-Base interactions energy: -373.636
where: short stacking energy: -148.305
Base-Backbone interact. energy: -0.213
local terms energy: -161.762297
where:
bonds (distance) C4'-P energy: -31.413
bonds (distance) P-C4' energy: -31.140
flat angles C4'-P-C4' energy: -29.694
flat angles P-C4'-P energy: -24.262
tors. eta vs tors. theta energy: -45.254
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 268
Temperature: 1.200000
Total energy: -514.493150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.493150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.189195 (E_RNA)
where:
Base-Base interactions energy: -365.644
where: short stacking energy: -137.208
Base-Backbone interact. energy: -0.386
local terms energy: -149.159405
where:
bonds (distance) C4'-P energy: -26.053
bonds (distance) P-C4' energy: -27.041
flat angles C4'-P-C4' energy: -27.864
flat angles P-C4'-P energy: -23.503
tors. eta vs tors. theta energy: -44.698
Dist. restrs. and SS energy: 0.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 268
Temperature: 1.250000
Total energy: -498.037675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.037675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.479298 (E_RNA)
where:
Base-Base interactions energy: -357.251
where: short stacking energy: -134.609
Base-Backbone interact. energy: -0.042
local terms energy: -141.186824
where:
bonds (distance) C4'-P energy: -27.986
bonds (distance) P-C4' energy: -27.229
flat angles C4'-P-C4' energy: -23.019
flat angles P-C4'-P energy: -20.369
tors. eta vs tors. theta energy: -42.584
Dist. restrs. and SS energy: 0.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 268
Temperature: 1.300000
Total energy: -495.221395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.221395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.373030 (E_RNA)
where:
Base-Base interactions energy: -358.763
where: short stacking energy: -136.746
Base-Backbone interact. energy: -0.111
local terms energy: -136.499520
where:
bonds (distance) C4'-P energy: -23.015
bonds (distance) P-C4' energy: -24.888
flat angles C4'-P-C4' energy: -25.889
flat angles P-C4'-P energy: -21.444
tors. eta vs tors. theta energy: -41.264
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 268
Temperature: 1.350000
Total energy: -504.589192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.589192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.380935 (E_RNA)
where:
Base-Base interactions energy: -367.090
where: short stacking energy: -139.926
Base-Backbone interact. energy: -0.008
local terms energy: -140.608160
where:
bonds (distance) C4'-P energy: -22.009
bonds (distance) P-C4' energy: -22.583
flat angles C4'-P-C4' energy: -26.205
flat angles P-C4'-P energy: -23.578
tors. eta vs tors. theta energy: -46.233
Dist. restrs. and SS energy: 0.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.325 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 269
Temperature: 0.900000
Total energy: -570.942600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.942600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.164477 (E_RNA)
where:
Base-Base interactions energy: -408.581
where: short stacking energy: -163.904
Base-Backbone interact. energy: -0.009
local terms energy: -163.878873
where:
bonds (distance) C4'-P energy: -32.234
bonds (distance) P-C4' energy: -31.734
flat angles C4'-P-C4' energy: -27.792
flat angles P-C4'-P energy: -20.818
tors. eta vs tors. theta energy: -51.301
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.305 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 269
Temperature: 0.950000
Total energy: -550.299486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.299486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.496883 (E_RNA)
where:
Base-Base interactions energy: -394.459
where: short stacking energy: -154.618
Base-Backbone interact. energy: -0.080
local terms energy: -155.957533
where:
bonds (distance) C4'-P energy: -26.988
bonds (distance) P-C4' energy: -30.919
flat angles C4'-P-C4' energy: -31.650
flat angles P-C4'-P energy: -21.789
tors. eta vs tors. theta energy: -44.612
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 269
Temperature: 1.000000
Total energy: -557.545366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.545366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.795285 (E_RNA)
where:
Base-Base interactions energy: -398.223
where: short stacking energy: -156.772
Base-Backbone interact. energy: -0.000
local terms energy: -159.571996
where:
bonds (distance) C4'-P energy: -25.432
bonds (distance) P-C4' energy: -28.277
flat angles C4'-P-C4' energy: -31.568
flat angles P-C4'-P energy: -22.665
tors. eta vs tors. theta energy: -51.629
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 269
Temperature: 1.050000
Total energy: -523.526514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.526514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.661498 (E_RNA)
where:
Base-Base interactions energy: -363.199
where: short stacking energy: -136.955
Base-Backbone interact. energy: -0.575
local terms energy: -160.662572
where:
bonds (distance) C4'-P energy: -33.814
bonds (distance) P-C4' energy: -26.299
flat angles C4'-P-C4' energy: -32.077
flat angles P-C4'-P energy: -20.866
tors. eta vs tors. theta energy: -47.607
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.775 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 269
Temperature: 1.100000
Total energy: -543.230236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.230236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.383847 (E_RNA)
where:
Base-Base interactions energy: -389.072
where: short stacking energy: -154.691
Base-Backbone interact. energy: -0.001
local terms energy: -154.311533
where:
bonds (distance) C4'-P energy: -25.070
bonds (distance) P-C4' energy: -30.416
flat angles C4'-P-C4' energy: -29.078
flat angles P-C4'-P energy: -23.522
tors. eta vs tors. theta energy: -46.225
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 269
Temperature: 1.150000
Total energy: -521.727052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.727052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.919542 (E_RNA)
where:
Base-Base interactions energy: -380.669
where: short stacking energy: -147.204
Base-Backbone interact. energy: -0.258
local terms energy: -140.992591
where:
bonds (distance) C4'-P energy: -25.370
bonds (distance) P-C4' energy: -23.458
flat angles C4'-P-C4' energy: -23.105
flat angles P-C4'-P energy: -23.155
tors. eta vs tors. theta energy: -45.905
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 269
Temperature: 1.200000
Total energy: -517.754308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.754308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.948507 (E_RNA)
where:
Base-Base interactions energy: -378.946
where: short stacking energy: -144.605
Base-Backbone interact. energy: -0.001
local terms energy: -139.001378
where:
bonds (distance) C4'-P energy: -19.084
bonds (distance) P-C4' energy: -29.964
flat angles C4'-P-C4' energy: -24.018
flat angles P-C4'-P energy: -20.978
tors. eta vs tors. theta energy: -44.956
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 269
Temperature: 1.250000
Total energy: -489.220672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.220672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.865392 (E_RNA)
where:
Base-Base interactions energy: -366.243
where: short stacking energy: -134.043
Base-Backbone interact. energy: -0.051
local terms energy: -124.412476
where:
bonds (distance) C4'-P energy: -24.695
bonds (distance) P-C4' energy: -15.757
flat angles C4'-P-C4' energy: -26.816
flat angles P-C4'-P energy: -14.564
tors. eta vs tors. theta energy: -42.581
Dist. restrs. and SS energy: 0.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.841 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 269
Temperature: 1.300000
Total energy: -503.118800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.118800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.414526 (E_RNA)
where:
Base-Base interactions energy: -362.936
where: short stacking energy: -137.353
Base-Backbone interact. energy: -0.180
local terms energy: -140.299272
where:
bonds (distance) C4'-P energy: -26.996
bonds (distance) P-C4' energy: -25.382
flat angles C4'-P-C4' energy: -23.998
flat angles P-C4'-P energy: -22.382
tors. eta vs tors. theta energy: -41.541
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 269
Temperature: 1.350000
Total energy: -482.571016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.571016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.060632 (E_RNA)
where:
Base-Base interactions energy: -354.824
where: short stacking energy: -146.024
Base-Backbone interact. energy: 1.813
local terms energy: -131.635329
where:
bonds (distance) C4'-P energy: -25.827
bonds (distance) P-C4' energy: -20.544
flat angles C4'-P-C4' energy: -29.266
flat angles P-C4'-P energy: -14.195
tors. eta vs tors. theta energy: -41.804
Dist. restrs. and SS energy: 0.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.587 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 270
Temperature: 0.900000
Total energy: -567.228347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.228347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.460488 (E_RNA)
where:
Base-Base interactions energy: -402.793
where: short stacking energy: -164.701
Base-Backbone interact. energy: -0.045
local terms energy: -164.622938
where:
bonds (distance) C4'-P energy: -27.224
bonds (distance) P-C4' energy: -28.279
flat angles C4'-P-C4' energy: -32.880
flat angles P-C4'-P energy: -24.361
tors. eta vs tors. theta energy: -51.879
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 270
Temperature: 0.950000
Total energy: -556.663942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.663942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.886110 (E_RNA)
where:
Base-Base interactions energy: -391.228
where: short stacking energy: -154.660
Base-Backbone interact. energy: -0.002
local terms energy: -165.656765
where:
bonds (distance) C4'-P energy: -29.122
bonds (distance) P-C4' energy: -30.080
flat angles C4'-P-C4' energy: -30.900
flat angles P-C4'-P energy: -24.494
tors. eta vs tors. theta energy: -51.060
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 270
Temperature: 1.000000
Total energy: -547.844416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.844416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.046855 (E_RNA)
where:
Base-Base interactions energy: -382.274
where: short stacking energy: -149.515
Base-Backbone interact. energy: -0.296
local terms energy: -165.477475
where:
bonds (distance) C4'-P energy: -28.181
bonds (distance) P-C4' energy: -31.059
flat angles C4'-P-C4' energy: -32.308
flat angles P-C4'-P energy: -26.261
tors. eta vs tors. theta energy: -47.668
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 270
Temperature: 1.050000
Total energy: -538.740918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.740918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.909067 (E_RNA)
where:
Base-Base interactions energy: -391.184
where: short stacking energy: -156.014
Base-Backbone interact. energy: -0.006
local terms energy: -148.388418
where:
bonds (distance) C4'-P energy: -24.146
bonds (distance) P-C4' energy: -21.203
flat angles C4'-P-C4' energy: -32.711
flat angles P-C4'-P energy: -21.489
tors. eta vs tors. theta energy: -48.840
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 270
Temperature: 1.100000
Total energy: -539.019552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.019552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.243231 (E_RNA)
where:
Base-Base interactions energy: -388.813
where: short stacking energy: -150.994
Base-Backbone interact. energy: -0.001
local terms energy: -150.429377
where:
bonds (distance) C4'-P energy: -26.960
bonds (distance) P-C4' energy: -29.720
flat angles C4'-P-C4' energy: -30.098
flat angles P-C4'-P energy: -19.961
tors. eta vs tors. theta energy: -43.691
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 270
Temperature: 1.150000
Total energy: -522.074713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.074713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.407985 (E_RNA)
where:
Base-Base interactions energy: -376.954
where: short stacking energy: -142.224
Base-Backbone interact. energy: -0.248
local terms energy: -145.205751
where:
bonds (distance) C4'-P energy: -27.594
bonds (distance) P-C4' energy: -25.795
flat angles C4'-P-C4' energy: -25.454
flat angles P-C4'-P energy: -16.536
tors. eta vs tors. theta energy: -49.826
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 270
Temperature: 1.200000
Total energy: -521.235168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.235168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.750053 (E_RNA)
where:
Base-Base interactions energy: -372.452
where: short stacking energy: -145.426
Base-Backbone interact. energy: -0.241
local terms energy: -149.056970
where:
bonds (distance) C4'-P energy: -31.495
bonds (distance) P-C4' energy: -22.468
flat angles C4'-P-C4' energy: -26.661
flat angles P-C4'-P energy: -20.824
tors. eta vs tors. theta energy: -47.609
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 270
Temperature: 1.250000
Total energy: -505.610220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.610220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.170049 (E_RNA)
where:
Base-Base interactions energy: -360.793
where: short stacking energy: -138.309
Base-Backbone interact. energy: -0.050
local terms energy: -145.326932
where:
bonds (distance) C4'-P energy: -22.591
bonds (distance) P-C4' energy: -24.480
flat angles C4'-P-C4' energy: -29.128
flat angles P-C4'-P energy: -26.146
tors. eta vs tors. theta energy: -42.982
Dist. restrs. and SS energy: 0.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 270
Temperature: 1.300000
Total energy: -484.250216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.250216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.745619 (E_RNA)
where:
Base-Base interactions energy: -357.683
where: short stacking energy: -133.728
Base-Backbone interact. energy: -0.001
local terms energy: -127.061637
where:
bonds (distance) C4'-P energy: -20.024
bonds (distance) P-C4' energy: -13.754
flat angles C4'-P-C4' energy: -28.449
flat angles P-C4'-P energy: -24.351
tors. eta vs tors. theta energy: -40.484
Dist. restrs. and SS energy: 0.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 270
Temperature: 1.350000
Total energy: -504.369934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.369934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.848375 (E_RNA)
where:
Base-Base interactions energy: -367.135
where: short stacking energy: -146.883
Base-Backbone interact. energy: -0.006
local terms energy: -137.707524
where:
bonds (distance) C4'-P energy: -19.933
bonds (distance) P-C4' energy: -23.523
flat angles C4'-P-C4' energy: -31.363
flat angles P-C4'-P energy: -18.470
tors. eta vs tors. theta energy: -44.419
Dist. restrs. and SS energy: 0.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 271
Temperature: 0.900000
Total energy: -568.543435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.543435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.583546 (E_RNA)
where:
Base-Base interactions energy: -403.252
where: short stacking energy: -161.406
Base-Backbone interact. energy: -0.283
local terms energy: -165.048309
where:
bonds (distance) C4'-P energy: -27.799
bonds (distance) P-C4' energy: -27.022
flat angles C4'-P-C4' energy: -35.391
flat angles P-C4'-P energy: -25.826
tors. eta vs tors. theta energy: -49.011
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 271
Temperature: 0.950000
Total energy: -557.744850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.744850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.151016 (E_RNA)
where:
Base-Base interactions energy: -390.488
where: short stacking energy: -149.709
Base-Backbone interact. energy: -0.002
local terms energy: -167.661530
where:
bonds (distance) C4'-P energy: -28.380
bonds (distance) P-C4' energy: -31.577
flat angles C4'-P-C4' energy: -35.190
flat angles P-C4'-P energy: -24.087
tors. eta vs tors. theta energy: -48.428
Dist. restrs. and SS energy: 0.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 271
Temperature: 1.000000
Total energy: -546.211258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.211258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.318642 (E_RNA)
where:
Base-Base interactions energy: -394.042
where: short stacking energy: -156.104
Base-Backbone interact. energy: -0.002
local terms energy: -152.273998
where:
bonds (distance) C4'-P energy: -24.571
bonds (distance) P-C4' energy: -31.798
flat angles C4'-P-C4' energy: -26.905
flat angles P-C4'-P energy: -24.337
tors. eta vs tors. theta energy: -44.663
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 271
Temperature: 1.050000
Total energy: -543.787122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.787122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.964229 (E_RNA)
where:
Base-Base interactions energy: -390.596
where: short stacking energy: -156.187
Base-Backbone interact. energy: -0.051
local terms energy: -153.317816
where:
bonds (distance) C4'-P energy: -18.488
bonds (distance) P-C4' energy: -30.146
flat angles C4'-P-C4' energy: -31.167
flat angles P-C4'-P energy: -27.348
tors. eta vs tors. theta energy: -46.170
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 271
Temperature: 1.100000
Total energy: -541.203321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.203321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.530071 (E_RNA)
where:
Base-Base interactions energy: -388.116
where: short stacking energy: -150.756
Base-Backbone interact. energy: -0.007
local terms energy: -153.406903
where:
bonds (distance) C4'-P energy: -26.202
bonds (distance) P-C4' energy: -26.289
flat angles C4'-P-C4' energy: -31.608
flat angles P-C4'-P energy: -25.307
tors. eta vs tors. theta energy: -44.001
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 271
Temperature: 1.150000
Total energy: -537.714725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.714725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.027943 (E_RNA)
where:
Base-Base interactions energy: -383.098
where: short stacking energy: -146.863
Base-Backbone interact. energy: -0.001
local terms energy: -154.928472
where:
bonds (distance) C4'-P energy: -23.914
bonds (distance) P-C4' energy: -24.587
flat angles C4'-P-C4' energy: -30.196
flat angles P-C4'-P energy: -24.854
tors. eta vs tors. theta energy: -51.377
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 271
Temperature: 1.200000
Total energy: -524.308737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.308737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.505230 (E_RNA)
where:
Base-Base interactions energy: -382.400
where: short stacking energy: -142.220
Base-Backbone interact. energy: 3.788
local terms energy: -145.892892
where:
bonds (distance) C4'-P energy: -19.574
bonds (distance) P-C4' energy: -27.580
flat angles C4'-P-C4' energy: -28.134
flat angles P-C4'-P energy: -22.076
tors. eta vs tors. theta energy: -48.528
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 271
Temperature: 1.250000
Total energy: -507.832069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.832069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.576828 (E_RNA)
where:
Base-Base interactions energy: -370.903
where: short stacking energy: -146.051
Base-Backbone interact. energy: -0.023
local terms energy: -137.651070
where:
bonds (distance) C4'-P energy: -23.663
bonds (distance) P-C4' energy: -24.688
flat angles C4'-P-C4' energy: -23.644
flat angles P-C4'-P energy: -19.483
tors. eta vs tors. theta energy: -46.173
Dist. restrs. and SS energy: 0.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 271
Temperature: 1.300000
Total energy: -504.390284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.390284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.920665 (E_RNA)
where:
Base-Base interactions energy: -376.221
where: short stacking energy: -148.325
Base-Backbone interact. energy: -0.005
local terms energy: -129.105471
where:
bonds (distance) C4'-P energy: -22.164
bonds (distance) P-C4' energy: -23.890
flat angles C4'-P-C4' energy: -19.741
flat angles P-C4'-P energy: -18.709
tors. eta vs tors. theta energy: -44.601
Dist. restrs. and SS energy: 0.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 271
Temperature: 1.350000
Total energy: -482.804120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.804120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.310741 (E_RNA)
where:
Base-Base interactions energy: -343.742
where: short stacking energy: -122.886
Base-Backbone interact. energy: -1.054
local terms energy: -138.514547
where:
bonds (distance) C4'-P energy: -25.084
bonds (distance) P-C4' energy: -22.895
flat angles C4'-P-C4' energy: -30.119
flat angles P-C4'-P energy: -19.882
tors. eta vs tors. theta energy: -40.535
Dist. restrs. and SS energy: 0.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 272
Temperature: 0.900000
Total energy: -565.265926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.265926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.523131 (E_RNA)
where:
Base-Base interactions energy: -406.160
where: short stacking energy: -161.979
Base-Backbone interact. energy: -0.001
local terms energy: -159.362114
where:
bonds (distance) C4'-P energy: -25.453
bonds (distance) P-C4' energy: -26.875
flat angles C4'-P-C4' energy: -31.373
flat angles P-C4'-P energy: -26.501
tors. eta vs tors. theta energy: -49.161
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: 5
=====================================
Write number: 272
Temperature: 0.950000
Total energy: -548.215357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.215357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.647042 (E_RNA)
where:
Base-Base interactions energy: -387.401
where: short stacking energy: -158.036
Base-Backbone interact. energy: -0.001
local terms energy: -161.244514
where:
bonds (distance) C4'-P energy: -30.471
bonds (distance) P-C4' energy: -29.772
flat angles C4'-P-C4' energy: -31.451
flat angles P-C4'-P energy: -20.694
tors. eta vs tors. theta energy: -48.856
Dist. restrs. and SS energy: 0.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 272
Temperature: 1.000000
Total energy: -545.865655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.865655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.054632 (E_RNA)
where:
Base-Base interactions energy: -382.421
where: short stacking energy: -152.059
Base-Backbone interact. energy: -0.006
local terms energy: -163.628003
where:
bonds (distance) C4'-P energy: -29.331
bonds (distance) P-C4' energy: -29.390
flat angles C4'-P-C4' energy: -31.318
flat angles P-C4'-P energy: -26.283
tors. eta vs tors. theta energy: -47.305
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 272
Temperature: 1.050000
Total energy: -551.445546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.445546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.801911 (E_RNA)
where:
Base-Base interactions energy: -396.234
where: short stacking energy: -158.192
Base-Backbone interact. energy: -0.002
local terms energy: -155.566293
where:
bonds (distance) C4'-P energy: -23.580
bonds (distance) P-C4' energy: -27.589
flat angles C4'-P-C4' energy: -31.110
flat angles P-C4'-P energy: -23.774
tors. eta vs tors. theta energy: -49.513
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 272
Temperature: 1.100000
Total energy: -536.109645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.109645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.305846 (E_RNA)
where:
Base-Base interactions energy: -384.332
where: short stacking energy: -154.585
Base-Backbone interact. energy: -0.020
local terms energy: -151.954370
where:
bonds (distance) C4'-P energy: -30.057
bonds (distance) P-C4' energy: -26.077
flat angles C4'-P-C4' energy: -31.098
flat angles P-C4'-P energy: -19.952
tors. eta vs tors. theta energy: -44.771
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 272
Temperature: 1.150000
Total energy: -531.946281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.946281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.493747 (E_RNA)
where:
Base-Base interactions energy: -380.212
where: short stacking energy: -144.963
Base-Backbone interact. energy: -0.007
local terms energy: -152.275153
where:
bonds (distance) C4'-P energy: -23.045
bonds (distance) P-C4' energy: -31.258
flat angles C4'-P-C4' energy: -30.779
flat angles P-C4'-P energy: -22.191
tors. eta vs tors. theta energy: -45.002
Dist. restrs. and SS energy: 0.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 272
Temperature: 1.200000
Total energy: -516.229125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.229125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.290433 (E_RNA)
where:
Base-Base interactions energy: -372.853
where: short stacking energy: -147.834
Base-Backbone interact. energy: -0.012
local terms energy: -143.424812
where:
bonds (distance) C4'-P energy: -18.104
bonds (distance) P-C4' energy: -27.716
flat angles C4'-P-C4' energy: -30.465
flat angles P-C4'-P energy: -21.868
tors. eta vs tors. theta energy: -45.272
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 272
Temperature: 1.250000
Total energy: -508.403428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.403428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.613379 (E_RNA)
where:
Base-Base interactions energy: -367.914
where: short stacking energy: -144.214
Base-Backbone interact. energy: -0.074
local terms energy: -141.625040
where:
bonds (distance) C4'-P energy: -26.317
bonds (distance) P-C4' energy: -23.639
flat angles C4'-P-C4' energy: -27.717
flat angles P-C4'-P energy: -20.715
tors. eta vs tors. theta energy: -43.237
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: 9, replica: 10
=====================================
Write number: 272
Temperature: 1.300000
Total energy: -500.586252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.586252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.364145 (E_RNA)
where:
Base-Base interactions energy: -369.020
where: short stacking energy: -137.408
Base-Backbone interact. energy: -0.299
local terms energy: -132.045752
where:
bonds (distance) C4'-P energy: -26.280
bonds (distance) P-C4' energy: -24.247
flat angles C4'-P-C4' energy: -27.709
flat angles P-C4'-P energy: -16.840
tors. eta vs tors. theta energy: -36.969
Dist. restrs. and SS energy: 0.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 272
Temperature: 1.350000
Total energy: -509.468144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.468144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.832003 (E_RNA)
where:
Base-Base interactions energy: -364.431
where: short stacking energy: -140.683
Base-Backbone interact. energy: -0.017
local terms energy: -145.384151
where:
bonds (distance) C4'-P energy: -18.601
bonds (distance) P-C4' energy: -28.998
flat angles C4'-P-C4' energy: -33.097
flat angles P-C4'-P energy: -19.084
tors. eta vs tors. theta energy: -45.605
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 273
Temperature: 0.900000
Total energy: -567.656976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.656976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.779613 (E_RNA)
where:
Base-Base interactions energy: -403.666
where: short stacking energy: -159.472
Base-Backbone interact. energy: -0.001
local terms energy: -164.112391
where:
bonds (distance) C4'-P energy: -30.060
bonds (distance) P-C4' energy: -30.386
flat angles C4'-P-C4' energy: -30.409
flat angles P-C4'-P energy: -20.951
tors. eta vs tors. theta energy: -52.306
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 273
Temperature: 0.950000
Total energy: -556.186591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.186591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.226084 (E_RNA)
where:
Base-Base interactions energy: -385.915
where: short stacking energy: -156.168
Base-Backbone interact. energy: -0.001
local terms energy: -170.310367
where:
bonds (distance) C4'-P energy: -25.747
bonds (distance) P-C4' energy: -34.007
flat angles C4'-P-C4' energy: -32.552
flat angles P-C4'-P energy: -26.824
tors. eta vs tors. theta energy: -51.180
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: 5
=====================================
Write number: 273
Temperature: 1.000000
Total energy: -551.336386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.336386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.862459 (E_RNA)
where:
Base-Base interactions energy: -391.133
where: short stacking energy: -160.168
Base-Backbone interact. energy: -0.017
local terms energy: -160.712723
where:
bonds (distance) C4'-P energy: -27.390
bonds (distance) P-C4' energy: -29.460
flat angles C4'-P-C4' energy: -33.023
flat angles P-C4'-P energy: -22.596
tors. eta vs tors. theta energy: -48.244
Dist. restrs. and SS energy: 0.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 273
Temperature: 1.050000
Total energy: -545.303978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.303978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.362587 (E_RNA)
where:
Base-Base interactions energy: -388.051
where: short stacking energy: -156.979
Base-Backbone interact. energy: -0.001
local terms energy: -157.311502
where:
bonds (distance) C4'-P energy: -27.256
bonds (distance) P-C4' energy: -27.895
flat angles C4'-P-C4' energy: -29.916
flat angles P-C4'-P energy: -22.093
tors. eta vs tors. theta energy: -50.151
Dist. restrs. and SS energy: 0.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 273
Temperature: 1.100000
Total energy: -534.187371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.187371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.356621 (E_RNA)
where:
Base-Base interactions energy: -390.543
where: short stacking energy: -151.152
Base-Backbone interact. energy: -0.154
local terms energy: -143.659907
where:
bonds (distance) C4'-P energy: -19.977
bonds (distance) P-C4' energy: -22.858
flat angles C4'-P-C4' energy: -30.393
flat angles P-C4'-P energy: -21.079
tors. eta vs tors. theta energy: -49.353
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 273
Temperature: 1.150000
Total energy: -542.308419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.308419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.666509 (E_RNA)
where:
Base-Base interactions energy: -380.099
where: short stacking energy: -149.744
Base-Backbone interact. energy: -0.000
local terms energy: -162.567392
where:
bonds (distance) C4'-P energy: -25.655
bonds (distance) P-C4' energy: -31.569
flat angles C4'-P-C4' energy: -31.081
flat angles P-C4'-P energy: -24.972
tors. eta vs tors. theta energy: -49.290
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: 6
=====================================
Write number: 273
Temperature: 1.200000
Total energy: -512.184828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.184828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.640025 (E_RNA)
where:
Base-Base interactions energy: -378.991
where: short stacking energy: -149.187
Base-Backbone interact. energy: -0.632
local terms energy: -133.016532
where:
bonds (distance) C4'-P energy: -19.065
bonds (distance) P-C4' energy: -23.328
flat angles C4'-P-C4' energy: -27.619
flat angles P-C4'-P energy: -16.509
tors. eta vs tors. theta energy: -46.496
Dist. restrs. and SS energy: 0.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 273
Temperature: 1.250000
Total energy: -492.151695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.151695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.022062 (E_RNA)
where:
Base-Base interactions energy: -354.782
where: short stacking energy: -133.468
Base-Backbone interact. energy: -0.019
local terms energy: -138.221258
where:
bonds (distance) C4'-P energy: -20.538
bonds (distance) P-C4' energy: -26.146
flat angles C4'-P-C4' energy: -28.601
flat angles P-C4'-P energy: -23.902
tors. eta vs tors. theta energy: -39.035
Dist. restrs. and SS energy: 0.870 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 273
Temperature: 1.300000
Total energy: -513.181729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.181729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.353651 (E_RNA)
where:
Base-Base interactions energy: -381.636
where: short stacking energy: -147.206
Base-Backbone interact. energy: -0.002
local terms energy: -131.715261
where:
bonds (distance) C4'-P energy: -13.724
bonds (distance) P-C4' energy: -23.641
flat angles C4'-P-C4' energy: -25.853
flat angles P-C4'-P energy: -23.568
tors. eta vs tors. theta energy: -44.929
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 273
Temperature: 1.350000
Total energy: -496.948413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.948413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.833464 (E_RNA)
where:
Base-Base interactions energy: -363.693
where: short stacking energy: -141.021
Base-Backbone interact. energy: -0.012
local terms energy: -134.127695
where:
bonds (distance) C4'-P energy: -21.939
bonds (distance) P-C4' energy: -24.670
flat angles C4'-P-C4' energy: -18.928
flat angles P-C4'-P energy: -22.221
tors. eta vs tors. theta energy: -46.371
Dist. restrs. and SS energy: 0.885 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 274
Temperature: 0.900000
Total energy: -558.490809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.490809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.490969 (E_RNA)
where:
Base-Base interactions energy: -400.463
where: short stacking energy: -153.960
Base-Backbone interact. energy: -0.007
local terms energy: -158.384267
where:
bonds (distance) C4'-P energy: -25.060
bonds (distance) P-C4' energy: -32.151
flat angles C4'-P-C4' energy: -33.147
flat angles P-C4'-P energy: -22.390
tors. eta vs tors. theta energy: -45.637
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 274
Temperature: 0.950000
Total energy: -560.943907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.943907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.114597 (E_RNA)
where:
Base-Base interactions energy: -397.537
where: short stacking energy: -156.829
Base-Backbone interact. energy: -0.006
local terms energy: -164.503367
where:
bonds (distance) C4'-P energy: -29.269
bonds (distance) P-C4' energy: -27.062
flat angles C4'-P-C4' energy: -32.586
flat angles P-C4'-P energy: -26.760
tors. eta vs tors. theta energy: -48.826
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.931 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 274
Temperature: 1.000000
Total energy: -559.985825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.985825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.110303 (E_RNA)
where:
Base-Base interactions energy: -396.859
where: short stacking energy: -157.769
Base-Backbone interact. energy: -0.042
local terms energy: -163.209872
where:
bonds (distance) C4'-P energy: -29.615
bonds (distance) P-C4' energy: -31.407
flat angles C4'-P-C4' energy: -29.469
flat angles P-C4'-P energy: -21.334
tors. eta vs tors. theta energy: -51.385
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 274
Temperature: 1.050000
Total energy: -549.254387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.254387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.427318 (E_RNA)
where:
Base-Base interactions energy: -395.469
where: short stacking energy: -152.921
Base-Backbone interact. energy: -0.041
local terms energy: -153.916786
where:
bonds (distance) C4'-P energy: -25.046
bonds (distance) P-C4' energy: -21.822
flat angles C4'-P-C4' energy: -30.683
flat angles P-C4'-P energy: -28.056
tors. eta vs tors. theta energy: -48.310
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: 8
=====================================
Write number: 274
Temperature: 1.100000
Total energy: -541.109770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.109770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.364786 (E_RNA)
where:
Base-Base interactions energy: -390.140
where: short stacking energy: -158.722
Base-Backbone interact. energy: -0.158
local terms energy: -151.066276
where:
bonds (distance) C4'-P energy: -22.484
bonds (distance) P-C4' energy: -24.710
flat angles C4'-P-C4' energy: -31.622
flat angles P-C4'-P energy: -23.418
tors. eta vs tors. theta energy: -48.832
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 274
Temperature: 1.150000
Total energy: -541.052700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.052700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.374544 (E_RNA)
where:
Base-Base interactions energy: -379.913
where: short stacking energy: -150.259
Base-Backbone interact. energy: -0.002
local terms energy: -161.459199
where:
bonds (distance) C4'-P energy: -29.331
bonds (distance) P-C4' energy: -24.641
flat angles C4'-P-C4' energy: -33.028
flat angles P-C4'-P energy: -25.051
tors. eta vs tors. theta energy: -49.408
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 274
Temperature: 1.200000
Total energy: -486.269074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.269074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.777939 (E_RNA)
where:
Base-Base interactions energy: -341.333
where: short stacking energy: -128.920
Base-Backbone interact. energy: -1.522
local terms energy: -143.922849
where:
bonds (distance) C4'-P energy: -26.072
bonds (distance) P-C4' energy: -31.536
flat angles C4'-P-C4' energy: -24.345
flat angles P-C4'-P energy: -19.351
tors. eta vs tors. theta energy: -42.619
Dist. restrs. and SS energy: 0.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 274
Temperature: 1.250000
Total energy: -495.720807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.720807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.357221 (E_RNA)
where:
Base-Base interactions energy: -352.782
where: short stacking energy: -134.292
Base-Backbone interact. energy: -0.273
local terms energy: -143.864131
where:
bonds (distance) C4'-P energy: -22.179
bonds (distance) P-C4' energy: -21.697
flat angles C4'-P-C4' energy: -32.866
flat angles P-C4'-P energy: -21.089
tors. eta vs tors. theta energy: -46.034
Dist. restrs. and SS energy: 0.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 274
Temperature: 1.300000
Total energy: -499.415683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.415683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.574526 (E_RNA)
where:
Base-Base interactions energy: -368.366
where: short stacking energy: -144.015
Base-Backbone interact. energy: -0.002
local terms energy: -132.206378
where:
bonds (distance) C4'-P energy: -19.037
bonds (distance) P-C4' energy: -15.162
flat angles C4'-P-C4' energy: -33.020
flat angles P-C4'-P energy: -21.604
tors. eta vs tors. theta energy: -43.384
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: 10, replica: 1
=====================================
Write number: 274
Temperature: 1.350000
Total energy: -493.982533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.982533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.103427 (E_RNA)
where:
Base-Base interactions energy: -365.246
where: short stacking energy: -135.344
Base-Backbone interact. energy: 1.028
local terms energy: -130.884771
where:
bonds (distance) C4'-P energy: -18.182
bonds (distance) P-C4' energy: -21.932
flat angles C4'-P-C4' energy: -26.370
flat angles P-C4'-P energy: -20.059
tors. eta vs tors. theta energy: -44.341
Dist. restrs. and SS energy: 1.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 275
Temperature: 0.900000
Total energy: -559.207194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.207194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.491042 (E_RNA)
where:
Base-Base interactions energy: -402.589
where: short stacking energy: -160.460
Base-Backbone interact. energy: -0.402
local terms energy: -157.767617
where:
bonds (distance) C4'-P energy: -26.674
bonds (distance) P-C4' energy: -26.373
flat angles C4'-P-C4' energy: -33.987
flat angles P-C4'-P energy: -20.792
tors. eta vs tors. theta energy: -49.943
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.268 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 275
Temperature: 0.950000
Total energy: -566.162355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.162355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.368519 (E_RNA)
where:
Base-Base interactions energy: -401.383
where: short stacking energy: -155.495
Base-Backbone interact. energy: -0.001
local terms energy: -164.984884
where:
bonds (distance) C4'-P energy: -28.608
bonds (distance) P-C4' energy: -33.928
flat angles C4'-P-C4' energy: -29.611
flat angles P-C4'-P energy: -21.176
tors. eta vs tors. theta energy: -51.663
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 275
Temperature: 1.000000
Total energy: -541.550842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.550842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.729183 (E_RNA)
where:
Base-Base interactions energy: -382.816
where: short stacking energy: -153.775
Base-Backbone interact. energy: -0.123
local terms energy: -158.789855
where:
bonds (distance) C4'-P energy: -27.786
bonds (distance) P-C4' energy: -26.341
flat angles C4'-P-C4' energy: -34.537
flat angles P-C4'-P energy: -23.037
tors. eta vs tors. theta energy: -47.089
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 275
Temperature: 1.050000
Total energy: -533.778576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.778576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.145871 (E_RNA)
where:
Base-Base interactions energy: -370.755
where: short stacking energy: -142.509
Base-Backbone interact. energy: -0.286
local terms energy: -163.104574
where:
bonds (distance) C4'-P energy: -29.571
bonds (distance) P-C4' energy: -28.104
flat angles C4'-P-C4' energy: -34.007
flat angles P-C4'-P energy: -21.541
tors. eta vs tors. theta energy: -49.882
Dist. restrs. and SS energy: 0.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 275
Temperature: 1.100000
Total energy: -534.383935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.383935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.940847 (E_RNA)
where:
Base-Base interactions energy: -383.357
where: short stacking energy: -151.334
Base-Backbone interact. energy: 0.012
local terms energy: -151.595909
where:
bonds (distance) C4'-P energy: -27.076
bonds (distance) P-C4' energy: -27.186
flat angles C4'-P-C4' energy: -29.563
flat angles P-C4'-P energy: -19.799
tors. eta vs tors. theta energy: -47.973
Dist. restrs. and SS energy: 0.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 275
Temperature: 1.150000
Total energy: -528.073417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.073417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.354830 (E_RNA)
where:
Base-Base interactions energy: -367.724
where: short stacking energy: -147.636
Base-Backbone interact. energy: -0.020
local terms energy: -161.611216
where:
bonds (distance) C4'-P energy: -28.969
bonds (distance) P-C4' energy: -30.672
flat angles C4'-P-C4' energy: -34.487
flat angles P-C4'-P energy: -20.311
tors. eta vs tors. theta energy: -47.172
Dist. restrs. and SS energy: 1.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 275
Temperature: 1.200000
Total energy: -521.224113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.224113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.319087 (E_RNA)
where:
Base-Base interactions energy: -383.194
where: short stacking energy: -149.159
Base-Backbone interact. energy: -0.012
local terms energy: -138.113144
where:
bonds (distance) C4'-P energy: -17.376
bonds (distance) P-C4' energy: -25.751
flat angles C4'-P-C4' energy: -30.383
flat angles P-C4'-P energy: -17.248
tors. eta vs tors. theta energy: -47.354
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 275
Temperature: 1.250000
Total energy: -505.955047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.955047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.552284 (E_RNA)
where:
Base-Base interactions energy: -367.322
where: short stacking energy: -143.545
Base-Backbone interact. energy: -0.008
local terms energy: -139.523438
where:
bonds (distance) C4'-P energy: -19.858
bonds (distance) P-C4' energy: -25.532
flat angles C4'-P-C4' energy: -27.692
flat angles P-C4'-P energy: -20.873
tors. eta vs tors. theta energy: -45.568
Dist. restrs. and SS energy: 0.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 275
Temperature: 1.300000
Total energy: -491.185010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.185010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.604508 (E_RNA)
where:
Base-Base interactions energy: -366.300
where: short stacking energy: -142.846
Base-Backbone interact. energy: -0.097
local terms energy: -126.494347
where:
bonds (distance) C4'-P energy: -18.820
bonds (distance) P-C4' energy: -26.659
flat angles C4'-P-C4' energy: -27.528
flat angles P-C4'-P energy: -15.166
tors. eta vs tors. theta energy: -38.321
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.287 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 275
Temperature: 1.350000
Total energy: -491.618492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.618492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.824578 (E_RNA)
where:
Base-Base interactions energy: -366.656
where: short stacking energy: -135.037
Base-Backbone interact. energy: -0.195
local terms energy: -124.973650
where:
bonds (distance) C4'-P energy: -14.928
bonds (distance) P-C4' energy: -21.421
flat angles C4'-P-C4' energy: -26.580
flat angles P-C4'-P energy: -18.202
tors. eta vs tors. theta energy: -43.843
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 276
Temperature: 0.900000
Total energy: -563.145935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.145935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.391565 (E_RNA)
where:
Base-Base interactions energy: -399.884
where: short stacking energy: -161.623
Base-Backbone interact. energy: -0.001
local terms energy: -163.506364
where:
bonds (distance) C4'-P energy: -28.290
bonds (distance) P-C4' energy: -26.578
flat angles C4'-P-C4' energy: -33.227
flat angles P-C4'-P energy: -25.458
tors. eta vs tors. theta energy: -49.954
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 276
Temperature: 0.950000
Total energy: -563.353025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.353025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.426509 (E_RNA)
where:
Base-Base interactions energy: -393.570
where: short stacking energy: -156.020
Base-Backbone interact. energy: -0.624
local terms energy: -169.862119
where:
bonds (distance) C4'-P energy: -31.735
bonds (distance) P-C4' energy: -33.204
flat angles C4'-P-C4' energy: -33.709
flat angles P-C4'-P energy: -22.949
tors. eta vs tors. theta energy: -48.264
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.630 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 276
Temperature: 1.000000
Total energy: -549.140492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.140492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.972464 (E_RNA)
where:
Base-Base interactions energy: -388.843
where: short stacking energy: -159.922
Base-Backbone interact. energy: -0.240
local terms energy: -160.889365
where:
bonds (distance) C4'-P energy: -24.515
bonds (distance) P-C4' energy: -32.281
flat angles C4'-P-C4' energy: -31.325
flat angles P-C4'-P energy: -22.261
tors. eta vs tors. theta energy: -50.508
Dist. restrs. and SS energy: 0.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 276
Temperature: 1.050000
Total energy: -531.077542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.077542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.620682 (E_RNA)
where:
Base-Base interactions energy: -381.409
where: short stacking energy: -150.186
Base-Backbone interact. energy: -0.291
local terms energy: -149.920621
where:
bonds (distance) C4'-P energy: -23.084
bonds (distance) P-C4' energy: -26.872
flat angles C4'-P-C4' energy: -31.584
flat angles P-C4'-P energy: -19.673
tors. eta vs tors. theta energy: -48.708
Dist. restrs. and SS energy: 0.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 276
Temperature: 1.100000
Total energy: -525.251738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.251738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.726120 (E_RNA)
where:
Base-Base interactions energy: -378.623
where: short stacking energy: -152.369
Base-Backbone interact. energy: 0.225
local terms energy: -148.328202
where:
bonds (distance) C4'-P energy: -23.986
bonds (distance) P-C4' energy: -27.069
flat angles C4'-P-C4' energy: -31.278
flat angles P-C4'-P energy: -18.949
tors. eta vs tors. theta energy: -47.045
Dist. restrs. and SS energy: 1.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 276
Temperature: 1.150000
Total energy: -528.517097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.517097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.699697 (E_RNA)
where:
Base-Base interactions energy: -375.998
where: short stacking energy: -146.427
Base-Backbone interact. energy: -0.009
local terms energy: -153.024445
where:
bonds (distance) C4'-P energy: -23.644
bonds (distance) P-C4' energy: -28.319
flat angles C4'-P-C4' energy: -32.226
flat angles P-C4'-P energy: -24.455
tors. eta vs tors. theta energy: -44.380
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 276
Temperature: 1.200000
Total energy: -531.897137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.897137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.069763 (E_RNA)
where:
Base-Base interactions energy: -388.628
where: short stacking energy: -152.292
Base-Backbone interact. energy: -0.002
local terms energy: -143.440716
where:
bonds (distance) C4'-P energy: -21.660
bonds (distance) P-C4' energy: -26.582
flat angles C4'-P-C4' energy: -25.143
flat angles P-C4'-P energy: -23.723
tors. eta vs tors. theta energy: -46.333
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 276
Temperature: 1.250000
Total energy: -514.616693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.616693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.980265 (E_RNA)
where:
Base-Base interactions energy: -372.228
where: short stacking energy: -144.518
Base-Backbone interact. energy: -0.374
local terms energy: -142.378331
where:
bonds (distance) C4'-P energy: -22.444
bonds (distance) P-C4' energy: -21.286
flat angles C4'-P-C4' energy: -28.769
flat angles P-C4'-P energy: -23.348
tors. eta vs tors. theta energy: -46.532
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 276
Temperature: 1.300000
Total energy: -495.782391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.782391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.441286 (E_RNA)
where:
Base-Base interactions energy: -353.704
where: short stacking energy: -138.662
Base-Backbone interact. energy: -0.004
local terms energy: -145.595254
where:
bonds (distance) C4'-P energy: -28.580
bonds (distance) P-C4' energy: -30.734
flat angles C4'-P-C4' energy: -25.514
flat angles P-C4'-P energy: -22.056
tors. eta vs tors. theta energy: -38.710
Dist. restrs. and SS energy: 0.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.863 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 276
Temperature: 1.350000
Total energy: -501.725077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.725077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.502932 (E_RNA)
where:
Base-Base interactions energy: -358.582
where: short stacking energy: -142.946
Base-Backbone interact. energy: -0.971
local terms energy: -142.949773
where:
bonds (distance) C4'-P energy: -22.816
bonds (distance) P-C4' energy: -27.064
flat angles C4'-P-C4' energy: -27.569
flat angles P-C4'-P energy: -21.068
tors. eta vs tors. theta energy: -44.434
Dist. restrs. and SS energy: 0.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 277
Temperature: 0.900000
Total energy: -564.192450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.192450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.436828 (E_RNA)
where:
Base-Base interactions energy: -400.442
where: short stacking energy: -160.559
Base-Backbone interact. energy: -0.000
local terms energy: -163.994888
where:
bonds (distance) C4'-P energy: -27.581
bonds (distance) P-C4' energy: -30.107
flat angles C4'-P-C4' energy: -30.956
flat angles P-C4'-P energy: -26.713
tors. eta vs tors. theta energy: -48.637
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 277
Temperature: 0.950000
Total energy: -552.150064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.150064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.503828 (E_RNA)
where:
Base-Base interactions energy: -394.704
where: short stacking energy: -157.433
Base-Backbone interact. energy: -0.040
local terms energy: -157.759826
where:
bonds (distance) C4'-P energy: -24.984
bonds (distance) P-C4' energy: -26.415
flat angles C4'-P-C4' energy: -33.493
flat angles P-C4'-P energy: -24.081
tors. eta vs tors. theta energy: -48.787
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 277
Temperature: 1.000000
Total energy: -545.857284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.857284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.153075 (E_RNA)
where:
Base-Base interactions energy: -392.073
where: short stacking energy: -158.130
Base-Backbone interact. energy: -0.130
local terms energy: -153.949252
where:
bonds (distance) C4'-P energy: -30.669
bonds (distance) P-C4' energy: -19.545
flat angles C4'-P-C4' energy: -31.863
flat angles P-C4'-P energy: -26.831
tors. eta vs tors. theta energy: -45.040
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 277
Temperature: 1.050000
Total energy: -537.213470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.213470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.402678 (E_RNA)
where:
Base-Base interactions energy: -384.014
where: short stacking energy: -149.483
Base-Backbone interact. energy: -0.054
local terms energy: -153.335128
where:
bonds (distance) C4'-P energy: -28.243
bonds (distance) P-C4' energy: -30.448
flat angles C4'-P-C4' energy: -32.383
flat angles P-C4'-P energy: -18.589
tors. eta vs tors. theta energy: -43.673
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 277
Temperature: 1.100000
Total energy: -544.913730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.913730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.514476 (E_RNA)
where:
Base-Base interactions energy: -391.519
where: short stacking energy: -150.209
Base-Backbone interact. energy: -0.006
local terms energy: -153.989301
where:
bonds (distance) C4'-P energy: -27.298
bonds (distance) P-C4' energy: -25.045
flat angles C4'-P-C4' energy: -33.099
flat angles P-C4'-P energy: -20.102
tors. eta vs tors. theta energy: -48.445
Dist. restrs. and SS energy: 0.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 277
Temperature: 1.150000
Total energy: -527.229518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.229518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.940577 (E_RNA)
where:
Base-Base interactions energy: -382.700
where: short stacking energy: -155.312
Base-Backbone interact. energy: -0.064
local terms energy: -145.176274
where:
bonds (distance) C4'-P energy: -24.418
bonds (distance) P-C4' energy: -24.436
flat angles C4'-P-C4' energy: -30.548
flat angles P-C4'-P energy: -19.398
tors. eta vs tors. theta energy: -46.376
Dist. restrs. and SS energy: 0.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 277
Temperature: 1.200000
Total energy: -517.711188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.711188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.907920 (E_RNA)
where:
Base-Base interactions energy: -382.159
where: short stacking energy: -146.154
Base-Backbone interact. energy: -0.131
local terms energy: -135.618006
where:
bonds (distance) C4'-P energy: -23.511
bonds (distance) P-C4' energy: -21.190
flat angles C4'-P-C4' energy: -25.721
flat angles P-C4'-P energy: -21.169
tors. eta vs tors. theta energy: -44.026
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: 277
Temperature: 1.250000
Total energy: -518.762227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.762227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.959154 (E_RNA)
where:
Base-Base interactions energy: -378.094
where: short stacking energy: -151.820
Base-Backbone interact. energy: -0.001
local terms energy: -140.863565
where:
bonds (distance) C4'-P energy: -19.764
bonds (distance) P-C4' energy: -20.716
flat angles C4'-P-C4' energy: -30.379
flat angles P-C4'-P energy: -21.732
tors. eta vs tors. theta energy: -48.273
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 277
Temperature: 1.300000
Total energy: -503.392793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.392793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.591472 (E_RNA)
where:
Base-Base interactions energy: -369.596
where: short stacking energy: -142.477
Base-Backbone interact. energy: -0.004
local terms energy: -133.991533
where:
bonds (distance) C4'-P energy: -21.970
bonds (distance) P-C4' energy: -21.164
flat angles C4'-P-C4' energy: -26.779
flat angles P-C4'-P energy: -22.478
tors. eta vs tors. theta energy: -41.600
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: 10, replica: 6
=====================================
Write number: 277
Temperature: 1.350000
Total energy: -501.486414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.486414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.309234 (E_RNA)
where:
Base-Base interactions energy: -355.349
where: short stacking energy: -140.719
Base-Backbone interact. energy: -0.040
local terms energy: -146.920282
where:
bonds (distance) C4'-P energy: -27.800
bonds (distance) P-C4' energy: -28.868
flat angles C4'-P-C4' energy: -26.865
flat angles P-C4'-P energy: -18.779
tors. eta vs tors. theta energy: -44.608
Dist. restrs. and SS energy: 0.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 278
Temperature: 0.900000
Total energy: -565.293577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.293577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.388903 (E_RNA)
where:
Base-Base interactions energy: -401.192
where: short stacking energy: -157.329
Base-Backbone interact. energy: -0.619
local terms energy: -163.577997
where:
bonds (distance) C4'-P energy: -31.640
bonds (distance) P-C4' energy: -21.994
flat angles C4'-P-C4' energy: -33.821
flat angles P-C4'-P energy: -26.219
tors. eta vs tors. theta energy: -49.903
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 278
Temperature: 0.950000
Total energy: -560.426136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.426136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.916928 (E_RNA)
where:
Base-Base interactions energy: -401.954
where: short stacking energy: -162.973
Base-Backbone interact. energy: -0.041
local terms energy: -158.922341
where:
bonds (distance) C4'-P energy: -29.105
bonds (distance) P-C4' energy: -27.858
flat angles C4'-P-C4' energy: -32.110
flat angles P-C4'-P energy: -22.842
tors. eta vs tors. theta energy: -47.007
Dist. restrs. and SS energy: 0.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 278
Temperature: 1.000000
Total energy: -559.463870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.463870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.765233 (E_RNA)
where:
Base-Base interactions energy: -395.745
where: short stacking energy: -156.386
Base-Backbone interact. energy: -0.486
local terms energy: -163.653692
where:
bonds (distance) C4'-P energy: -23.185
bonds (distance) P-C4' energy: -29.280
flat angles C4'-P-C4' energy: -33.605
flat angles P-C4'-P energy: -25.509
tors. eta vs tors. theta energy: -52.074
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 278
Temperature: 1.050000
Total energy: -545.543270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.543270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.712528 (E_RNA)
where:
Base-Base interactions energy: -394.553
where: short stacking energy: -157.617
Base-Backbone interact. energy: -0.001
local terms energy: -151.158103
where:
bonds (distance) C4'-P energy: -28.352
bonds (distance) P-C4' energy: -22.635
flat angles C4'-P-C4' energy: -32.391
flat angles P-C4'-P energy: -18.153
tors. eta vs tors. theta energy: -49.627
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 278
Temperature: 1.100000
Total energy: -539.765300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.765300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.134256 (E_RNA)
where:
Base-Base interactions energy: -389.358
where: short stacking energy: -161.741
Base-Backbone interact. energy: -0.002
local terms energy: -150.774758
where:
bonds (distance) C4'-P energy: -24.364
bonds (distance) P-C4' energy: -22.796
flat angles C4'-P-C4' energy: -29.785
flat angles P-C4'-P energy: -23.553
tors. eta vs tors. theta energy: -50.277
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 278
Temperature: 1.150000
Total energy: -528.270007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.270007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.506560 (E_RNA)
where:
Base-Base interactions energy: -385.746
where: short stacking energy: -154.493
Base-Backbone interact. energy: -0.168
local terms energy: -142.592957
where:
bonds (distance) C4'-P energy: -19.223
bonds (distance) P-C4' energy: -24.267
flat angles C4'-P-C4' energy: -30.938
flat angles P-C4'-P energy: -21.806
tors. eta vs tors. theta energy: -46.359
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 278
Temperature: 1.200000
Total energy: -531.221535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.221535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.603447 (E_RNA)
where:
Base-Base interactions energy: -389.301
where: short stacking energy: -157.757
Base-Backbone interact. energy: -0.002
local terms energy: -143.253752
where:
bonds (distance) C4'-P energy: -25.299
bonds (distance) P-C4' energy: -25.900
flat angles C4'-P-C4' energy: -26.507
flat angles P-C4'-P energy: -16.974
tors. eta vs tors. theta energy: -48.574
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.953 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 278
Temperature: 1.250000
Total energy: -500.742189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.742189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.014093 (E_RNA)
where:
Base-Base interactions energy: -365.019
where: short stacking energy: -137.207
Base-Backbone interact. energy: -0.021
local terms energy: -135.974382
where:
bonds (distance) C4'-P energy: -23.684
bonds (distance) P-C4' energy: -24.073
flat angles C4'-P-C4' energy: -23.046
flat angles P-C4'-P energy: -23.559
tors. eta vs tors. theta energy: -41.612
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 278
Temperature: 1.300000
Total energy: -508.724266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.724266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.922308 (E_RNA)
where:
Base-Base interactions energy: -366.065
where: short stacking energy: -141.443
Base-Backbone interact. energy: -0.007
local terms energy: -142.850279
where:
bonds (distance) C4'-P energy: -19.309
bonds (distance) P-C4' energy: -30.435
flat angles C4'-P-C4' energy: -31.281
flat angles P-C4'-P energy: -18.414
tors. eta vs tors. theta energy: -43.412
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: 10, replica: 1
=====================================
Write number: 278
Temperature: 1.350000
Total energy: -499.111237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.111237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.394797 (E_RNA)
where:
Base-Base interactions energy: -361.893
where: short stacking energy: -142.338
Base-Backbone interact. energy: -0.068
local terms energy: -137.433854
where:
bonds (distance) C4'-P energy: -15.906
bonds (distance) P-C4' energy: -24.296
flat angles C4'-P-C4' energy: -31.194
flat angles P-C4'-P energy: -21.157
tors. eta vs tors. theta energy: -44.881
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 279
Temperature: 0.900000
Total energy: -560.862318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.862318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.977979 (E_RNA)
where:
Base-Base interactions energy: -400.485
where: short stacking energy: -158.042
Base-Backbone interact. energy: -0.038
local terms energy: -160.455094
where:
bonds (distance) C4'-P energy: -30.103
bonds (distance) P-C4' energy: -31.375
flat angles C4'-P-C4' energy: -28.924
flat angles P-C4'-P energy: -21.950
tors. eta vs tors. theta energy: -48.103
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 279
Temperature: 0.950000
Total energy: -554.201476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.201476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.443023 (E_RNA)
where:
Base-Base interactions energy: -393.878
where: short stacking energy: -154.298
Base-Backbone interact. energy: -0.002
local terms energy: -160.562980
where:
bonds (distance) C4'-P energy: -26.785
bonds (distance) P-C4' energy: -29.050
flat angles C4'-P-C4' energy: -28.081
flat angles P-C4'-P energy: -28.464
tors. eta vs tors. theta energy: -48.183
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 279
Temperature: 1.000000
Total energy: -557.333423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.333423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.747785 (E_RNA)
where:
Base-Base interactions energy: -404.414
where: short stacking energy: -157.424
Base-Backbone interact. energy: -0.239
local terms energy: -153.094992
where:
bonds (distance) C4'-P energy: -20.552
bonds (distance) P-C4' energy: -32.152
flat angles C4'-P-C4' energy: -30.188
flat angles P-C4'-P energy: -23.568
tors. eta vs tors. theta energy: -46.635
Dist. restrs. and SS energy: 0.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 279
Temperature: 1.050000
Total energy: -545.741210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.741210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.157421 (E_RNA)
where:
Base-Base interactions energy: -385.371
where: short stacking energy: -152.652
Base-Backbone interact. energy: -0.158
local terms energy: -160.627990
where:
bonds (distance) C4'-P energy: -30.490
bonds (distance) P-C4' energy: -28.510
flat angles C4'-P-C4' energy: -30.230
flat angles P-C4'-P energy: -22.796
tors. eta vs tors. theta energy: -48.601
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 279
Temperature: 1.100000
Total energy: -537.897898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.897898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.073823 (E_RNA)
where:
Base-Base interactions energy: -382.007
where: short stacking energy: -148.724
Base-Backbone interact. energy: -0.009
local terms energy: -156.631185
where:
bonds (distance) C4'-P energy: -24.037
bonds (distance) P-C4' energy: -26.468
flat angles C4'-P-C4' energy: -30.436
flat angles P-C4'-P energy: -26.991
tors. eta vs tors. theta energy: -48.699
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 279
Temperature: 1.150000
Total energy: -519.079332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.079332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.811645 (E_RNA)
where:
Base-Base interactions energy: -369.783
where: short stacking energy: -142.642
Base-Backbone interact. energy: -0.124
local terms energy: -150.513299
where:
bonds (distance) C4'-P energy: -25.727
bonds (distance) P-C4' energy: -28.904
flat angles C4'-P-C4' energy: -30.213
flat angles P-C4'-P energy: -18.162
tors. eta vs tors. theta energy: -47.507
Dist. restrs. and SS energy: 0.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 279
Temperature: 1.200000
Total energy: -511.427217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.427217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.760455 (E_RNA)
where:
Base-Base interactions energy: -366.641
where: short stacking energy: -149.425
Base-Backbone interact. energy: -0.324
local terms energy: -144.795842
where:
bonds (distance) C4'-P energy: -22.198
bonds (distance) P-C4' energy: -24.053
flat angles C4'-P-C4' energy: -28.089
flat angles P-C4'-P energy: -21.140
tors. eta vs tors. theta energy: -49.316
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 279
Temperature: 1.250000
Total energy: -500.201582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.201582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.419926 (E_RNA)
where:
Base-Base interactions energy: -365.469
where: short stacking energy: -144.888
Base-Backbone interact. energy: -0.007
local terms energy: -135.058748
where:
bonds (distance) C4'-P energy: -23.034
bonds (distance) P-C4' energy: -20.561
flat angles C4'-P-C4' energy: -25.263
flat angles P-C4'-P energy: -24.411
tors. eta vs tors. theta energy: -41.790
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 279
Temperature: 1.300000
Total energy: -508.656410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.656410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.929338 (E_RNA)
where:
Base-Base interactions energy: -368.735
where: short stacking energy: -145.246
Base-Backbone interact. energy: -0.011
local terms energy: -140.184058
where:
bonds (distance) C4'-P energy: -19.785
bonds (distance) P-C4' energy: -26.448
flat angles C4'-P-C4' energy: -29.177
flat angles P-C4'-P energy: -19.311
tors. eta vs tors. theta energy: -45.463
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: 10, replica: 1
=====================================
Write number: 279
Temperature: 1.350000
Total energy: -496.937543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.937543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.581604 (E_RNA)
where:
Base-Base interactions energy: -356.318
where: short stacking energy: -140.093
Base-Backbone interact. energy: -0.000
local terms energy: -141.263639
where:
bonds (distance) C4'-P energy: -24.629
bonds (distance) P-C4' energy: -20.085
flat angles C4'-P-C4' energy: -28.143
flat angles P-C4'-P energy: -20.640
tors. eta vs tors. theta energy: -47.766
Dist. restrs. and SS energy: 0.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 280
Temperature: 0.900000
Total energy: -569.216597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.216597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.560190 (E_RNA)
where:
Base-Base interactions energy: -403.113
where: short stacking energy: -159.822
Base-Backbone interact. energy: -0.056
local terms energy: -166.390690
where:
bonds (distance) C4'-P energy: -26.226
bonds (distance) P-C4' energy: -34.610
flat angles C4'-P-C4' energy: -33.790
flat angles P-C4'-P energy: -21.117
tors. eta vs tors. theta energy: -50.647
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 280
Temperature: 0.950000
Total energy: -557.081297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.081297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.341843 (E_RNA)
where:
Base-Base interactions energy: -398.054
where: short stacking energy: -159.562
Base-Backbone interact. energy: -0.211
local terms energy: -159.761266
where:
bonds (distance) C4'-P energy: -24.401
bonds (distance) P-C4' energy: -26.874
flat angles C4'-P-C4' energy: -31.596
flat angles P-C4'-P energy: -26.743
tors. eta vs tors. theta energy: -50.149
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.685 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 280
Temperature: 1.000000
Total energy: -552.992247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.992247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.059734 (E_RNA)
where:
Base-Base interactions energy: -399.596
where: short stacking energy: -158.795
Base-Backbone interact. energy: -0.004
local terms energy: -153.459659
where:
bonds (distance) C4'-P energy: -27.887
bonds (distance) P-C4' energy: -28.172
flat angles C4'-P-C4' energy: -28.697
flat angles P-C4'-P energy: -20.224
tors. eta vs tors. theta energy: -48.480
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 280
Temperature: 1.050000
Total energy: -538.163709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.163709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.915050 (E_RNA)
where:
Base-Base interactions energy: -385.220
where: short stacking energy: -148.439
Base-Backbone interact. energy: -0.001
local terms energy: -153.693544
where:
bonds (distance) C4'-P energy: -29.041
bonds (distance) P-C4' energy: -25.139
flat angles C4'-P-C4' energy: -32.683
flat angles P-C4'-P energy: -18.098
tors. eta vs tors. theta energy: -48.732
Dist. restrs. and SS energy: 0.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 280
Temperature: 1.100000
Total energy: -532.166555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.166555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.276180 (E_RNA)
where:
Base-Base interactions energy: -379.577
where: short stacking energy: -145.646
Base-Backbone interact. energy: -0.001
local terms energy: -152.698841
where:
bonds (distance) C4'-P energy: -29.257
bonds (distance) P-C4' energy: -19.437
flat angles C4'-P-C4' energy: -31.760
flat angles P-C4'-P energy: -23.100
tors. eta vs tors. theta energy: -49.145
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 280
Temperature: 1.150000
Total energy: -520.700834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.700834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.808321 (E_RNA)
where:
Base-Base interactions energy: -376.581
where: short stacking energy: -144.023
Base-Backbone interact. energy: -0.032
local terms energy: -144.195239
where:
bonds (distance) C4'-P energy: -27.975
bonds (distance) P-C4' energy: -26.886
flat angles C4'-P-C4' energy: -24.521
flat angles P-C4'-P energy: -19.404
tors. eta vs tors. theta energy: -45.409
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 280
Temperature: 1.200000
Total energy: -521.074844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.074844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.157567 (E_RNA)
where:
Base-Base interactions energy: -375.600
where: short stacking energy: -145.111
Base-Backbone interact. energy: -0.058
local terms energy: -145.500055
where:
bonds (distance) C4'-P energy: -22.375
bonds (distance) P-C4' energy: -27.881
flat angles C4'-P-C4' energy: -29.819
flat angles P-C4'-P energy: -17.481
tors. eta vs tors. theta energy: -47.943
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 280
Temperature: 1.250000
Total energy: -500.478876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.478876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.655810 (E_RNA)
where:
Base-Base interactions energy: -360.030
where: short stacking energy: -141.049
Base-Backbone interact. energy: -0.088
local terms energy: -140.538126
where:
bonds (distance) C4'-P energy: -21.986
bonds (distance) P-C4' energy: -25.866
flat angles C4'-P-C4' energy: -29.734
flat angles P-C4'-P energy: -17.816
tors. eta vs tors. theta energy: -45.136
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 280
Temperature: 1.300000
Total energy: -507.290086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.290086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.886092 (E_RNA)
where:
Base-Base interactions energy: -371.371
where: short stacking energy: -142.113
Base-Backbone interact. energy: 1.073
local terms energy: -137.588271
where:
bonds (distance) C4'-P energy: -17.277
bonds (distance) P-C4' energy: -25.258
flat angles C4'-P-C4' energy: -30.283
flat angles P-C4'-P energy: -18.415
tors. eta vs tors. theta energy: -46.355
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: 10, replica: 1
=====================================
Write number: 280
Temperature: 1.350000
Total energy: -498.583826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.583826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.309036 (E_RNA)
where:
Base-Base interactions energy: -363.622
where: short stacking energy: -138.582
Base-Backbone interact. energy: -0.008
local terms energy: -135.678605
where:
bonds (distance) C4'-P energy: -22.126
bonds (distance) P-C4' energy: -21.268
flat angles C4'-P-C4' energy: -24.782
flat angles P-C4'-P energy: -22.277
tors. eta vs tors. theta energy: -45.225
Dist. restrs. and SS energy: 0.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 281
Temperature: 0.900000
Total energy: -569.306985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.306985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.546263 (E_RNA)
where:
Base-Base interactions energy: -404.594
where: short stacking energy: -157.899
Base-Backbone interact. energy: -0.005
local terms energy: -164.946783
where:
bonds (distance) C4'-P energy: -28.604
bonds (distance) P-C4' energy: -28.982
flat angles C4'-P-C4' energy: -35.410
flat angles P-C4'-P energy: -21.507
tors. eta vs tors. theta energy: -50.445
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 281
Temperature: 0.950000
Total energy: -557.200182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.200182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.415078 (E_RNA)
where:
Base-Base interactions energy: -393.095
where: short stacking energy: -155.242
Base-Backbone interact. energy: -0.007
local terms energy: -164.313311
where:
bonds (distance) C4'-P energy: -28.489
bonds (distance) P-C4' energy: -29.825
flat angles C4'-P-C4' energy: -31.339
flat angles P-C4'-P energy: -22.565
tors. eta vs tors. theta energy: -52.095
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 281
Temperature: 1.000000
Total energy: -551.668819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.668819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.170476 (E_RNA)
where:
Base-Base interactions energy: -391.665
where: short stacking energy: -152.485
Base-Backbone interact. energy: -0.001
local terms energy: -161.532094
where:
bonds (distance) C4'-P energy: -23.639
bonds (distance) P-C4' energy: -31.295
flat angles C4'-P-C4' energy: -31.332
flat angles P-C4'-P energy: -26.734
tors. eta vs tors. theta energy: -48.532
Dist. restrs. and SS energy: 0.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.028 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 281
Temperature: 1.050000
Total energy: -540.360758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.360758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.376120 (E_RNA)
where:
Base-Base interactions energy: -380.564
where: short stacking energy: -145.070
Base-Backbone interact. energy: -0.096
local terms energy: -160.716240
where:
bonds (distance) C4'-P energy: -25.820
bonds (distance) P-C4' energy: -33.179
flat angles C4'-P-C4' energy: -32.830
flat angles P-C4'-P energy: -22.751
tors. eta vs tors. theta energy: -46.136
Dist. restrs. and SS energy: 1.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 281
Temperature: 1.100000
Total energy: -523.304542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.304542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.838473 (E_RNA)
where:
Base-Base interactions energy: -385.625
where: short stacking energy: -149.075
Base-Backbone interact. energy: -0.004
local terms energy: -138.209518
where:
bonds (distance) C4'-P energy: -23.312
bonds (distance) P-C4' energy: -25.793
flat angles C4'-P-C4' energy: -30.265
flat angles P-C4'-P energy: -13.419
tors. eta vs tors. theta energy: -45.421
Dist. restrs. and SS energy: 0.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 281
Temperature: 1.150000
Total energy: -534.399136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.399136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.643972 (E_RNA)
where:
Base-Base interactions energy: -389.761
where: short stacking energy: -152.250
Base-Backbone interact. energy: -0.710
local terms energy: -144.172287
where:
bonds (distance) C4'-P energy: -19.443
bonds (distance) P-C4' energy: -27.303
flat angles C4'-P-C4' energy: -29.704
flat angles P-C4'-P energy: -20.153
tors. eta vs tors. theta energy: -47.569
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 281
Temperature: 1.200000
Total energy: -528.721297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.721297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.402603 (E_RNA)
where:
Base-Base interactions energy: -380.715
where: short stacking energy: -154.172
Base-Backbone interact. energy: -0.075
local terms energy: -148.611814
where:
bonds (distance) C4'-P energy: -22.544
bonds (distance) P-C4' energy: -27.258
flat angles C4'-P-C4' energy: -29.716
flat angles P-C4'-P energy: -20.588
tors. eta vs tors. theta energy: -48.505
Dist. restrs. and SS energy: 0.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 281
Temperature: 1.250000
Total energy: -512.940370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.940370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.018230 (E_RNA)
where:
Base-Base interactions energy: -369.882
where: short stacking energy: -141.851
Base-Backbone interact. energy: -0.282
local terms energy: -142.882482
where:
bonds (distance) C4'-P energy: -21.172
bonds (distance) P-C4' energy: -28.797
flat angles C4'-P-C4' energy: -27.158
flat angles P-C4'-P energy: -20.184
tors. eta vs tors. theta energy: -45.571
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 281
Temperature: 1.300000
Total energy: -488.739439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.739439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.976147 (E_RNA)
where:
Base-Base interactions energy: -374.710
where: short stacking energy: -146.437
Base-Backbone interact. energy: -0.267
local terms energy: -113.998480
where:
bonds (distance) C4'-P energy: -20.372
bonds (distance) P-C4' energy: -21.464
flat angles C4'-P-C4' energy: -22.695
flat angles P-C4'-P energy: -9.680
tors. eta vs tors. theta energy: -39.787
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 281
Temperature: 1.350000
Total energy: -495.172274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.172274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.741401 (E_RNA)
where:
Base-Base interactions energy: -353.054
where: short stacking energy: -132.196
Base-Backbone interact. energy: -0.262
local terms energy: -143.992420
where:
bonds (distance) C4'-P energy: -27.811
bonds (distance) P-C4' energy: -22.725
flat angles C4'-P-C4' energy: -29.264
flat angles P-C4'-P energy: -23.291
tors. eta vs tors. theta energy: -40.901
Dist. restrs. and SS energy: 0.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.568 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 282
Temperature: 0.900000
Total energy: -564.341008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.341008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.525488 (E_RNA)
where:
Base-Base interactions energy: -403.311
where: short stacking energy: -155.147
Base-Backbone interact. energy: -0.000
local terms energy: -161.213680
where:
bonds (distance) C4'-P energy: -27.493
bonds (distance) P-C4' energy: -31.384
flat angles C4'-P-C4' energy: -30.862
flat angles P-C4'-P energy: -25.861
tors. eta vs tors. theta energy: -45.613
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 282
Temperature: 0.950000
Total energy: -552.536489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.536489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.132290 (E_RNA)
where:
Base-Base interactions energy: -391.875
where: short stacking energy: -160.142
Base-Backbone interact. energy: -0.014
local terms energy: -161.242946
where:
bonds (distance) C4'-P energy: -27.777
bonds (distance) P-C4' energy: -24.579
flat angles C4'-P-C4' energy: -32.960
flat angles P-C4'-P energy: -26.764
tors. eta vs tors. theta energy: -49.162
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: 3, replica: 7
=====================================
Write number: 282
Temperature: 1.000000
Total energy: -549.942821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.942821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.535942 (E_RNA)
where:
Base-Base interactions energy: -384.513
where: short stacking energy: -148.800
Base-Backbone interact. energy: -0.002
local terms energy: -166.021390
where:
bonds (distance) C4'-P energy: -29.805
bonds (distance) P-C4' energy: -32.139
flat angles C4'-P-C4' energy: -29.573
flat angles P-C4'-P energy: -28.559
tors. eta vs tors. theta energy: -45.947
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: 4, replica: 9
=====================================
Write number: 282
Temperature: 1.050000
Total energy: -535.406165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.406165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.561657 (E_RNA)
where:
Base-Base interactions energy: -385.532
where: short stacking energy: -146.901
Base-Backbone interact. energy: 0.128
local terms energy: -150.157480
where:
bonds (distance) C4'-P energy: -32.143
bonds (distance) P-C4' energy: -25.628
flat angles C4'-P-C4' energy: -28.558
flat angles P-C4'-P energy: -20.698
tors. eta vs tors. theta energy: -43.131
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 282
Temperature: 1.100000
Total energy: -540.165084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.165084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.314531 (E_RNA)
where:
Base-Base interactions energy: -392.752
where: short stacking energy: -148.983
Base-Backbone interact. energy: 0.347
local terms energy: -147.908810
where:
bonds (distance) C4'-P energy: -25.399
bonds (distance) P-C4' energy: -24.011
flat angles C4'-P-C4' energy: -29.540
flat angles P-C4'-P energy: -22.702
tors. eta vs tors. theta energy: -46.257
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 282
Temperature: 1.150000
Total energy: -521.600485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.600485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.061267 (E_RNA)
where:
Base-Base interactions energy: -381.049
where: short stacking energy: -153.942
Base-Backbone interact. energy: -0.003
local terms energy: -141.008924
where:
bonds (distance) C4'-P energy: -18.357
bonds (distance) P-C4' energy: -22.354
flat angles C4'-P-C4' energy: -31.204
flat angles P-C4'-P energy: -23.469
tors. eta vs tors. theta energy: -45.625
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 282
Temperature: 1.200000
Total energy: -532.744731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.744731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.398144 (E_RNA)
where:
Base-Base interactions energy: -387.598
where: short stacking energy: -160.672
Base-Backbone interact. energy: -0.006
local terms energy: -145.794314
where:
bonds (distance) C4'-P energy: -22.874
bonds (distance) P-C4' energy: -22.189
flat angles C4'-P-C4' energy: -31.182
flat angles P-C4'-P energy: -19.287
tors. eta vs tors. theta energy: -50.263
Dist. restrs. and SS energy: 0.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 282
Temperature: 1.250000
Total energy: -504.884625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.884625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.980419 (E_RNA)
where:
Base-Base interactions energy: -361.284
where: short stacking energy: -140.506
Base-Backbone interact. energy: 2.266
local terms energy: -145.961714
where:
bonds (distance) C4'-P energy: -31.787
bonds (distance) P-C4' energy: -24.206
flat angles C4'-P-C4' energy: -25.290
flat angles P-C4'-P energy: -19.236
tors. eta vs tors. theta energy: -45.443
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 282
Temperature: 1.300000
Total energy: -504.719793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.719793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.868587 (E_RNA)
where:
Base-Base interactions energy: -368.080
where: short stacking energy: -141.359
Base-Backbone interact. energy: -0.003
local terms energy: -136.861592
where:
bonds (distance) C4'-P energy: -20.843
bonds (distance) P-C4' energy: -28.043
flat angles C4'-P-C4' energy: -27.593
flat angles P-C4'-P energy: -17.105
tors. eta vs tors. theta energy: -43.278
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 282
Temperature: 1.350000
Total energy: -480.033594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.033594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.178890 (E_RNA)
where:
Base-Base interactions energy: -343.074
where: short stacking energy: -127.994
Base-Backbone interact. energy: -0.005
local terms energy: -141.099901
where:
bonds (distance) C4'-P energy: -26.189
bonds (distance) P-C4' energy: -25.984
flat angles C4'-P-C4' energy: -26.134
flat angles P-C4'-P energy: -19.573
tors. eta vs tors. theta energy: -43.220
Dist. restrs. and SS energy: 4.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 283
Temperature: 0.900000
Total energy: -555.307283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.307283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.581411 (E_RNA)
where:
Base-Base interactions energy: -398.948
where: short stacking energy: -158.763
Base-Backbone interact. energy: -0.002
local terms energy: -156.631963
where:
bonds (distance) C4'-P energy: -31.844
bonds (distance) P-C4' energy: -25.641
flat angles C4'-P-C4' energy: -31.718
flat angles P-C4'-P energy: -19.632
tors. eta vs tors. theta energy: -47.797
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 283
Temperature: 0.950000
Total energy: -556.294871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.294871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.514880 (E_RNA)
where:
Base-Base interactions energy: -396.961
where: short stacking energy: -160.287
Base-Backbone interact. energy: -0.005
local terms energy: -159.548518
where:
bonds (distance) C4'-P energy: -25.283
bonds (distance) P-C4' energy: -31.170
flat angles C4'-P-C4' energy: -31.978
flat angles P-C4'-P energy: -21.428
tors. eta vs tors. theta energy: -49.690
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 283
Temperature: 1.000000
Total energy: -550.036922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.036922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.324238 (E_RNA)
where:
Base-Base interactions energy: -395.482
where: short stacking energy: -160.748
Base-Backbone interact. energy: -0.020
local terms energy: -154.822251
where:
bonds (distance) C4'-P energy: -29.452
bonds (distance) P-C4' energy: -22.180
flat angles C4'-P-C4' energy: -32.060
flat angles P-C4'-P energy: -22.624
tors. eta vs tors. theta energy: -48.506
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 283
Temperature: 1.050000
Total energy: -542.313519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.313519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.443022 (E_RNA)
where:
Base-Base interactions energy: -387.286
where: short stacking energy: -144.270
Base-Backbone interact. energy: -0.001
local terms energy: -155.155686
where:
bonds (distance) C4'-P energy: -23.576
bonds (distance) P-C4' energy: -30.736
flat angles C4'-P-C4' energy: -30.979
flat angles P-C4'-P energy: -24.533
tors. eta vs tors. theta energy: -45.332
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 283
Temperature: 1.100000
Total energy: -539.170072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.170072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.554387 (E_RNA)
where:
Base-Base interactions energy: -390.047
where: short stacking energy: -153.772
Base-Backbone interact. energy: -0.000
local terms energy: -149.507283
where:
bonds (distance) C4'-P energy: -15.645
bonds (distance) P-C4' energy: -25.664
flat angles C4'-P-C4' energy: -34.333
flat angles P-C4'-P energy: -24.200
tors. eta vs tors. theta energy: -49.666
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 283
Temperature: 1.150000
Total energy: -535.030854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.030854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.134137 (E_RNA)
where:
Base-Base interactions energy: -372.692
where: short stacking energy: -143.314
Base-Backbone interact. energy: -0.002
local terms energy: -162.440260
where:
bonds (distance) C4'-P energy: -31.248
bonds (distance) P-C4' energy: -28.765
flat angles C4'-P-C4' energy: -31.774
flat angles P-C4'-P energy: -21.427
tors. eta vs tors. theta energy: -49.226
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 283
Temperature: 1.200000
Total energy: -517.143123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.143123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.241466 (E_RNA)
where:
Base-Base interactions energy: -369.509
where: short stacking energy: -147.547
Base-Backbone interact. energy: -0.001
local terms energy: -148.731604
where:
bonds (distance) C4'-P energy: -27.896
bonds (distance) P-C4' energy: -24.413
flat angles C4'-P-C4' energy: -30.380
flat angles P-C4'-P energy: -20.944
tors. eta vs tors. theta energy: -45.099
Dist. restrs. and SS energy: 1.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 283
Temperature: 1.250000
Total energy: -511.091132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.091132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.551148 (E_RNA)
where:
Base-Base interactions energy: -375.046
where: short stacking energy: -147.568
Base-Backbone interact. energy: -0.014
local terms energy: -136.491321
where:
bonds (distance) C4'-P energy: -15.625
bonds (distance) P-C4' energy: -29.473
flat angles C4'-P-C4' energy: -30.634
flat angles P-C4'-P energy: -13.009
tors. eta vs tors. theta energy: -47.750
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 283
Temperature: 1.300000
Total energy: -500.374831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.374831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.662530 (E_RNA)
where:
Base-Base interactions energy: -354.550
where: short stacking energy: -140.263
Base-Backbone interact. energy: -0.012
local terms energy: -146.100736
where:
bonds (distance) C4'-P energy: -26.708
bonds (distance) P-C4' energy: -27.303
flat angles C4'-P-C4' energy: -28.372
flat angles P-C4'-P energy: -18.580
tors. eta vs tors. theta energy: -45.137
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 283
Temperature: 1.350000
Total energy: -485.613513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.613513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.789322 (E_RNA)
where:
Base-Base interactions energy: -364.563
where: short stacking energy: -146.404
Base-Backbone interact. energy: -0.107
local terms energy: -123.119615
where:
bonds (distance) C4'-P energy: -14.063
bonds (distance) P-C4' energy: -18.406
flat angles C4'-P-C4' energy: -28.705
flat angles P-C4'-P energy: -16.524
tors. eta vs tors. theta energy: -45.422
Dist. restrs. and SS energy: 2.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 284
Temperature: 0.900000
Total energy: -558.627464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.627464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.742995 (E_RNA)
where:
Base-Base interactions energy: -393.990
where: short stacking energy: -154.425
Base-Backbone interact. energy: -0.021
local terms energy: -164.731530
where:
bonds (distance) C4'-P energy: -30.018
bonds (distance) P-C4' energy: -28.903
flat angles C4'-P-C4' energy: -33.130
flat angles P-C4'-P energy: -25.355
tors. eta vs tors. theta energy: -47.326
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 284
Temperature: 0.950000
Total energy: -555.584188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.584188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.708035 (E_RNA)
where:
Base-Base interactions energy: -394.892
where: short stacking energy: -155.991
Base-Backbone interact. energy: -0.132
local terms energy: -160.684017
where:
bonds (distance) C4'-P energy: -28.723
bonds (distance) P-C4' energy: -30.057
flat angles C4'-P-C4' energy: -30.084
flat angles P-C4'-P energy: -26.096
tors. eta vs tors. theta energy: -45.724
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 284
Temperature: 1.000000
Total energy: -541.384034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.384034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.599255 (E_RNA)
where:
Base-Base interactions energy: -385.411
where: short stacking energy: -152.565
Base-Backbone interact. energy: -0.004
local terms energy: -156.473086
where:
bonds (distance) C4'-P energy: -26.586
bonds (distance) P-C4' energy: -23.097
flat angles C4'-P-C4' energy: -29.729
flat angles P-C4'-P energy: -26.216
tors. eta vs tors. theta energy: -50.846
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 284
Temperature: 1.050000
Total energy: -540.733769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.733769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.986595 (E_RNA)
where:
Base-Base interactions energy: -385.179
where: short stacking energy: -147.286
Base-Backbone interact. energy: -0.412
local terms energy: -155.395283
where:
bonds (distance) C4'-P energy: -22.747
bonds (distance) P-C4' energy: -27.688
flat angles C4'-P-C4' energy: -31.865
flat angles P-C4'-P energy: -26.874
tors. eta vs tors. theta energy: -46.221
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 284
Temperature: 1.100000
Total energy: -539.536351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.536351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.252889 (E_RNA)
where:
Base-Base interactions energy: -384.103
where: short stacking energy: -156.670
Base-Backbone interact. energy: 0.134
local terms energy: -156.283086
where:
bonds (distance) C4'-P energy: -24.852
bonds (distance) P-C4' energy: -28.588
flat angles C4'-P-C4' energy: -34.028
flat angles P-C4'-P energy: -21.703
tors. eta vs tors. theta energy: -47.111
Dist. restrs. and SS energy: 0.717 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 284
Temperature: 1.150000
Total energy: -533.934357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.934357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.527523 (E_RNA)
where:
Base-Base interactions energy: -372.865
where: short stacking energy: -145.669
Base-Backbone interact. energy: -0.004
local terms energy: -161.658038
where:
bonds (distance) C4'-P energy: -26.330
bonds (distance) P-C4' energy: -28.892
flat angles C4'-P-C4' energy: -32.601
flat angles P-C4'-P energy: -26.363
tors. eta vs tors. theta energy: -47.472
Dist. restrs. and SS energy: 0.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 284
Temperature: 1.200000
Total energy: -522.076300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.076300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.121018 (E_RNA)
where:
Base-Base interactions energy: -375.322
where: short stacking energy: -149.918
Base-Backbone interact. energy: -0.006
local terms energy: -149.854980
where:
bonds (distance) C4'-P energy: -19.687
bonds (distance) P-C4' energy: -26.563
flat angles C4'-P-C4' energy: -32.215
flat angles P-C4'-P energy: -23.539
tors. eta vs tors. theta energy: -47.851
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.062 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 284
Temperature: 1.250000
Total energy: -513.514843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.514843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.796190 (E_RNA)
where:
Base-Base interactions energy: -368.560
where: short stacking energy: -144.144
Base-Backbone interact. energy: -0.132
local terms energy: -145.104070
where:
bonds (distance) C4'-P energy: -25.212
bonds (distance) P-C4' energy: -23.659
flat angles C4'-P-C4' energy: -30.270
flat angles P-C4'-P energy: -22.504
tors. eta vs tors. theta energy: -43.458
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: 9, replica: 10
=====================================
Write number: 284
Temperature: 1.300000
Total energy: -503.779779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.779779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.085397 (E_RNA)
where:
Base-Base interactions energy: -361.339
where: short stacking energy: -136.246
Base-Backbone interact. energy: -0.001
local terms energy: -142.745596
where:
bonds (distance) C4'-P energy: -25.251
bonds (distance) P-C4' energy: -23.766
flat angles C4'-P-C4' energy: -28.269
flat angles P-C4'-P energy: -21.598
tors. eta vs tors. theta energy: -43.862
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: 10, replica: 1
=====================================
Write number: 284
Temperature: 1.350000
Total energy: -489.982167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.982167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.365460 (E_RNA)
where:
Base-Base interactions energy: -359.479
where: short stacking energy: -137.663
Base-Backbone interact. energy: -0.804
local terms energy: -130.597556
where:
bonds (distance) C4'-P energy: -20.285
bonds (distance) P-C4' energy: -20.462
flat angles C4'-P-C4' energy: -26.474
flat angles P-C4'-P energy: -19.597
tors. eta vs tors. theta energy: -43.780
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 285
Temperature: 0.900000
Total energy: -561.039501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.039501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.543515 (E_RNA)
where:
Base-Base interactions energy: -393.752
where: short stacking energy: -155.391
Base-Backbone interact. energy: -0.001
local terms energy: -167.791102
where:
bonds (distance) C4'-P energy: -26.164
bonds (distance) P-C4' energy: -31.042
flat angles C4'-P-C4' energy: -32.251
flat angles P-C4'-P energy: -27.761
tors. eta vs tors. theta energy: -50.573
Dist. restrs. and SS energy: 0.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 285
Temperature: 0.950000
Total energy: -554.812167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.812167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.982027 (E_RNA)
where:
Base-Base interactions energy: -397.588
where: short stacking energy: -159.215
Base-Backbone interact. energy: -0.122
local terms energy: -157.271566
where:
bonds (distance) C4'-P energy: -32.044
bonds (distance) P-C4' energy: -23.704
flat angles C4'-P-C4' energy: -30.725
flat angles P-C4'-P energy: -24.320
tors. eta vs tors. theta energy: -46.479
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 285
Temperature: 1.000000
Total energy: -562.958991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.958991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.298829 (E_RNA)
where:
Base-Base interactions energy: -398.268
where: short stacking energy: -152.754
Base-Backbone interact. energy: -0.023
local terms energy: -165.007945
where:
bonds (distance) C4'-P energy: -30.311
bonds (distance) P-C4' energy: -29.620
flat angles C4'-P-C4' energy: -33.135
flat angles P-C4'-P energy: -23.924
tors. eta vs tors. theta energy: -48.018
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 285
Temperature: 1.050000
Total energy: -548.102664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.102664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.422470 (E_RNA)
where:
Base-Base interactions energy: -391.724
where: short stacking energy: -154.575
Base-Backbone interact. energy: -0.008
local terms energy: -156.690823
where:
bonds (distance) C4'-P energy: -30.917
bonds (distance) P-C4' energy: -30.739
flat angles C4'-P-C4' energy: -29.369
flat angles P-C4'-P energy: -16.123
tors. eta vs tors. theta energy: -49.543
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 285
Temperature: 1.100000
Total energy: -532.409104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.409104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.598910 (E_RNA)
where:
Base-Base interactions energy: -384.140
where: short stacking energy: -152.419
Base-Backbone interact. energy: -0.001
local terms energy: -148.458209
where:
bonds (distance) C4'-P energy: -22.397
bonds (distance) P-C4' energy: -27.185
flat angles C4'-P-C4' energy: -33.070
flat angles P-C4'-P energy: -20.046
tors. eta vs tors. theta energy: -45.760
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 285
Temperature: 1.150000
Total energy: -528.311150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.311150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.713609 (E_RNA)
where:
Base-Base interactions energy: -385.584
where: short stacking energy: -152.304
Base-Backbone interact. energy: 1.009
local terms energy: -144.818708
where:
bonds (distance) C4'-P energy: -24.612
bonds (distance) P-C4' energy: -22.634
flat angles C4'-P-C4' energy: -30.769
flat angles P-C4'-P energy: -23.105
tors. eta vs tors. theta energy: -43.698
Dist. restrs. and SS energy: 0.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.680 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 285
Temperature: 1.200000
Total energy: -508.787359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.787359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.896803 (E_RNA)
where:
Base-Base interactions energy: -370.587
where: short stacking energy: -137.757
Base-Backbone interact. energy: -0.107
local terms energy: -138.202956
where:
bonds (distance) C4'-P energy: -20.212
bonds (distance) P-C4' energy: -30.959
flat angles C4'-P-C4' energy: -23.863
flat angles P-C4'-P energy: -22.250
tors. eta vs tors. theta energy: -40.919
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 285
Temperature: 1.250000
Total energy: -503.052138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.052138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.633125 (E_RNA)
where:
Base-Base interactions energy: -367.016
where: short stacking energy: -140.959
Base-Backbone interact. energy: -0.003
local terms energy: -136.615090
where:
bonds (distance) C4'-P energy: -21.719
bonds (distance) P-C4' energy: -24.887
flat angles C4'-P-C4' energy: -27.100
flat angles P-C4'-P energy: -15.858
tors. eta vs tors. theta energy: -47.051
Dist. restrs. and SS energy: 0.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 285
Temperature: 1.300000
Total energy: -504.880116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.880116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.609704 (E_RNA)
where:
Base-Base interactions energy: -361.292
where: short stacking energy: -139.574
Base-Backbone interact. energy: -0.341
local terms energy: -143.976227
where:
bonds (distance) C4'-P energy: -22.405
bonds (distance) P-C4' energy: -26.712
flat angles C4'-P-C4' energy: -30.729
flat angles P-C4'-P energy: -21.250
tors. eta vs tors. theta energy: -42.880
Dist. restrs. and SS energy: 0.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 285
Temperature: 1.350000
Total energy: -499.746818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.746818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.044270 (E_RNA)
where:
Base-Base interactions energy: -360.698
where: short stacking energy: -138.281
Base-Backbone interact. energy: -0.005
local terms energy: -139.341828
where:
bonds (distance) C4'-P energy: -12.489
bonds (distance) P-C4' energy: -29.862
flat angles C4'-P-C4' energy: -26.333
flat angles P-C4'-P energy: -22.365
tors. eta vs tors. theta energy: -48.293
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 286
Temperature: 0.900000
Total energy: -568.484569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.484569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.620654 (E_RNA)
where:
Base-Base interactions energy: -396.754
where: short stacking energy: -157.907
Base-Backbone interact. energy: -0.472
local terms energy: -171.394716
where:
bonds (distance) C4'-P energy: -32.859
bonds (distance) P-C4' energy: -27.983
flat angles C4'-P-C4' energy: -34.347
flat angles P-C4'-P energy: -27.530
tors. eta vs tors. theta energy: -48.676
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 286
Temperature: 0.950000
Total energy: -553.259956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.259956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.563170 (E_RNA)
where:
Base-Base interactions energy: -397.299
where: short stacking energy: -153.782
Base-Backbone interact. energy: -0.047
local terms energy: -156.216955
where:
bonds (distance) C4'-P energy: -23.806
bonds (distance) P-C4' energy: -32.960
flat angles C4'-P-C4' energy: -27.593
flat angles P-C4'-P energy: -26.725
tors. eta vs tors. theta energy: -45.133
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 286
Temperature: 1.000000
Total energy: -559.183710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.183710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.323278 (E_RNA)
where:
Base-Base interactions energy: -394.516
where: short stacking energy: -160.872
Base-Backbone interact. energy: -0.001
local terms energy: -164.806295
where:
bonds (distance) C4'-P energy: -31.299
bonds (distance) P-C4' energy: -29.031
flat angles C4'-P-C4' energy: -30.812
flat angles P-C4'-P energy: -25.528
tors. eta vs tors. theta energy: -48.137
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 286
Temperature: 1.050000
Total energy: -550.461622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.461622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.664029 (E_RNA)
where:
Base-Base interactions energy: -385.141
where: short stacking energy: -152.619
Base-Backbone interact. energy: -0.001
local terms energy: -165.521843
where:
bonds (distance) C4'-P energy: -29.290
bonds (distance) P-C4' energy: -29.121
flat angles C4'-P-C4' energy: -32.426
flat angles P-C4'-P energy: -25.739
tors. eta vs tors. theta energy: -48.946
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: 5
=====================================
Write number: 286
Temperature: 1.100000
Total energy: -527.919391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.919391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.132263 (E_RNA)
where:
Base-Base interactions energy: -378.964
where: short stacking energy: -149.210
Base-Backbone interact. energy: -0.011
local terms energy: -149.157552
where:
bonds (distance) C4'-P energy: -21.693
bonds (distance) P-C4' energy: -29.585
flat angles C4'-P-C4' energy: -34.647
flat angles P-C4'-P energy: -17.748
tors. eta vs tors. theta energy: -45.484
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 286
Temperature: 1.150000
Total energy: -528.034796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.034796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.151687 (E_RNA)
where:
Base-Base interactions energy: -388.792
where: short stacking energy: -152.625
Base-Backbone interact. energy: -0.001
local terms energy: -139.358069
where:
bonds (distance) C4'-P energy: -17.520
bonds (distance) P-C4' energy: -26.811
flat angles C4'-P-C4' energy: -30.969
flat angles P-C4'-P energy: -18.237
tors. eta vs tors. theta energy: -45.820
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 286
Temperature: 1.200000
Total energy: -525.398407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.398407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.562742 (E_RNA)
where:
Base-Base interactions energy: -383.603
where: short stacking energy: -149.591
Base-Backbone interact. energy: -0.002
local terms energy: -141.957597
where:
bonds (distance) C4'-P energy: -20.889
bonds (distance) P-C4' energy: -26.355
flat angles C4'-P-C4' energy: -27.077
flat angles P-C4'-P energy: -22.169
tors. eta vs tors. theta energy: -45.466
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 286
Temperature: 1.250000
Total energy: -511.036703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.036703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.221397 (E_RNA)
where:
Base-Base interactions energy: -374.152
where: short stacking energy: -138.021
Base-Backbone interact. energy: -0.070
local terms energy: -136.999582
where:
bonds (distance) C4'-P energy: -28.681
bonds (distance) P-C4' energy: -17.145
flat angles C4'-P-C4' energy: -29.019
flat angles P-C4'-P energy: -19.626
tors. eta vs tors. theta energy: -42.528
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: 9, replica: 3
=====================================
Write number: 286
Temperature: 1.300000
Total energy: -513.467867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.467867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.936511 (E_RNA)
where:
Base-Base interactions energy: -364.134
where: short stacking energy: -144.114
Base-Backbone interact. energy: -0.588
local terms energy: -149.214464
where:
bonds (distance) C4'-P energy: -20.746
bonds (distance) P-C4' energy: -30.775
flat angles C4'-P-C4' energy: -30.304
flat angles P-C4'-P energy: -24.639
tors. eta vs tors. theta energy: -42.750
Dist. restrs. and SS energy: 0.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 286
Temperature: 1.350000
Total energy: -497.100797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.100797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.758147 (E_RNA)
where:
Base-Base interactions energy: -369.656
where: short stacking energy: -142.688
Base-Backbone interact. energy: -0.073
local terms energy: -128.028722
where:
bonds (distance) C4'-P energy: -15.703
bonds (distance) P-C4' energy: -15.332
flat angles C4'-P-C4' energy: -28.725
flat angles P-C4'-P energy: -23.444
tors. eta vs tors. theta energy: -44.825
Dist. restrs. and SS energy: 0.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 287
Temperature: 0.900000
Total energy: -572.962669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.962669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.256527 (E_RNA)
where:
Base-Base interactions energy: -407.416
where: short stacking energy: -162.645
Base-Backbone interact. energy: -0.002
local terms energy: -165.838518
where:
bonds (distance) C4'-P energy: -27.991
bonds (distance) P-C4' energy: -31.010
flat angles C4'-P-C4' energy: -35.248
flat angles P-C4'-P energy: -23.634
tors. eta vs tors. theta energy: -47.956
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 287
Temperature: 0.950000
Total energy: -559.987773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.987773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.296555 (E_RNA)
where:
Base-Base interactions energy: -402.625
where: short stacking energy: -156.752
Base-Backbone interact. energy: -0.124
local terms energy: -157.547182
where:
bonds (distance) C4'-P energy: -22.569
bonds (distance) P-C4' energy: -25.936
flat angles C4'-P-C4' energy: -36.157
flat angles P-C4'-P energy: -23.728
tors. eta vs tors. theta energy: -49.156
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 287
Temperature: 1.000000
Total energy: -555.738784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.738784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.003664 (E_RNA)
where:
Base-Base interactions energy: -392.566
where: short stacking energy: -152.787
Base-Backbone interact. energy: -0.177
local terms energy: -163.261125
where:
bonds (distance) C4'-P energy: -27.659
bonds (distance) P-C4' energy: -25.807
flat angles C4'-P-C4' energy: -34.527
flat angles P-C4'-P energy: -24.782
tors. eta vs tors. theta energy: -50.486
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 287
Temperature: 1.050000
Total energy: -542.728940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.728940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.259240 (E_RNA)
where:
Base-Base interactions energy: -384.076
where: short stacking energy: -153.171
Base-Backbone interact. energy: -0.018
local terms energy: -159.164767
where:
bonds (distance) C4'-P energy: -22.857
bonds (distance) P-C4' energy: -28.453
flat angles C4'-P-C4' energy: -32.322
flat angles P-C4'-P energy: -24.034
tors. eta vs tors. theta energy: -51.499
Dist. restrs. and SS energy: 0.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 287
Temperature: 1.100000
Total energy: -532.686877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.686877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.506738 (E_RNA)
where:
Base-Base interactions energy: -389.055
where: short stacking energy: -154.362
Base-Backbone interact. energy: -0.038
local terms energy: -145.397280
where:
bonds (distance) C4'-P energy: -20.020
bonds (distance) P-C4' energy: -27.519
flat angles C4'-P-C4' energy: -30.643
flat angles P-C4'-P energy: -19.678
tors. eta vs tors. theta energy: -47.538
Dist. restrs. and SS energy: 0.820 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.984 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 287
Temperature: 1.150000
Total energy: -525.793747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.793747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.335150 (E_RNA)
where:
Base-Base interactions energy: -369.205
where: short stacking energy: -145.748
Base-Backbone interact. energy: -0.009
local terms energy: -157.120571
where:
bonds (distance) C4'-P energy: -29.107
bonds (distance) P-C4' energy: -26.602
flat angles C4'-P-C4' energy: -33.199
flat angles P-C4'-P energy: -22.671
tors. eta vs tors. theta energy: -45.541
Dist. restrs. and SS energy: 0.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 287
Temperature: 1.200000
Total energy: -522.718462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.718462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.142009 (E_RNA)
where:
Base-Base interactions energy: -374.194
where: short stacking energy: -146.778
Base-Backbone interact. energy: -0.001
local terms energy: -148.946654
where:
bonds (distance) C4'-P energy: -18.431
bonds (distance) P-C4' energy: -30.891
flat angles C4'-P-C4' energy: -31.445
flat angles P-C4'-P energy: -21.791
tors. eta vs tors. theta energy: -46.389
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 287
Temperature: 1.250000
Total energy: -522.327931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.327931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.406822 (E_RNA)
where:
Base-Base interactions energy: -370.084
where: short stacking energy: -146.341
Base-Backbone interact. energy: -0.042
local terms energy: -152.280869
where:
bonds (distance) C4'-P energy: -21.291
bonds (distance) P-C4' energy: -29.481
flat angles C4'-P-C4' energy: -34.595
flat angles P-C4'-P energy: -20.375
tors. eta vs tors. theta energy: -46.538
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: 9, replica: 3
=====================================
Write number: 287
Temperature: 1.300000
Total energy: -491.033374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.033374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.223653 (E_RNA)
where:
Base-Base interactions energy: -352.924
where: short stacking energy: -131.394
Base-Backbone interact. energy: -0.004
local terms energy: -138.296122
where:
bonds (distance) C4'-P energy: -26.364
bonds (distance) P-C4' energy: -24.984
flat angles C4'-P-C4' energy: -27.417
flat angles P-C4'-P energy: -21.161
tors. eta vs tors. theta energy: -38.370
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 287
Temperature: 1.350000
Total energy: -509.309293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.309293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.582853 (E_RNA)
where:
Base-Base interactions energy: -370.496
where: short stacking energy: -148.767
Base-Backbone interact. energy: -1.237
local terms energy: -138.386119
where:
bonds (distance) C4'-P energy: -23.879
bonds (distance) P-C4' energy: -19.872
flat angles C4'-P-C4' energy: -27.687
flat angles P-C4'-P energy: -23.421
tors. eta vs tors. theta energy: -43.527
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 288
Temperature: 0.900000
Total energy: -574.997176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.997176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.334120 (E_RNA)
where:
Base-Base interactions energy: -400.893
where: short stacking energy: -162.867
Base-Backbone interact. energy: -0.018
local terms energy: -174.422922
where:
bonds (distance) C4'-P energy: -31.410
bonds (distance) P-C4' energy: -32.086
flat angles C4'-P-C4' energy: -35.665
flat angles P-C4'-P energy: -24.033
tors. eta vs tors. theta energy: -51.229
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 288
Temperature: 0.950000
Total energy: -559.154195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.154195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.239987 (E_RNA)
where:
Base-Base interactions energy: -400.336
where: short stacking energy: -158.544
Base-Backbone interact. energy: -0.003
local terms energy: -158.901135
where:
bonds (distance) C4'-P energy: -29.654
bonds (distance) P-C4' energy: -27.470
flat angles C4'-P-C4' energy: -29.468
flat angles P-C4'-P energy: -22.538
tors. eta vs tors. theta energy: -49.771
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 288
Temperature: 1.000000
Total energy: -551.148219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.148219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.367803 (E_RNA)
where:
Base-Base interactions energy: -390.070
where: short stacking energy: -159.523
Base-Backbone interact. energy: -0.446
local terms energy: -160.851955
where:
bonds (distance) C4'-P energy: -21.876
bonds (distance) P-C4' energy: -29.286
flat angles C4'-P-C4' energy: -36.209
flat angles P-C4'-P energy: -22.085
tors. eta vs tors. theta energy: -51.397
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 288
Temperature: 1.050000
Total energy: -542.621714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.621714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.195780 (E_RNA)
where:
Base-Base interactions energy: -399.357
where: short stacking energy: -159.494
Base-Backbone interact. energy: -0.014
local terms energy: -143.880513
where:
bonds (distance) C4'-P energy: -28.139
bonds (distance) P-C4' energy: -24.230
flat angles C4'-P-C4' energy: -28.210
flat angles P-C4'-P energy: -14.668
tors. eta vs tors. theta energy: -48.633
Dist. restrs. and SS energy: 0.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 288
Temperature: 1.100000
Total energy: -526.010409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.010409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.078247 (E_RNA)
where:
Base-Base interactions energy: -373.185
where: short stacking energy: -141.235
Base-Backbone interact. energy: -0.042
local terms energy: -153.074347
where:
bonds (distance) C4'-P energy: -23.944
bonds (distance) P-C4' energy: -34.032
flat angles C4'-P-C4' energy: -29.429
flat angles P-C4'-P energy: -20.021
tors. eta vs tors. theta energy: -45.648
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 288
Temperature: 1.150000
Total energy: -537.388923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.388923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.879775 (E_RNA)
where:
Base-Base interactions energy: -391.827
where: short stacking energy: -160.650
Base-Backbone interact. energy: -0.151
local terms energy: -145.902431
where:
bonds (distance) C4'-P energy: -23.882
bonds (distance) P-C4' energy: -26.474
flat angles C4'-P-C4' energy: -26.634
flat angles P-C4'-P energy: -18.775
tors. eta vs tors. theta energy: -50.137
Dist. restrs. and SS energy: 0.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 288
Temperature: 1.200000
Total energy: -510.087598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.087598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.304171 (E_RNA)
where:
Base-Base interactions energy: -362.911
where: short stacking energy: -137.623
Base-Backbone interact. energy: -0.097
local terms energy: -147.296060
where:
bonds (distance) C4'-P energy: -23.298
bonds (distance) P-C4' energy: -26.323
flat angles C4'-P-C4' energy: -29.578
flat angles P-C4'-P energy: -24.582
tors. eta vs tors. theta energy: -43.515
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 288
Temperature: 1.250000
Total energy: -506.987906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.987906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.323552 (E_RNA)
where:
Base-Base interactions energy: -364.046
where: short stacking energy: -137.288
Base-Backbone interact. energy: -0.006
local terms energy: -143.271618
where:
bonds (distance) C4'-P energy: -21.478
bonds (distance) P-C4' energy: -28.002
flat angles C4'-P-C4' energy: -27.970
flat angles P-C4'-P energy: -21.428
tors. eta vs tors. theta energy: -44.393
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 288
Temperature: 1.300000
Total energy: -499.677928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.677928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.707876 (E_RNA)
where:
Base-Base interactions energy: -359.658
where: short stacking energy: -135.331
Base-Backbone interact. energy: -0.002
local terms energy: -141.047309
where:
bonds (distance) C4'-P energy: -23.104
bonds (distance) P-C4' energy: -21.728
flat angles C4'-P-C4' energy: -29.965
flat angles P-C4'-P energy: -20.806
tors. eta vs tors. theta energy: -45.443
Dist. restrs. and SS energy: 1.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 288
Temperature: 1.350000
Total energy: -491.747396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.747396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.874851 (E_RNA)
where:
Base-Base interactions energy: -360.483
where: short stacking energy: -140.218
Base-Backbone interact. energy: 4.190
local terms energy: -135.581905
where:
bonds (distance) C4'-P energy: -24.416
bonds (distance) P-C4' energy: -21.488
flat angles C4'-P-C4' energy: -26.793
flat angles P-C4'-P energy: -19.921
tors. eta vs tors. theta energy: -42.963
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: 1, replica: 7
=====================================
Write number: 289
Temperature: 0.900000
Total energy: -560.441967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.441967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.626015 (E_RNA)
where:
Base-Base interactions energy: -394.100
where: short stacking energy: -158.289
Base-Backbone interact. energy: -0.001
local terms energy: -166.525343
where:
bonds (distance) C4'-P energy: -30.470
bonds (distance) P-C4' energy: -28.501
flat angles C4'-P-C4' energy: -32.652
flat angles P-C4'-P energy: -25.296
tors. eta vs tors. theta energy: -49.605
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 289
Temperature: 0.950000
Total energy: -560.177034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.177034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.520070 (E_RNA)
where:
Base-Base interactions energy: -398.383
where: short stacking energy: -157.774
Base-Backbone interact. energy: -0.161
local terms energy: -161.976255
where:
bonds (distance) C4'-P energy: -28.910
bonds (distance) P-C4' energy: -28.510
flat angles C4'-P-C4' energy: -33.063
flat angles P-C4'-P energy: -22.557
tors. eta vs tors. theta energy: -48.937
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 289
Temperature: 1.000000
Total energy: -549.603951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.603951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.063623 (E_RNA)
where:
Base-Base interactions energy: -391.445
where: short stacking energy: -153.071
Base-Backbone interact. energy: -0.003
local terms energy: -158.615498
where:
bonds (distance) C4'-P energy: -22.390
bonds (distance) P-C4' energy: -24.711
flat angles C4'-P-C4' energy: -31.836
flat angles P-C4'-P energy: -30.569
tors. eta vs tors. theta energy: -49.109
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 289
Temperature: 1.050000
Total energy: -542.253627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.253627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.347354 (E_RNA)
where:
Base-Base interactions energy: -390.352
where: short stacking energy: -152.844
Base-Backbone interact. energy: -0.010
local terms energy: -151.985396
where:
bonds (distance) C4'-P energy: -27.675
bonds (distance) P-C4' energy: -29.942
flat angles C4'-P-C4' energy: -29.573
flat angles P-C4'-P energy: -17.103
tors. eta vs tors. theta energy: -47.693
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: 5, replica: 4
=====================================
Write number: 289
Temperature: 1.100000
Total energy: -543.336843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.336843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.620503 (E_RNA)
where:
Base-Base interactions energy: -383.673
where: short stacking energy: -152.818
Base-Backbone interact. energy: -0.000
local terms energy: -159.947150
where:
bonds (distance) C4'-P energy: -26.036
bonds (distance) P-C4' energy: -30.105
flat angles C4'-P-C4' energy: -32.038
flat angles P-C4'-P energy: -19.993
tors. eta vs tors. theta energy: -51.776
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 289
Temperature: 1.150000
Total energy: -533.366342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.366342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.524315 (E_RNA)
where:
Base-Base interactions energy: -382.606
where: short stacking energy: -151.731
Base-Backbone interact. energy: -0.005
local terms energy: -150.922005
where:
bonds (distance) C4'-P energy: -19.466
bonds (distance) P-C4' energy: -29.011
flat angles C4'-P-C4' energy: -29.937
flat angles P-C4'-P energy: -22.917
tors. eta vs tors. theta energy: -49.591
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 289
Temperature: 1.200000
Total energy: -530.913400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.913400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.169054 (E_RNA)
where:
Base-Base interactions energy: -378.664
where: short stacking energy: -144.149
Base-Backbone interact. energy: -0.003
local terms energy: -152.502154
where:
bonds (distance) C4'-P energy: -21.921
bonds (distance) P-C4' energy: -29.687
flat angles C4'-P-C4' energy: -30.057
flat angles P-C4'-P energy: -24.531
tors. eta vs tors. theta energy: -46.305
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 289
Temperature: 1.250000
Total energy: -508.549890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.549890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.111909 (E_RNA)
where:
Base-Base interactions energy: -364.565
where: short stacking energy: -140.643
Base-Backbone interact. energy: -0.037
local terms energy: -144.510413
where:
bonds (distance) C4'-P energy: -24.126
bonds (distance) P-C4' energy: -26.059
flat angles C4'-P-C4' energy: -28.311
flat angles P-C4'-P energy: -21.378
tors. eta vs tors. theta energy: -44.636
Dist. restrs. and SS energy: 0.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 289
Temperature: 1.300000
Total energy: -501.650769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.650769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.091908 (E_RNA)
where:
Base-Base interactions energy: -374.068
where: short stacking energy: -146.816
Base-Backbone interact. energy: -0.021
local terms energy: -128.002743
where:
bonds (distance) C4'-P energy: -19.344
bonds (distance) P-C4' energy: -19.650
flat angles C4'-P-C4' energy: -25.966
flat angles P-C4'-P energy: -18.706
tors. eta vs tors. theta energy: -44.336
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 289
Temperature: 1.350000
Total energy: -488.372473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.372473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.049937 (E_RNA)
where:
Base-Base interactions energy: -349.175
where: short stacking energy: -139.002
Base-Backbone interact. energy: -0.003
local terms energy: -141.134577
where:
bonds (distance) C4'-P energy: -22.671
bonds (distance) P-C4' energy: -28.247
flat angles C4'-P-C4' energy: -28.728
flat angles P-C4'-P energy: -18.468
tors. eta vs tors. theta energy: -43.020
Dist. restrs. and SS energy: 1.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 290
Temperature: 0.900000
Total energy: -572.037011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.037011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.175414 (E_RNA)
where:
Base-Base interactions energy: -405.861
where: short stacking energy: -162.814
Base-Backbone interact. energy: -0.414
local terms energy: -165.900928
where:
bonds (distance) C4'-P energy: -27.582
bonds (distance) P-C4' energy: -29.743
flat angles C4'-P-C4' energy: -30.315
flat angles P-C4'-P energy: -29.207
tors. eta vs tors. theta energy: -49.054
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 290
Temperature: 0.950000
Total energy: -554.533544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.533544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.703153 (E_RNA)
where:
Base-Base interactions energy: -387.833
where: short stacking energy: -151.233
Base-Backbone interact. energy: -0.002
local terms energy: -166.868097
where:
bonds (distance) C4'-P energy: -30.395
bonds (distance) P-C4' energy: -30.777
flat angles C4'-P-C4' energy: -34.772
flat angles P-C4'-P energy: -26.634
tors. eta vs tors. theta energy: -44.291
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 290
Temperature: 1.000000
Total energy: -553.265736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.265736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.354066 (E_RNA)
where:
Base-Base interactions energy: -398.376
where: short stacking energy: -156.804
Base-Backbone interact. energy: -0.042
local terms energy: -154.935620
where:
bonds (distance) C4'-P energy: -22.707
bonds (distance) P-C4' energy: -24.440
flat angles C4'-P-C4' energy: -33.034
flat angles P-C4'-P energy: -26.341
tors. eta vs tors. theta energy: -48.414
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 290
Temperature: 1.050000
Total energy: -549.762845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.762845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.943711 (E_RNA)
where:
Base-Base interactions energy: -395.914
where: short stacking energy: -157.845
Base-Backbone interact. energy: -0.044
local terms energy: -155.634023
where:
bonds (distance) C4'-P energy: -29.387
bonds (distance) P-C4' energy: -25.415
flat angles C4'-P-C4' energy: -24.048
flat angles P-C4'-P energy: -26.847
tors. eta vs tors. theta energy: -49.937
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.648 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 290
Temperature: 1.100000
Total energy: -529.908157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.908157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.076672 (E_RNA)
where:
Base-Base interactions energy: -384.344
where: short stacking energy: -153.027
Base-Backbone interact. energy: -0.003
local terms energy: -146.176278
where:
bonds (distance) C4'-P energy: -21.681
bonds (distance) P-C4' energy: -29.342
flat angles C4'-P-C4' energy: -26.171
flat angles P-C4'-P energy: -20.810
tors. eta vs tors. theta energy: -48.172
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 290
Temperature: 1.150000
Total energy: -532.687386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.687386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.226049 (E_RNA)
where:
Base-Base interactions energy: -382.719
where: short stacking energy: -150.677
Base-Backbone interact. energy: -0.125
local terms energy: -151.254179
where:
bonds (distance) C4'-P energy: -28.699
bonds (distance) P-C4' energy: -27.496
flat angles C4'-P-C4' energy: -28.233
flat angles P-C4'-P energy: -22.466
tors. eta vs tors. theta energy: -44.360
Dist. restrs. and SS energy: 0.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.872 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 290
Temperature: 1.200000
Total energy: -508.261493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.261493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.696972 (E_RNA)
where:
Base-Base interactions energy: -367.612
where: short stacking energy: -144.012
Base-Backbone interact. energy: -0.049
local terms energy: -141.036394
where:
bonds (distance) C4'-P energy: -21.095
bonds (distance) P-C4' energy: -25.530
flat angles C4'-P-C4' energy: -28.844
flat angles P-C4'-P energy: -22.747
tors. eta vs tors. theta energy: -42.819
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: 10
=====================================
Write number: 290
Temperature: 1.250000
Total energy: -519.671702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.671702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.904392 (E_RNA)
where:
Base-Base interactions energy: -372.942
where: short stacking energy: -142.986
Base-Backbone interact. energy: -0.000
local terms energy: -146.962177
where:
bonds (distance) C4'-P energy: -22.919
bonds (distance) P-C4' energy: -21.247
flat angles C4'-P-C4' energy: -33.125
flat angles P-C4'-P energy: -21.719
tors. eta vs tors. theta energy: -47.952
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: 9, replica: 3
=====================================
Write number: 290
Temperature: 1.300000
Total energy: -500.241360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.241360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.869674 (E_RNA)
where:
Base-Base interactions energy: -374.119
where: short stacking energy: -142.885
Base-Backbone interact. energy: -0.049
local terms energy: -126.701462
where:
bonds (distance) C4'-P energy: -7.515
bonds (distance) P-C4' energy: -26.576
flat angles C4'-P-C4' energy: -27.540
flat angles P-C4'-P energy: -17.777
tors. eta vs tors. theta energy: -47.294
Dist. restrs. and SS energy: 0.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 290
Temperature: 1.350000
Total energy: -476.626013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.626013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.725926 (E_RNA)
where:
Base-Base interactions energy: -341.968
where: short stacking energy: -121.427
Base-Backbone interact. energy: -0.250
local terms energy: -134.869330
where:
bonds (distance) C4'-P energy: -26.244
bonds (distance) P-C4' energy: -20.647
flat angles C4'-P-C4' energy: -31.522
flat angles P-C4'-P energy: -20.432
tors. eta vs tors. theta energy: -36.024
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 291
Temperature: 0.900000
Total energy: -569.122712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.122712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.426833 (E_RNA)
where:
Base-Base interactions energy: -405.400
where: short stacking energy: -156.810
Base-Backbone interact. energy: -0.001
local terms energy: -164.025706
where:
bonds (distance) C4'-P energy: -28.425
bonds (distance) P-C4' energy: -30.198
flat angles C4'-P-C4' energy: -33.030
flat angles P-C4'-P energy: -23.546
tors. eta vs tors. theta energy: -48.827
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 291
Temperature: 0.950000
Total energy: -550.074156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.074156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.173452 (E_RNA)
where:
Base-Base interactions energy: -403.130
where: short stacking energy: -160.311
Base-Backbone interact. energy: -0.004
local terms energy: -147.038746
where:
bonds (distance) C4'-P energy: -21.443
bonds (distance) P-C4' energy: -23.345
flat angles C4'-P-C4' energy: -32.170
flat angles P-C4'-P energy: -21.278
tors. eta vs tors. theta energy: -48.803
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 291
Temperature: 1.000000
Total energy: -547.003349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.003349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.234139 (E_RNA)
where:
Base-Base interactions energy: -386.771
where: short stacking energy: -154.729
Base-Backbone interact. energy: -0.001
local terms energy: -160.462539
where:
bonds (distance) C4'-P energy: -31.314
bonds (distance) P-C4' energy: -26.931
flat angles C4'-P-C4' energy: -33.022
flat angles P-C4'-P energy: -23.492
tors. eta vs tors. theta energy: -45.704
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 291
Temperature: 1.050000
Total energy: -546.734487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.734487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.056521 (E_RNA)
where:
Base-Base interactions energy: -399.514
where: short stacking energy: -157.596
Base-Backbone interact. energy: -0.007
local terms energy: -147.536151
where:
bonds (distance) C4'-P energy: -25.110
bonds (distance) P-C4' energy: -30.684
flat angles C4'-P-C4' energy: -25.796
flat angles P-C4'-P energy: -19.268
tors. eta vs tors. theta energy: -46.678
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 291
Temperature: 1.100000
Total energy: -533.645727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.645727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.610839 (E_RNA)
where:
Base-Base interactions energy: -387.506
where: short stacking energy: -153.585
Base-Backbone interact. energy: -0.034
local terms energy: -147.071592
where:
bonds (distance) C4'-P energy: -24.376
bonds (distance) P-C4' energy: -25.213
flat angles C4'-P-C4' energy: -31.032
flat angles P-C4'-P energy: -18.256
tors. eta vs tors. theta energy: -48.194
Dist. restrs. and SS energy: 0.965 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 291
Temperature: 1.150000
Total energy: -523.970039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.970039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.488025 (E_RNA)
where:
Base-Base interactions energy: -374.880
where: short stacking energy: -152.956
Base-Backbone interact. energy: -0.002
local terms energy: -149.605623
where:
bonds (distance) C4'-P energy: -17.599
bonds (distance) P-C4' energy: -26.961
flat angles C4'-P-C4' energy: -31.176
flat angles P-C4'-P energy: -26.473
tors. eta vs tors. theta energy: -47.397
Dist. restrs. and SS energy: 0.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 291
Temperature: 1.200000
Total energy: -519.379078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.379078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.462277 (E_RNA)
where:
Base-Base interactions energy: -371.326
where: short stacking energy: -144.678
Base-Backbone interact. energy: -0.023
local terms energy: -148.113267
where:
bonds (distance) C4'-P energy: -23.083
bonds (distance) P-C4' energy: -27.635
flat angles C4'-P-C4' energy: -29.862
flat angles P-C4'-P energy: -22.109
tors. eta vs tors. theta energy: -45.424
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 291
Temperature: 1.250000
Total energy: -511.838386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.838386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.653461 (E_RNA)
where:
Base-Base interactions energy: -371.030
where: short stacking energy: -147.303
Base-Backbone interact. energy: -0.004
local terms energy: -141.619118
where:
bonds (distance) C4'-P energy: -21.049
bonds (distance) P-C4' energy: -23.389
flat angles C4'-P-C4' energy: -29.233
flat angles P-C4'-P energy: -22.541
tors. eta vs tors. theta energy: -45.408
Dist. restrs. and SS energy: 0.815 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 291
Temperature: 1.300000
Total energy: -516.957484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.957484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.096060 (E_RNA)
where:
Base-Base interactions energy: -372.041
where: short stacking energy: -143.235
Base-Backbone interact. energy: -0.014
local terms energy: -145.041774
where:
bonds (distance) C4'-P energy: -21.676
bonds (distance) P-C4' energy: -26.254
flat angles C4'-P-C4' energy: -28.589
flat angles P-C4'-P energy: -24.993
tors. eta vs tors. theta energy: -43.530
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: 10, replica: 9
=====================================
Write number: 291
Temperature: 1.350000
Total energy: -476.688195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.688195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.096339 (E_RNA)
where:
Base-Base interactions energy: -361.871
where: short stacking energy: -143.162
Base-Backbone interact. energy: -0.003
local terms energy: -116.285403
where:
bonds (distance) C4'-P energy: -17.374
bonds (distance) P-C4' energy: -13.348
flat angles C4'-P-C4' energy: -25.733
flat angles P-C4'-P energy: -16.992
tors. eta vs tors. theta energy: -42.838
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.064 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 292
Temperature: 0.900000
Total energy: -570.823633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.823633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.922166 (E_RNA)
where:
Base-Base interactions energy: -404.982
where: short stacking energy: -164.968
Base-Backbone interact. energy: -0.002
local terms energy: -165.937490
where:
bonds (distance) C4'-P energy: -29.108
bonds (distance) P-C4' energy: -27.499
flat angles C4'-P-C4' energy: -30.754
flat angles P-C4'-P energy: -25.450
tors. eta vs tors. theta energy: -53.126
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 292
Temperature: 0.950000
Total energy: -557.396720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.396720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.757070 (E_RNA)
where:
Base-Base interactions energy: -395.256
where: short stacking energy: -153.676
Base-Backbone interact. energy: -0.001
local terms energy: -162.500705
where:
bonds (distance) C4'-P energy: -27.800
bonds (distance) P-C4' energy: -31.900
flat angles C4'-P-C4' energy: -32.306
flat angles P-C4'-P energy: -25.809
tors. eta vs tors. theta energy: -44.686
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 292
Temperature: 1.000000
Total energy: -547.672459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.672459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.728796 (E_RNA)
where:
Base-Base interactions energy: -394.987
where: short stacking energy: -155.922
Base-Backbone interact. energy: -0.007
local terms energy: -152.735465
where:
bonds (distance) C4'-P energy: -27.709
bonds (distance) P-C4' energy: -26.607
flat angles C4'-P-C4' energy: -32.256
flat angles P-C4'-P energy: -19.659
tors. eta vs tors. theta energy: -46.504
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 292
Temperature: 1.050000
Total energy: -539.832723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.832723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.062205 (E_RNA)
where:
Base-Base interactions energy: -393.169
where: short stacking energy: -154.910
Base-Backbone interact. energy: -0.006
local terms energy: -146.887557
where:
bonds (distance) C4'-P energy: -17.708
bonds (distance) P-C4' energy: -23.215
flat angles C4'-P-C4' energy: -34.715
flat angles P-C4'-P energy: -26.208
tors. eta vs tors. theta energy: -45.043
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 292
Temperature: 1.100000
Total energy: -522.183124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.183124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.264073 (E_RNA)
where:
Base-Base interactions energy: -373.930
where: short stacking energy: -142.765
Base-Backbone interact. energy: -0.038
local terms energy: -148.295994
where:
bonds (distance) C4'-P energy: -28.056
bonds (distance) P-C4' energy: -31.935
flat angles C4'-P-C4' energy: -28.244
flat angles P-C4'-P energy: -19.522
tors. eta vs tors. theta energy: -40.538
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 292
Temperature: 1.150000
Total energy: -519.566505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.566505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.054447 (E_RNA)
where:
Base-Base interactions energy: -377.751
where: short stacking energy: -148.246
Base-Backbone interact. energy: -0.083
local terms energy: -142.220439
where:
bonds (distance) C4'-P energy: -22.626
bonds (distance) P-C4' energy: -20.770
flat angles C4'-P-C4' energy: -29.226
flat angles P-C4'-P energy: -22.424
tors. eta vs tors. theta energy: -47.174
Dist. restrs. and SS energy: 0.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 292
Temperature: 1.200000
Total energy: -497.467376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.467376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.709283 (E_RNA)
where:
Base-Base interactions energy: -360.091
where: short stacking energy: -138.700
Base-Backbone interact. energy: -0.018
local terms energy: -137.600320
where:
bonds (distance) C4'-P energy: -21.700
bonds (distance) P-C4' energy: -27.150
flat angles C4'-P-C4' energy: -25.193
flat angles P-C4'-P energy: -22.418
tors. eta vs tors. theta energy: -41.139
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 292
Temperature: 1.250000
Total energy: -516.332911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.332911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.719808 (E_RNA)
where:
Base-Base interactions energy: -375.766
where: short stacking energy: -142.001
Base-Backbone interact. energy: 2.623
local terms energy: -143.577323
where:
bonds (distance) C4'-P energy: -23.439
bonds (distance) P-C4' energy: -27.061
flat angles C4'-P-C4' energy: -26.786
flat angles P-C4'-P energy: -20.500
tors. eta vs tors. theta energy: -45.792
Dist. restrs. and SS energy: 0.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 292
Temperature: 1.300000
Total energy: -472.906294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.906294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.924519 (E_RNA)
where:
Base-Base interactions energy: -342.887
where: short stacking energy: -130.913
Base-Backbone interact. energy: -0.009
local terms energy: -131.029212
where:
bonds (distance) C4'-P energy: -19.631
bonds (distance) P-C4' energy: -24.509
flat angles C4'-P-C4' energy: -25.317
flat angles P-C4'-P energy: -22.630
tors. eta vs tors. theta energy: -38.942
Dist. restrs. and SS energy: 1.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 292
Temperature: 1.350000
Total energy: -483.926164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.926164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.294975 (E_RNA)
where:
Base-Base interactions energy: -347.780
where: short stacking energy: -132.796
Base-Backbone interact. energy: -0.031
local terms energy: -136.483797
where:
bonds (distance) C4'-P energy: -28.343
bonds (distance) P-C4' energy: -16.902
flat angles C4'-P-C4' energy: -28.050
flat angles P-C4'-P energy: -21.418
tors. eta vs tors. theta energy: -41.772
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 293
Temperature: 0.900000
Total energy: -565.898429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.898429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.007709 (E_RNA)
where:
Base-Base interactions energy: -405.240
where: short stacking energy: -161.219
Base-Backbone interact. energy: -0.003
local terms energy: -160.765078
where:
bonds (distance) C4'-P energy: -26.801
bonds (distance) P-C4' energy: -31.102
flat angles C4'-P-C4' energy: -30.641
flat angles P-C4'-P energy: -21.241
tors. eta vs tors. theta energy: -50.981
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 293
Temperature: 0.950000
Total energy: -559.678500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.678500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.772881 (E_RNA)
where:
Base-Base interactions energy: -397.653
where: short stacking energy: -155.789
Base-Backbone interact. energy: -0.012
local terms energy: -162.330072
where:
bonds (distance) C4'-P energy: -25.145
bonds (distance) P-C4' energy: -31.133
flat angles C4'-P-C4' energy: -33.852
flat angles P-C4'-P energy: -21.169
tors. eta vs tors. theta energy: -51.031
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 293
Temperature: 1.000000
Total energy: -550.946854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.946854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.080295 (E_RNA)
where:
Base-Base interactions energy: -390.934
where: short stacking energy: -151.634
Base-Backbone interact. energy: -0.037
local terms energy: -160.109530
where:
bonds (distance) C4'-P energy: -25.849
bonds (distance) P-C4' energy: -31.234
flat angles C4'-P-C4' energy: -34.335
flat angles P-C4'-P energy: -25.528
tors. eta vs tors. theta energy: -43.163
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 293
Temperature: 1.050000
Total energy: -545.275740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.275740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.583213 (E_RNA)
where:
Base-Base interactions energy: -385.503
where: short stacking energy: -149.915
Base-Backbone interact. energy: -0.332
local terms energy: -159.749135
where:
bonds (distance) C4'-P energy: -30.483
bonds (distance) P-C4' energy: -25.554
flat angles C4'-P-C4' energy: -33.445
flat angles P-C4'-P energy: -21.568
tors. eta vs tors. theta energy: -48.700
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 293
Temperature: 1.100000
Total energy: -534.894653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.894653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.028231 (E_RNA)
where:
Base-Base interactions energy: -380.914
where: short stacking energy: -154.534
Base-Backbone interact. energy: -0.001
local terms energy: -154.113366
where:
bonds (distance) C4'-P energy: -26.235
bonds (distance) P-C4' energy: -29.276
flat angles C4'-P-C4' energy: -26.707
flat angles P-C4'-P energy: -21.915
tors. eta vs tors. theta energy: -49.980
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 293
Temperature: 1.150000
Total energy: -526.698880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.698880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.807081 (E_RNA)
where:
Base-Base interactions energy: -378.476
where: short stacking energy: -150.818
Base-Backbone interact. energy: -0.003
local terms energy: -149.289880
where:
bonds (distance) C4'-P energy: -20.827
bonds (distance) P-C4' energy: -18.417
flat angles C4'-P-C4' energy: -35.673
flat angles P-C4'-P energy: -27.977
tors. eta vs tors. theta energy: -46.396
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.962 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 293
Temperature: 1.200000
Total energy: -506.920380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.920380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.178961 (E_RNA)
where:
Base-Base interactions energy: -370.323
where: short stacking energy: -145.349
Base-Backbone interact. energy: -0.178
local terms energy: -136.677974
where:
bonds (distance) C4'-P energy: -24.968
bonds (distance) P-C4' energy: -19.672
flat angles C4'-P-C4' energy: -25.334
flat angles P-C4'-P energy: -20.138
tors. eta vs tors. theta energy: -46.566
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 293
Temperature: 1.250000
Total energy: -527.557473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.557473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.810984 (E_RNA)
where:
Base-Base interactions energy: -380.030
where: short stacking energy: -152.165
Base-Backbone interact. energy: -0.281
local terms energy: -147.499741
where:
bonds (distance) C4'-P energy: -25.573
bonds (distance) P-C4' energy: -24.250
flat angles C4'-P-C4' energy: -29.365
flat angles P-C4'-P energy: -20.127
tors. eta vs tors. theta energy: -48.184
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 293
Temperature: 1.300000
Total energy: -501.076632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.076632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.765830 (E_RNA)
where:
Base-Base interactions energy: -362.537
where: short stacking energy: -136.229
Base-Backbone interact. energy: -0.066
local terms energy: -139.162501
where:
bonds (distance) C4'-P energy: -26.445
bonds (distance) P-C4' energy: -26.381
flat angles C4'-P-C4' energy: -27.868
flat angles P-C4'-P energy: -18.678
tors. eta vs tors. theta energy: -39.790
Dist. restrs. and SS energy: 0.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 293
Temperature: 1.350000
Total energy: -479.059760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.059760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.454283 (E_RNA)
where:
Base-Base interactions energy: -359.545
where: short stacking energy: -142.929
Base-Backbone interact. energy: -0.414
local terms energy: -119.494317
where:
bonds (distance) C4'-P energy: -19.239
bonds (distance) P-C4' energy: -17.849
flat angles C4'-P-C4' energy: -27.859
flat angles P-C4'-P energy: -12.541
tors. eta vs tors. theta energy: -42.007
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 294
Temperature: 0.900000
Total energy: -564.249408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.249408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.412139 (E_RNA)
where:
Base-Base interactions energy: -406.027
where: short stacking energy: -161.803
Base-Backbone interact. energy: -0.239
local terms energy: -158.176721
where:
bonds (distance) C4'-P energy: -28.549
bonds (distance) P-C4' energy: -25.535
flat angles C4'-P-C4' energy: -32.671
flat angles P-C4'-P energy: -19.866
tors. eta vs tors. theta energy: -51.555
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 294
Temperature: 0.950000
Total energy: -563.128313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.128313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.677638 (E_RNA)
where:
Base-Base interactions energy: -397.921
where: short stacking energy: -159.158
Base-Backbone interact. energy: -0.003
local terms energy: -166.089262
where:
bonds (distance) C4'-P energy: -23.554
bonds (distance) P-C4' energy: -30.234
flat angles C4'-P-C4' energy: -34.463
flat angles P-C4'-P energy: -28.311
tors. eta vs tors. theta energy: -49.529
Dist. restrs. and SS energy: 0.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 294
Temperature: 1.000000
Total energy: -545.257499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.257499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.427446 (E_RNA)
where:
Base-Base interactions energy: -395.674
where: short stacking energy: -149.392
Base-Backbone interact. energy: -0.003
local terms energy: -149.750307
where:
bonds (distance) C4'-P energy: -28.043
bonds (distance) P-C4' energy: -24.050
flat angles C4'-P-C4' energy: -25.798
flat angles P-C4'-P energy: -27.962
tors. eta vs tors. theta energy: -43.898
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 294
Temperature: 1.050000
Total energy: -555.547341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.547341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.853869 (E_RNA)
where:
Base-Base interactions energy: -392.199
where: short stacking energy: -155.957
Base-Backbone interact. energy: -0.002
local terms energy: -163.653387
where:
bonds (distance) C4'-P energy: -27.843
bonds (distance) P-C4' energy: -32.854
flat angles C4'-P-C4' energy: -32.388
flat angles P-C4'-P energy: -21.989
tors. eta vs tors. theta energy: -48.579
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 294
Temperature: 1.100000
Total energy: -531.627234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.627234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.977508 (E_RNA)
where:
Base-Base interactions energy: -386.496
where: short stacking energy: -155.311
Base-Backbone interact. energy: -0.124
local terms energy: -145.683780
where:
bonds (distance) C4'-P energy: -28.551
bonds (distance) P-C4' energy: -22.466
flat angles C4'-P-C4' energy: -30.703
flat angles P-C4'-P energy: -18.139
tors. eta vs tors. theta energy: -45.825
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 294
Temperature: 1.150000
Total energy: -514.027768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.027768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.575205 (E_RNA)
where:
Base-Base interactions energy: -372.183
where: short stacking energy: -145.004
Base-Backbone interact. energy: -0.006
local terms energy: -143.119040
where:
bonds (distance) C4'-P energy: -22.973
bonds (distance) P-C4' energy: -26.470
flat angles C4'-P-C4' energy: -30.788
flat angles P-C4'-P energy: -16.972
tors. eta vs tors. theta energy: -45.916
Dist. restrs. and SS energy: 0.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.733 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 294
Temperature: 1.200000
Total energy: -521.971250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.971250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.648010 (E_RNA)
where:
Base-Base interactions energy: -372.533
where: short stacking energy: -147.682
Base-Backbone interact. energy: -0.008
local terms energy: -150.261270
where:
bonds (distance) C4'-P energy: -21.201
bonds (distance) P-C4' energy: -28.351
flat angles C4'-P-C4' energy: -29.987
flat angles P-C4'-P energy: -24.849
tors. eta vs tors. theta energy: -45.873
Dist. restrs. and SS energy: 0.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 294
Temperature: 1.250000
Total energy: -501.219110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.219110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.518464 (E_RNA)
where:
Base-Base interactions energy: -360.289
where: short stacking energy: -130.956
Base-Backbone interact. energy: -0.389
local terms energy: -140.840842
where:
bonds (distance) C4'-P energy: -21.302
bonds (distance) P-C4' energy: -25.303
flat angles C4'-P-C4' energy: -28.424
flat angles P-C4'-P energy: -22.984
tors. eta vs tors. theta energy: -42.827
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 294
Temperature: 1.300000
Total energy: -513.736439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.736439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.162069 (E_RNA)
where:
Base-Base interactions energy: -371.364
where: short stacking energy: -134.897
Base-Backbone interact. energy: -0.086
local terms energy: -142.711584
where:
bonds (distance) C4'-P energy: -27.897
bonds (distance) P-C4' energy: -26.600
flat angles C4'-P-C4' energy: -27.331
flat angles P-C4'-P energy: -16.362
tors. eta vs tors. theta energy: -44.523
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: 9
=====================================
Write number: 294
Temperature: 1.350000
Total energy: -488.201977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.201977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.332200 (E_RNA)
where:
Base-Base interactions energy: -357.129
where: short stacking energy: -132.922
Base-Backbone interact. energy: -0.056
local terms energy: -131.146531
where:
bonds (distance) C4'-P energy: -21.421
bonds (distance) P-C4' energy: -19.746
flat angles C4'-P-C4' energy: -29.099
flat angles P-C4'-P energy: -17.272
tors. eta vs tors. theta energy: -43.609
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 295
Temperature: 0.900000
Total energy: -569.615459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.615459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.809888 (E_RNA)
where:
Base-Base interactions energy: -408.861
where: short stacking energy: -164.508
Base-Backbone interact. energy: -0.001
local terms energy: -160.947942
where:
bonds (distance) C4'-P energy: -27.484
bonds (distance) P-C4' energy: -28.476
flat angles C4'-P-C4' energy: -27.891
flat angles P-C4'-P energy: -26.874
tors. eta vs tors. theta energy: -50.223
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 295
Temperature: 0.950000
Total energy: -562.085879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.085879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.258261 (E_RNA)
where:
Base-Base interactions energy: -396.684
where: short stacking energy: -158.167
Base-Backbone interact. energy: -0.002
local terms energy: -165.610843
where:
bonds (distance) C4'-P energy: -28.973
bonds (distance) P-C4' energy: -32.062
flat angles C4'-P-C4' energy: -34.249
flat angles P-C4'-P energy: -22.659
tors. eta vs tors. theta energy: -47.669
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 295
Temperature: 1.000000
Total energy: -540.750188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.750188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.077344 (E_RNA)
where:
Base-Base interactions energy: -395.860
where: short stacking energy: -153.414
Base-Backbone interact. energy: -0.323
local terms energy: -145.818142
where:
bonds (distance) C4'-P energy: -24.153
bonds (distance) P-C4' energy: -19.245
flat angles C4'-P-C4' energy: -31.050
flat angles P-C4'-P energy: -21.497
tors. eta vs tors. theta energy: -49.873
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.923 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 295
Temperature: 1.050000
Total energy: -544.920354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.920354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.393681 (E_RNA)
where:
Base-Base interactions energy: -394.098
where: short stacking energy: -157.401
Base-Backbone interact. energy: -0.031
local terms energy: -151.265101
where:
bonds (distance) C4'-P energy: -24.396
bonds (distance) P-C4' energy: -28.100
flat angles C4'-P-C4' energy: -30.215
flat angles P-C4'-P energy: -20.415
tors. eta vs tors. theta energy: -48.140
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 295
Temperature: 1.100000
Total energy: -540.054955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.054955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.374852 (E_RNA)
where:
Base-Base interactions energy: -386.628
where: short stacking energy: -150.334
Base-Backbone interact. energy: -0.239
local terms energy: -153.507637
where:
bonds (distance) C4'-P energy: -24.640
bonds (distance) P-C4' energy: -24.536
flat angles C4'-P-C4' energy: -33.097
flat angles P-C4'-P energy: -22.160
tors. eta vs tors. theta energy: -49.075
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 295
Temperature: 1.150000
Total energy: -529.328070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.328070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.907281 (E_RNA)
where:
Base-Base interactions energy: -372.013
where: short stacking energy: -146.747
Base-Backbone interact. energy: -0.018
local terms energy: -157.876337
where:
bonds (distance) C4'-P energy: -26.980
bonds (distance) P-C4' energy: -32.968
flat angles C4'-P-C4' energy: -32.351
flat angles P-C4'-P energy: -17.513
tors. eta vs tors. theta energy: -48.064
Dist. restrs. and SS energy: 0.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 295
Temperature: 1.200000
Total energy: -510.943256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.943256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.314955 (E_RNA)
where:
Base-Base interactions energy: -376.163
where: short stacking energy: -146.158
Base-Backbone interact. energy: -0.005
local terms energy: -135.146979
where:
bonds (distance) C4'-P energy: -23.670
bonds (distance) P-C4' energy: -11.452
flat angles C4'-P-C4' energy: -31.324
flat angles P-C4'-P energy: -20.774
tors. eta vs tors. theta energy: -47.927
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 295
Temperature: 1.250000
Total energy: -507.202414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.202414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.486245 (E_RNA)
where:
Base-Base interactions energy: -360.152
where: short stacking energy: -135.888
Base-Backbone interact. energy: -0.003
local terms energy: -147.331495
where:
bonds (distance) C4'-P energy: -26.146
bonds (distance) P-C4' energy: -28.799
flat angles C4'-P-C4' energy: -32.070
flat angles P-C4'-P energy: -13.742
tors. eta vs tors. theta energy: -46.575
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 295
Temperature: 1.300000
Total energy: -492.208797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.208797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.486183 (E_RNA)
where:
Base-Base interactions energy: -357.409
where: short stacking energy: -141.657
Base-Backbone interact. energy: -0.145
local terms energy: -135.698812
where:
bonds (distance) C4'-P energy: -22.869
bonds (distance) P-C4' energy: -25.731
flat angles C4'-P-C4' energy: -27.289
flat angles P-C4'-P energy: -17.848
tors. eta vs tors. theta energy: -41.961
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.767 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 295
Temperature: 1.350000
Total energy: -494.157724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.157724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.478336 (E_RNA)
where:
Base-Base interactions energy: -352.176
where: short stacking energy: -129.579
Base-Backbone interact. energy: -0.044
local terms energy: -142.420071
where:
bonds (distance) C4'-P energy: -28.158
bonds (distance) P-C4' energy: -23.568
flat angles C4'-P-C4' energy: -30.047
flat angles P-C4'-P energy: -15.833
tors. eta vs tors. theta energy: -44.815
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 296
Temperature: 0.900000
Total energy: -578.411328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.411328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.661171 (E_RNA)
where:
Base-Base interactions energy: -411.288
where: short stacking energy: -162.859
Base-Backbone interact. energy: -0.000
local terms energy: -167.515406
where:
bonds (distance) C4'-P energy: -24.072
bonds (distance) P-C4' energy: -33.009
flat angles C4'-P-C4' energy: -30.510
flat angles P-C4'-P energy: -27.165
tors. eta vs tors. theta energy: -52.760
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 296
Temperature: 0.950000
Total energy: -561.116344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.116344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.422930 (E_RNA)
where:
Base-Base interactions energy: -400.311
where: short stacking energy: -163.018
Base-Backbone interact. energy: -0.061
local terms energy: -161.051190
where:
bonds (distance) C4'-P energy: -24.013
bonds (distance) P-C4' energy: -27.550
flat angles C4'-P-C4' energy: -35.082
flat angles P-C4'-P energy: -24.338
tors. eta vs tors. theta energy: -50.069
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 296
Temperature: 1.000000
Total energy: -540.144325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.144325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.578934 (E_RNA)
where:
Base-Base interactions energy: -382.706
where: short stacking energy: -151.569
Base-Backbone interact. energy: -0.011
local terms energy: -157.862111
where:
bonds (distance) C4'-P energy: -26.189
bonds (distance) P-C4' energy: -29.850
flat angles C4'-P-C4' energy: -30.260
flat angles P-C4'-P energy: -24.630
tors. eta vs tors. theta energy: -46.934
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 296
Temperature: 1.050000
Total energy: -535.966266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.966266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.283421 (E_RNA)
where:
Base-Base interactions energy: -389.319
where: short stacking energy: -152.531
Base-Backbone interact. energy: -0.373
local terms energy: -146.590566
where:
bonds (distance) C4'-P energy: -25.810
bonds (distance) P-C4' energy: -23.608
flat angles C4'-P-C4' energy: -27.943
flat angles P-C4'-P energy: -21.710
tors. eta vs tors. theta energy: -47.518
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 296
Temperature: 1.100000
Total energy: -532.319004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.319004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.589179 (E_RNA)
where:
Base-Base interactions energy: -385.531
where: short stacking energy: -152.551
Base-Backbone interact. energy: -0.004
local terms energy: -147.054487
where:
bonds (distance) C4'-P energy: -17.053
bonds (distance) P-C4' energy: -25.065
flat angles C4'-P-C4' energy: -32.155
flat angles P-C4'-P energy: -24.066
tors. eta vs tors. theta energy: -48.717
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: 296
Temperature: 1.150000
Total energy: -522.720180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.720180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.295598 (E_RNA)
where:
Base-Base interactions energy: -386.013
where: short stacking energy: -151.033
Base-Backbone interact. energy: -0.010
local terms energy: -137.272853
where:
bonds (distance) C4'-P energy: -17.334
bonds (distance) P-C4' energy: -22.136
flat angles C4'-P-C4' energy: -28.311
flat angles P-C4'-P energy: -19.993
tors. eta vs tors. theta energy: -49.499
Dist. restrs. and SS energy: 0.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 296
Temperature: 1.200000
Total energy: -509.941547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.941547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.097119 (E_RNA)
where:
Base-Base interactions energy: -364.697
where: short stacking energy: -140.125
Base-Backbone interact. energy: -0.003
local terms energy: -145.529425
where:
bonds (distance) C4'-P energy: -23.518
bonds (distance) P-C4' energy: -26.378
flat angles C4'-P-C4' energy: -28.533
flat angles P-C4'-P energy: -24.349
tors. eta vs tors. theta energy: -42.751
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 296
Temperature: 1.250000
Total energy: -516.396359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.396359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.729726 (E_RNA)
where:
Base-Base interactions energy: -374.631
where: short stacking energy: -147.800
Base-Backbone interact. energy: -0.022
local terms energy: -142.076677
where:
bonds (distance) C4'-P energy: -23.568
bonds (distance) P-C4' energy: -22.787
flat angles C4'-P-C4' energy: -28.203
flat angles P-C4'-P energy: -22.308
tors. eta vs tors. theta energy: -45.210
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 296
Temperature: 1.300000
Total energy: -510.931106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.931106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.159167 (E_RNA)
where:
Base-Base interactions energy: -365.811
where: short stacking energy: -140.659
Base-Backbone interact. energy: -0.051
local terms energy: -145.296814
where:
bonds (distance) C4'-P energy: -25.241
bonds (distance) P-C4' energy: -23.014
flat angles C4'-P-C4' energy: -30.177
flat angles P-C4'-P energy: -21.918
tors. eta vs tors. theta energy: -44.946
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 296
Temperature: 1.350000
Total energy: -495.610483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.610483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.174688 (E_RNA)
where:
Base-Base interactions energy: -367.110
where: short stacking energy: -142.426
Base-Backbone interact. energy: -0.031
local terms energy: -132.207785
where:
bonds (distance) C4'-P energy: -19.290
bonds (distance) P-C4' energy: -22.048
flat angles C4'-P-C4' energy: -25.628
flat angles P-C4'-P energy: -19.332
tors. eta vs tors. theta energy: -45.909
Dist. restrs. and SS energy: 3.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 297
Temperature: 0.900000
Total energy: -566.840898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.840898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.264335 (E_RNA)
where:
Base-Base interactions energy: -398.667
where: short stacking energy: -157.847
Base-Backbone interact. energy: -0.001
local terms energy: -170.284461
where:
bonds (distance) C4'-P energy: -33.537
bonds (distance) P-C4' energy: -33.289
flat angles C4'-P-C4' energy: -33.282
flat angles P-C4'-P energy: -21.295
tors. eta vs tors. theta energy: -48.881
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.688 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 297
Temperature: 0.950000
Total energy: -556.243035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.243035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.544050 (E_RNA)
where:
Base-Base interactions energy: -389.417
where: short stacking energy: -155.741
Base-Backbone interact. energy: -0.004
local terms energy: -167.123260
where:
bonds (distance) C4'-P energy: -29.447
bonds (distance) P-C4' energy: -31.283
flat angles C4'-P-C4' energy: -35.248
flat angles P-C4'-P energy: -24.930
tors. eta vs tors. theta energy: -46.216
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 297
Temperature: 1.000000
Total energy: -557.398141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.398141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.631379 (E_RNA)
where:
Base-Base interactions energy: -393.622
where: short stacking energy: -155.450
Base-Backbone interact. energy: -0.011
local terms energy: -164.264530
where:
bonds (distance) C4'-P energy: -31.663
bonds (distance) P-C4' energy: -25.508
flat angles C4'-P-C4' energy: -32.081
flat angles P-C4'-P energy: -25.315
tors. eta vs tors. theta energy: -49.698
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 297
Temperature: 1.050000
Total energy: -544.395292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.395292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.479956 (E_RNA)
where:
Base-Base interactions energy: -395.544
where: short stacking energy: -157.177
Base-Backbone interact. energy: -0.002
local terms energy: -149.106775
where:
bonds (distance) C4'-P energy: -22.760
bonds (distance) P-C4' energy: -27.576
flat angles C4'-P-C4' energy: -34.341
flat angles P-C4'-P energy: -18.572
tors. eta vs tors. theta energy: -45.858
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 297
Temperature: 1.100000
Total energy: -539.144878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.144878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.226348 (E_RNA)
where:
Base-Base interactions energy: -384.116
where: short stacking energy: -155.995
Base-Backbone interact. energy: -0.040
local terms energy: -155.070764
where:
bonds (distance) C4'-P energy: -29.246
bonds (distance) P-C4' energy: -27.513
flat angles C4'-P-C4' energy: -28.706
flat angles P-C4'-P energy: -21.458
tors. eta vs tors. theta energy: -48.148
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 297
Temperature: 1.150000
Total energy: -534.629392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.629392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.907141 (E_RNA)
where:
Base-Base interactions energy: -377.636
where: short stacking energy: -146.100
Base-Backbone interact. energy: -0.031
local terms energy: -157.239374
where:
bonds (distance) C4'-P energy: -22.531
bonds (distance) P-C4' energy: -33.306
flat angles C4'-P-C4' energy: -32.518
flat angles P-C4'-P energy: -22.736
tors. eta vs tors. theta energy: -46.148
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 297
Temperature: 1.200000
Total energy: -531.268665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.268665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.714972 (E_RNA)
where:
Base-Base interactions energy: -387.620
where: short stacking energy: -152.563
Base-Backbone interact. energy: -0.011
local terms energy: -144.084260
where:
bonds (distance) C4'-P energy: -16.472
bonds (distance) P-C4' energy: -22.509
flat angles C4'-P-C4' energy: -32.564
flat angles P-C4'-P energy: -24.018
tors. eta vs tors. theta energy: -48.521
Dist. restrs. and SS energy: 0.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 297
Temperature: 1.250000
Total energy: -517.073608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.073608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.220939 (E_RNA)
where:
Base-Base interactions energy: -380.894
where: short stacking energy: -146.178
Base-Backbone interact. energy: -0.030
local terms energy: -136.296195
where:
bonds (distance) C4'-P energy: -15.997
bonds (distance) P-C4' energy: -23.579
flat angles C4'-P-C4' energy: -33.414
flat angles P-C4'-P energy: -18.547
tors. eta vs tors. theta energy: -44.760
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: 9, replica: 9
=====================================
Write number: 297
Temperature: 1.300000
Total energy: -486.344837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.344837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.770796 (E_RNA)
where:
Base-Base interactions energy: -360.826
where: short stacking energy: -137.235
Base-Backbone interact. energy: -0.360
local terms energy: -125.585030
where:
bonds (distance) C4'-P energy: -18.707
bonds (distance) P-C4' energy: -11.312
flat angles C4'-P-C4' energy: -29.544
flat angles P-C4'-P energy: -22.212
tors. eta vs tors. theta energy: -43.810
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: 3
=====================================
Write number: 297
Temperature: 1.350000
Total energy: -489.358955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.358955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.144530 (E_RNA)
where:
Base-Base interactions energy: -350.301
where: short stacking energy: -136.431
Base-Backbone interact. energy: -0.064
local terms energy: -139.779968
where:
bonds (distance) C4'-P energy: -26.118
bonds (distance) P-C4' energy: -22.167
flat angles C4'-P-C4' energy: -24.198
flat angles P-C4'-P energy: -23.064
tors. eta vs tors. theta energy: -44.233
Dist. restrs. and SS energy: 0.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 298
Temperature: 0.900000
Total energy: -571.635017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.635017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.807589 (E_RNA)
where:
Base-Base interactions energy: -411.150
where: short stacking energy: -164.791
Base-Backbone interact. energy: -0.122
local terms energy: -160.535808
where:
bonds (distance) C4'-P energy: -27.485
bonds (distance) P-C4' energy: -25.885
flat angles C4'-P-C4' energy: -33.571
flat angles P-C4'-P energy: -23.969
tors. eta vs tors. theta energy: -49.627
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 298
Temperature: 0.950000
Total energy: -549.315197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.315197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.416945 (E_RNA)
where:
Base-Base interactions energy: -389.725
where: short stacking energy: -148.516
Base-Backbone interact. energy: -0.009
local terms energy: -159.854199
where:
bonds (distance) C4'-P energy: -27.143
bonds (distance) P-C4' energy: -29.554
flat angles C4'-P-C4' energy: -31.271
flat angles P-C4'-P energy: -24.682
tors. eta vs tors. theta energy: -47.204
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 298
Temperature: 1.000000
Total energy: -545.887484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.887484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.280888 (E_RNA)
where:
Base-Base interactions energy: -391.599
where: short stacking energy: -152.989
Base-Backbone interact. energy: -0.015
local terms energy: -154.667011
where:
bonds (distance) C4'-P energy: -25.195
bonds (distance) P-C4' energy: -32.859
flat angles C4'-P-C4' energy: -31.183
flat angles P-C4'-P energy: -16.624
tors. eta vs tors. theta energy: -48.806
Dist. restrs. and SS energy: 0.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 298
Temperature: 1.050000
Total energy: -538.105350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.105350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.368913 (E_RNA)
where:
Base-Base interactions energy: -380.213
where: short stacking energy: -148.803
Base-Backbone interact. energy: -0.004
local terms energy: -159.343344
where:
bonds (distance) C4'-P energy: -29.440
bonds (distance) P-C4' energy: -23.556
flat angles C4'-P-C4' energy: -34.392
flat angles P-C4'-P energy: -23.921
tors. eta vs tors. theta energy: -48.035
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.192 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 298
Temperature: 1.100000
Total energy: -514.049533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.049533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.353247 (E_RNA)
where:
Base-Base interactions energy: -365.992
where: short stacking energy: -135.507
Base-Backbone interact. energy: -0.006
local terms energy: -148.354661
where:
bonds (distance) C4'-P energy: -27.224
bonds (distance) P-C4' energy: -27.303
flat angles C4'-P-C4' energy: -29.280
flat angles P-C4'-P energy: -21.405
tors. eta vs tors. theta energy: -43.143
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 298
Temperature: 1.150000
Total energy: -531.204193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.204193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.404394 (E_RNA)
where:
Base-Base interactions energy: -375.272
where: short stacking energy: -148.362
Base-Backbone interact. energy: -0.003
local terms energy: -156.128817
where:
bonds (distance) C4'-P energy: -26.498
bonds (distance) P-C4' energy: -26.059
flat angles C4'-P-C4' energy: -32.733
flat angles P-C4'-P energy: -23.502
tors. eta vs tors. theta energy: -47.336
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: 10
=====================================
Write number: 298
Temperature: 1.200000
Total energy: -517.476210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.476210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.877558 (E_RNA)
where:
Base-Base interactions energy: -373.889
where: short stacking energy: -149.303
Base-Backbone interact. energy: -0.031
local terms energy: -143.958125
where:
bonds (distance) C4'-P energy: -15.859
bonds (distance) P-C4' energy: -27.365
flat angles C4'-P-C4' energy: -31.167
flat angles P-C4'-P energy: -22.963
tors. eta vs tors. theta energy: -46.604
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: 4
=====================================
Write number: 298
Temperature: 1.250000
Total energy: -519.324608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.324608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.668198 (E_RNA)
where:
Base-Base interactions energy: -370.082
where: short stacking energy: -144.157
Base-Backbone interact. energy: -0.052
local terms energy: -149.534614
where:
bonds (distance) C4'-P energy: -26.078
bonds (distance) P-C4' energy: -22.551
flat angles C4'-P-C4' energy: -31.122
flat angles P-C4'-P energy: -20.755
tors. eta vs tors. theta energy: -49.030
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 298
Temperature: 1.300000
Total energy: -495.263315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.263315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.491827 (E_RNA)
where:
Base-Base interactions energy: -371.148
where: short stacking energy: -139.049
Base-Backbone interact. energy: -0.098
local terms energy: -124.245792
where:
bonds (distance) C4'-P energy: -16.614
bonds (distance) P-C4' energy: -25.399
flat angles C4'-P-C4' energy: -24.366
flat angles P-C4'-P energy: -13.654
tors. eta vs tors. theta energy: -44.213
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 298
Temperature: 1.350000
Total energy: -479.790352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.790352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.508694 (E_RNA)
where:
Base-Base interactions energy: -337.388
where: short stacking energy: -134.604
Base-Backbone interact. energy: -0.078
local terms energy: -143.042498
where:
bonds (distance) C4'-P energy: -22.778
bonds (distance) P-C4' energy: -23.975
flat angles C4'-P-C4' energy: -32.042
flat angles P-C4'-P energy: -20.515
tors. eta vs tors. theta energy: -43.733
Dist. restrs. and SS energy: 0.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 299
Temperature: 0.900000
Total energy: -569.294673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.294673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.425774 (E_RNA)
where:
Base-Base interactions energy: -398.649
where: short stacking energy: -159.314
Base-Backbone interact. energy: -0.016
local terms energy: -170.760783
where:
bonds (distance) C4'-P energy: -29.005
bonds (distance) P-C4' energy: -31.200
flat angles C4'-P-C4' energy: -34.467
flat angles P-C4'-P energy: -26.496
tors. eta vs tors. theta energy: -49.593
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 299
Temperature: 0.950000
Total energy: -551.463424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.463424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.747814 (E_RNA)
where:
Base-Base interactions energy: -392.695
where: short stacking energy: -156.960
Base-Backbone interact. energy: -0.044
local terms energy: -159.155265
where:
bonds (distance) C4'-P energy: -29.920
bonds (distance) P-C4' energy: -23.862
flat angles C4'-P-C4' energy: -32.273
flat angles P-C4'-P energy: -23.571
tors. eta vs tors. theta energy: -49.529
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 299
Temperature: 1.000000
Total energy: -558.129879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.129879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.273816 (E_RNA)
where:
Base-Base interactions energy: -394.173
where: short stacking energy: -154.005
Base-Backbone interact. energy: -0.019
local terms energy: -164.600289
where:
bonds (distance) C4'-P energy: -28.090
bonds (distance) P-C4' energy: -33.282
flat angles C4'-P-C4' energy: -31.861
flat angles P-C4'-P energy: -24.638
tors. eta vs tors. theta energy: -46.731
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 299
Temperature: 1.050000
Total energy: -536.904487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.904487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.114420 (E_RNA)
where:
Base-Base interactions energy: -384.444
where: short stacking energy: -152.157
Base-Backbone interact. energy: -0.007
local terms energy: -152.663558
where:
bonds (distance) C4'-P energy: -21.222
bonds (distance) P-C4' energy: -28.431
flat angles C4'-P-C4' energy: -31.712
flat angles P-C4'-P energy: -24.264
tors. eta vs tors. theta energy: -47.035
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 299
Temperature: 1.100000
Total energy: -530.322838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.322838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.923183 (E_RNA)
where:
Base-Base interactions energy: -387.614
where: short stacking energy: -154.987
Base-Backbone interact. energy: -0.016
local terms energy: -143.293557
where:
bonds (distance) C4'-P energy: -21.125
bonds (distance) P-C4' energy: -23.434
flat angles C4'-P-C4' energy: -27.037
flat angles P-C4'-P energy: -24.912
tors. eta vs tors. theta energy: -46.785
Dist. restrs. and SS energy: 0.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 299
Temperature: 1.150000
Total energy: -510.745119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.745119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.983802 (E_RNA)
where:
Base-Base interactions energy: -363.087
where: short stacking energy: -137.057
Base-Backbone interact. energy: -0.421
local terms energy: -147.476129
where:
bonds (distance) C4'-P energy: -32.316
bonds (distance) P-C4' energy: -27.870
flat angles C4'-P-C4' energy: -28.429
flat angles P-C4'-P energy: -16.342
tors. eta vs tors. theta energy: -42.519
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 299
Temperature: 1.200000
Total energy: -525.861065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.861065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.144404 (E_RNA)
where:
Base-Base interactions energy: -387.069
where: short stacking energy: -157.145
Base-Backbone interact. energy: -0.000
local terms energy: -139.074857
where:
bonds (distance) C4'-P energy: -22.534
bonds (distance) P-C4' energy: -23.439
flat angles C4'-P-C4' energy: -26.138
flat angles P-C4'-P energy: -20.925
tors. eta vs tors. theta energy: -46.039
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 299
Temperature: 1.250000
Total energy: -514.059876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.059876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.589756 (E_RNA)
where:
Base-Base interactions energy: -379.980
where: short stacking energy: -151.056
Base-Backbone interact. energy: -0.050
local terms energy: -134.559796
where:
bonds (distance) C4'-P energy: -17.781
bonds (distance) P-C4' energy: -24.065
flat angles C4'-P-C4' energy: -27.363
flat angles P-C4'-P energy: -21.996
tors. eta vs tors. theta energy: -43.355
Dist. restrs. and SS energy: 0.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 299
Temperature: 1.300000
Total energy: -503.363972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.363972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.247342 (E_RNA)
where:
Base-Base interactions energy: -354.452
where: short stacking energy: -145.640
Base-Backbone interact. energy: -0.009
local terms energy: -151.786626
where:
bonds (distance) C4'-P energy: -26.985
bonds (distance) P-C4' energy: -26.646
flat angles C4'-P-C4' energy: -32.636
flat angles P-C4'-P energy: -22.789
tors. eta vs tors. theta energy: -42.732
Dist. restrs. and SS energy: 2.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 299
Temperature: 1.350000
Total energy: -512.223734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.223734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.596724 (E_RNA)
where:
Base-Base interactions energy: -383.801
where: short stacking energy: -151.379
Base-Backbone interact. energy: -0.087
local terms energy: -128.707978
where:
bonds (distance) C4'-P energy: -12.199
bonds (distance) P-C4' energy: -15.718
flat angles C4'-P-C4' energy: -31.877
flat angles P-C4'-P energy: -23.623
tors. eta vs tors. theta energy: -45.291
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 300
Temperature: 0.900000
Total energy: -563.449147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.449147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.847965 (E_RNA)
where:
Base-Base interactions energy: -394.890
where: short stacking energy: -159.686
Base-Backbone interact. energy: -0.123
local terms energy: -168.921886
where:
bonds (distance) C4'-P energy: -32.624
bonds (distance) P-C4' energy: -31.976
flat angles C4'-P-C4' energy: -32.385
flat angles P-C4'-P energy: -22.008
tors. eta vs tors. theta energy: -49.929
Dist. restrs. and SS energy: 0.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 300
Temperature: 0.950000
Total energy: -567.201213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.201213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.549898 (E_RNA)
where:
Base-Base interactions energy: -401.106
where: short stacking energy: -159.909
Base-Backbone interact. energy: -0.005
local terms energy: -166.439551
where:
bonds (distance) C4'-P energy: -25.002
bonds (distance) P-C4' energy: -31.980
flat angles C4'-P-C4' energy: -36.533
flat angles P-C4'-P energy: -24.428
tors. eta vs tors. theta energy: -48.497
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 300
Temperature: 1.000000
Total energy: -545.576428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.576428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.720837 (E_RNA)
where:
Base-Base interactions energy: -390.296
where: short stacking energy: -153.146
Base-Backbone interact. energy: -0.009
local terms energy: -155.415758
where:
bonds (distance) C4'-P energy: -25.175
bonds (distance) P-C4' energy: -28.729
flat angles C4'-P-C4' energy: -33.613
flat angles P-C4'-P energy: -19.571
tors. eta vs tors. theta energy: -48.329
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 300
Temperature: 1.050000
Total energy: -553.098774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.098774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.353767 (E_RNA)
where:
Base-Base interactions energy: -398.242
where: short stacking energy: -160.515
Base-Backbone interact. energy: -0.250
local terms energy: -155.205946
where:
bonds (distance) C4'-P energy: -25.776
bonds (distance) P-C4' energy: -25.064
flat angles C4'-P-C4' energy: -34.343
flat angles P-C4'-P energy: -25.119
tors. eta vs tors. theta energy: -44.902
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 300
Temperature: 1.100000
Total energy: -523.508382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.508382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.649956 (E_RNA)
where:
Base-Base interactions energy: -382.803
where: short stacking energy: -151.305
Base-Backbone interact. energy: -0.012
local terms energy: -140.834336
where:
bonds (distance) C4'-P energy: -27.117
bonds (distance) P-C4' energy: -18.925
flat angles C4'-P-C4' energy: -32.454
flat angles P-C4'-P energy: -17.387
tors. eta vs tors. theta energy: -44.952
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 300
Temperature: 1.150000
Total energy: -527.560008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.560008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.262316 (E_RNA)
where:
Base-Base interactions energy: -383.641
where: short stacking energy: -149.900
Base-Backbone interact. energy: -0.587
local terms energy: -144.033536
where:
bonds (distance) C4'-P energy: -24.974
bonds (distance) P-C4' energy: -20.468
flat angles C4'-P-C4' energy: -31.395
flat angles P-C4'-P energy: -21.887
tors. eta vs tors. theta energy: -45.310
Dist. restrs. and SS energy: 0.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 300
Temperature: 1.200000
Total energy: -511.914343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.914343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.139562 (E_RNA)
where:
Base-Base interactions energy: -369.953
where: short stacking energy: -137.447
Base-Backbone interact. energy: -0.206
local terms energy: -141.981149
where:
bonds (distance) C4'-P energy: -18.352
bonds (distance) P-C4' energy: -30.477
flat angles C4'-P-C4' energy: -32.557
flat angles P-C4'-P energy: -20.753
tors. eta vs tors. theta energy: -39.842
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: 8
=====================================
Write number: 300
Temperature: 1.250000
Total energy: -520.494526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.494526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.589142 (E_RNA)
where:
Base-Base interactions energy: -378.801
where: short stacking energy: -150.871
Base-Backbone interact. energy: -0.000
local terms energy: -141.800267
where:
bonds (distance) C4'-P energy: -19.349
bonds (distance) P-C4' energy: -23.222
flat angles C4'-P-C4' energy: -31.855
flat angles P-C4'-P energy: -20.821
tors. eta vs tors. theta energy: -46.554
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 300
Temperature: 1.300000
Total energy: -495.117408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.117408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.281634 (E_RNA)
where:
Base-Base interactions energy: -357.986
where: short stacking energy: -138.712
Base-Backbone interact. energy: -0.048
local terms energy: -137.247663
where:
bonds (distance) C4'-P energy: -13.423
bonds (distance) P-C4' energy: -25.133
flat angles C4'-P-C4' energy: -32.794
flat angles P-C4'-P energy: -20.952
tors. eta vs tors. theta energy: -44.945
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 300
Temperature: 1.350000
Total energy: -492.605482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.605482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.793441 (E_RNA)
where:
Base-Base interactions energy: -373.407
where: short stacking energy: -143.667
Base-Backbone interact. energy: -0.003
local terms energy: -119.383467
where:
bonds (distance) C4'-P energy: -8.569
bonds (distance) P-C4' energy: -21.937
flat angles C4'-P-C4' energy: -29.376
flat angles P-C4'-P energy: -12.862
tors. eta vs tors. theta energy: -46.640
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 301
Temperature: 0.900000
Total energy: -573.360535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.360535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.457170 (E_RNA)
where:
Base-Base interactions energy: -410.564
where: short stacking energy: -161.238
Base-Backbone interact. energy: -0.042
local terms energy: -162.881679
where:
bonds (distance) C4'-P energy: -28.254
bonds (distance) P-C4' energy: -28.847
flat angles C4'-P-C4' energy: -30.170
flat angles P-C4'-P energy: -25.338
tors. eta vs tors. theta energy: -50.272
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 301
Temperature: 0.950000
Total energy: -558.154341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.154341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.447430 (E_RNA)
where:
Base-Base interactions energy: -401.374
where: short stacking energy: -154.651
Base-Backbone interact. energy: -0.045
local terms energy: -157.877262
where:
bonds (distance) C4'-P energy: -26.959
bonds (distance) P-C4' energy: -23.385
flat angles C4'-P-C4' energy: -31.504
flat angles P-C4'-P energy: -25.982
tors. eta vs tors. theta energy: -50.047
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.849 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 301
Temperature: 1.000000
Total energy: -555.822550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.822550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.073211 (E_RNA)
where:
Base-Base interactions energy: -399.672
where: short stacking energy: -163.512
Base-Backbone interact. energy: -0.002
local terms energy: -157.921280
where:
bonds (distance) C4'-P energy: -25.137
bonds (distance) P-C4' energy: -26.817
flat angles C4'-P-C4' energy: -31.928
flat angles P-C4'-P energy: -24.357
tors. eta vs tors. theta energy: -49.683
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.522 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 301
Temperature: 1.050000
Total energy: -531.565829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.565829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.980679 (E_RNA)
where:
Base-Base interactions energy: -379.351
where: short stacking energy: -143.329
Base-Backbone interact. energy: -0.316
local terms energy: -153.346104
where:
bonds (distance) C4'-P energy: -31.670
bonds (distance) P-C4' energy: -27.330
flat angles C4'-P-C4' energy: -27.901
flat angles P-C4'-P energy: -21.451
tors. eta vs tors. theta energy: -44.995
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.032 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 301
Temperature: 1.100000
Total energy: -537.524164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.524164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.736553 (E_RNA)
where:
Base-Base interactions energy: -388.472
where: short stacking energy: -152.489
Base-Backbone interact. energy: -0.066
local terms energy: -149.799185
where:
bonds (distance) C4'-P energy: -25.499
bonds (distance) P-C4' energy: -27.657
flat angles C4'-P-C4' energy: -29.407
flat angles P-C4'-P energy: -17.406
tors. eta vs tors. theta energy: -49.831
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 301
Temperature: 1.150000
Total energy: -534.475185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.475185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.736940 (E_RNA)
where:
Base-Base interactions energy: -393.147
where: short stacking energy: -154.285
Base-Backbone interact. energy: -0.101
local terms energy: -141.489177
where:
bonds (distance) C4'-P energy: -23.265
bonds (distance) P-C4' energy: -24.005
flat angles C4'-P-C4' energy: -26.189
flat angles P-C4'-P energy: -19.897
tors. eta vs tors. theta energy: -48.133
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 301
Temperature: 1.200000
Total energy: -519.130998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.130998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.335247 (E_RNA)
where:
Base-Base interactions energy: -372.799
where: short stacking energy: -137.293
Base-Backbone interact. energy: -0.015
local terms energy: -146.522018
where:
bonds (distance) C4'-P energy: -28.964
bonds (distance) P-C4' energy: -27.865
flat angles C4'-P-C4' energy: -22.492
flat angles P-C4'-P energy: -20.890
tors. eta vs tors. theta energy: -46.311
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 301
Temperature: 1.250000
Total energy: -514.167215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.167215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.510995 (E_RNA)
where:
Base-Base interactions energy: -366.305
where: short stacking energy: -146.966
Base-Backbone interact. energy: -0.001
local terms energy: -148.204251
where:
bonds (distance) C4'-P energy: -25.718
bonds (distance) P-C4' energy: -21.612
flat angles C4'-P-C4' energy: -32.997
flat angles P-C4'-P energy: -21.107
tors. eta vs tors. theta energy: -46.770
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 301
Temperature: 1.300000
Total energy: -502.897423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.897423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.636218 (E_RNA)
where:
Base-Base interactions energy: -356.966
where: short stacking energy: -140.752
Base-Backbone interact. energy: -0.009
local terms energy: -146.660714
where:
bonds (distance) C4'-P energy: -25.233
bonds (distance) P-C4' energy: -18.131
flat angles C4'-P-C4' energy: -32.511
flat angles P-C4'-P energy: -28.205
tors. eta vs tors. theta energy: -42.581
Dist. restrs. and SS energy: 0.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 301
Temperature: 1.350000
Total energy: -510.603906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.603906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.378903 (E_RNA)
where:
Base-Base interactions energy: -371.194
where: short stacking energy: -150.032
Base-Backbone interact. energy: -0.045
local terms energy: -140.139427
where:
bonds (distance) C4'-P energy: -26.554
bonds (distance) P-C4' energy: -16.046
flat angles C4'-P-C4' energy: -31.737
flat angles P-C4'-P energy: -19.378
tors. eta vs tors. theta energy: -46.425
Dist. restrs. and SS energy: 0.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 302
Temperature: 0.900000
Total energy: -575.933551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.933551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.364318 (E_RNA)
where:
Base-Base interactions energy: -401.834
where: short stacking energy: -166.172
Base-Backbone interact. energy: -0.041
local terms energy: -174.489076
where:
bonds (distance) C4'-P energy: -29.892
bonds (distance) P-C4' energy: -35.032
flat angles C4'-P-C4' energy: -34.746
flat angles P-C4'-P energy: -24.601
tors. eta vs tors. theta energy: -50.218
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 302
Temperature: 0.950000
Total energy: -561.536538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.536538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.598676 (E_RNA)
where:
Base-Base interactions energy: -394.309
where: short stacking energy: -157.086
Base-Backbone interact. energy: -0.003
local terms energy: -167.286754
where:
bonds (distance) C4'-P energy: -26.257
bonds (distance) P-C4' energy: -33.723
flat angles C4'-P-C4' energy: -34.839
flat angles P-C4'-P energy: -25.468
tors. eta vs tors. theta energy: -47.000
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: 10
=====================================
Write number: 302
Temperature: 1.000000
Total energy: -545.458773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.458773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.607169 (E_RNA)
where:
Base-Base interactions energy: -391.534
where: short stacking energy: -153.595
Base-Backbone interact. energy: -0.002
local terms energy: -154.070870
where:
bonds (distance) C4'-P energy: -28.270
bonds (distance) P-C4' energy: -23.824
flat angles C4'-P-C4' energy: -29.459
flat angles P-C4'-P energy: -22.366
tors. eta vs tors. theta energy: -50.152
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 302
Temperature: 1.050000
Total energy: -541.532714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.532714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.748675 (E_RNA)
where:
Base-Base interactions energy: -398.313
where: short stacking energy: -149.981
Base-Backbone interact. energy: -0.005
local terms energy: -143.431033
where:
bonds (distance) C4'-P energy: -20.263
bonds (distance) P-C4' energy: -27.628
flat angles C4'-P-C4' energy: -33.231
flat angles P-C4'-P energy: -17.587
tors. eta vs tors. theta energy: -44.721
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 302
Temperature: 1.100000
Total energy: -543.372199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.372199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.736704 (E_RNA)
where:
Base-Base interactions energy: -393.568
where: short stacking energy: -155.975
Base-Backbone interact. energy: -0.006
local terms energy: -150.162726
where:
bonds (distance) C4'-P energy: -22.762
bonds (distance) P-C4' energy: -30.197
flat angles C4'-P-C4' energy: -26.160
flat angles P-C4'-P energy: -22.517
tors. eta vs tors. theta energy: -48.527
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 302
Temperature: 1.150000
Total energy: -527.913757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.913757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.090837 (E_RNA)
where:
Base-Base interactions energy: -373.139
where: short stacking energy: -148.561
Base-Backbone interact. energy: -0.219
local terms energy: -154.733353
where:
bonds (distance) C4'-P energy: -31.617
bonds (distance) P-C4' energy: -25.705
flat angles C4'-P-C4' energy: -32.020
flat angles P-C4'-P energy: -20.576
tors. eta vs tors. theta energy: -44.815
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 302
Temperature: 1.200000
Total energy: -525.478271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.478271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.889534 (E_RNA)
where:
Base-Base interactions energy: -376.991
where: short stacking energy: -144.772
Base-Backbone interact. energy: -0.059
local terms energy: -148.839804
where:
bonds (distance) C4'-P energy: -27.786
bonds (distance) P-C4' energy: -30.633
flat angles C4'-P-C4' energy: -28.302
flat angles P-C4'-P energy: -20.010
tors. eta vs tors. theta energy: -42.108
Dist. restrs. and SS energy: 0.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 302
Temperature: 1.250000
Total energy: -501.242833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.242833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.809724 (E_RNA)
where:
Base-Base interactions energy: -366.766
where: short stacking energy: -133.635
Base-Backbone interact. energy: -0.006
local terms energy: -135.037532
where:
bonds (distance) C4'-P energy: -18.592
bonds (distance) P-C4' energy: -23.157
flat angles C4'-P-C4' energy: -27.851
flat angles P-C4'-P energy: -20.842
tors. eta vs tors. theta energy: -44.595
Dist. restrs. and SS energy: 0.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 302
Temperature: 1.300000
Total energy: -497.108634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.108634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.430052 (E_RNA)
where:
Base-Base interactions energy: -370.895
where: short stacking energy: -140.750
Base-Backbone interact. energy: -0.003
local terms energy: -126.531995
where:
bonds (distance) C4'-P energy: -22.839
bonds (distance) P-C4' energy: -17.776
flat angles C4'-P-C4' energy: -25.269
flat angles P-C4'-P energy: -16.141
tors. eta vs tors. theta energy: -44.507
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: 10, replica: 4
=====================================
Write number: 302
Temperature: 1.350000
Total energy: -499.084352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.084352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.518936 (E_RNA)
where:
Base-Base interactions energy: -360.244
where: short stacking energy: -136.912
Base-Backbone interact. energy: 0.476
local terms energy: -139.750922
where:
bonds (distance) C4'-P energy: -22.202
bonds (distance) P-C4' energy: -21.410
flat angles C4'-P-C4' energy: -30.863
flat angles P-C4'-P energy: -20.694
tors. eta vs tors. theta energy: -44.581
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: 1, replica: 5
=====================================
Write number: 303
Temperature: 0.900000
Total energy: -558.655746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.655746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.510296 (E_RNA)
where:
Base-Base interactions energy: -392.274
where: short stacking energy: -150.992
Base-Backbone interact. energy: -0.076
local terms energy: -167.160421
where:
bonds (distance) C4'-P energy: -27.088
bonds (distance) P-C4' energy: -34.190
flat angles C4'-P-C4' energy: -34.251
flat angles P-C4'-P energy: -22.024
tors. eta vs tors. theta energy: -49.606
Dist. restrs. and SS energy: 0.855 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 303
Temperature: 0.950000
Total energy: -569.513833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.513833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.635495 (E_RNA)
where:
Base-Base interactions energy: -403.360
where: short stacking energy: -160.419
Base-Backbone interact. energy: -0.012
local terms energy: -166.263209
where:
bonds (distance) C4'-P energy: -27.042
bonds (distance) P-C4' energy: -28.541
flat angles C4'-P-C4' energy: -35.618
flat angles P-C4'-P energy: -24.674
tors. eta vs tors. theta energy: -50.388
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 303
Temperature: 1.000000
Total energy: -547.523844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.523844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.677784 (E_RNA)
where:
Base-Base interactions energy: -394.764
where: short stacking energy: -157.074
Base-Backbone interact. energy: -0.002
local terms energy: -152.911261
where:
bonds (distance) C4'-P energy: -25.654
bonds (distance) P-C4' energy: -30.601
flat angles C4'-P-C4' energy: -27.517
flat angles P-C4'-P energy: -21.021
tors. eta vs tors. theta energy: -48.118
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 303
Temperature: 1.050000
Total energy: -536.197887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.197887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.503540 (E_RNA)
where:
Base-Base interactions energy: -385.672
where: short stacking energy: -148.237
Base-Backbone interact. energy: -0.001
local terms energy: -150.830066
where:
bonds (distance) C4'-P energy: -21.483
bonds (distance) P-C4' energy: -27.947
flat angles C4'-P-C4' energy: -29.885
flat angles P-C4'-P energy: -25.008
tors. eta vs tors. theta energy: -46.508
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 303
Temperature: 1.100000
Total energy: -543.382692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.382692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.649640 (E_RNA)
where:
Base-Base interactions energy: -387.673
where: short stacking energy: -154.067
Base-Backbone interact. energy: -0.007
local terms energy: -155.969485
where:
bonds (distance) C4'-P energy: -23.080
bonds (distance) P-C4' energy: -27.497
flat angles C4'-P-C4' energy: -34.048
flat angles P-C4'-P energy: -22.960
tors. eta vs tors. theta energy: -48.384
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: 6, replica: 2
=====================================
Write number: 303
Temperature: 1.150000
Total energy: -521.977448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.977448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.193074 (E_RNA)
where:
Base-Base interactions energy: -376.369
where: short stacking energy: -148.495
Base-Backbone interact. energy: -0.040
local terms energy: -148.944324
where:
bonds (distance) C4'-P energy: -21.884
bonds (distance) P-C4' energy: -28.609
flat angles C4'-P-C4' energy: -32.435
flat angles P-C4'-P energy: -20.606
tors. eta vs tors. theta energy: -45.411
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.160 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 303
Temperature: 1.200000
Total energy: -516.648465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.648465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.968846 (E_RNA)
where:
Base-Base interactions energy: -363.934
where: short stacking energy: -140.372
Base-Backbone interact. energy: -0.596
local terms energy: -152.439557
where:
bonds (distance) C4'-P energy: -25.471
bonds (distance) P-C4' energy: -27.419
flat angles C4'-P-C4' energy: -27.207
flat angles P-C4'-P energy: -23.017
tors. eta vs tors. theta energy: -49.325
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 303
Temperature: 1.250000
Total energy: -502.521441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.521441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.970028 (E_RNA)
where:
Base-Base interactions energy: -360.997
where: short stacking energy: -133.921
Base-Backbone interact. energy: -0.082
local terms energy: -141.890666
where:
bonds (distance) C4'-P energy: -26.470
bonds (distance) P-C4' energy: -26.268
flat angles C4'-P-C4' energy: -29.301
flat angles P-C4'-P energy: -17.811
tors. eta vs tors. theta energy: -42.041
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 303
Temperature: 1.300000
Total energy: -493.799921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.799921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.398109 (E_RNA)
where:
Base-Base interactions energy: -360.254
where: short stacking energy: -141.712
Base-Backbone interact. energy: -0.093
local terms energy: -134.050808
where:
bonds (distance) C4'-P energy: -24.047
bonds (distance) P-C4' energy: -26.286
flat angles C4'-P-C4' energy: -27.486
flat angles P-C4'-P energy: -13.771
tors. eta vs tors. theta energy: -42.460
Dist. restrs. and SS energy: 0.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 303
Temperature: 1.350000
Total energy: -498.031145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.031145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.162232 (E_RNA)
where:
Base-Base interactions energy: -364.692
where: short stacking energy: -134.491
Base-Backbone interact. energy: -0.175
local terms energy: -133.295691
where:
bonds (distance) C4'-P energy: -22.447
bonds (distance) P-C4' energy: -18.969
flat angles C4'-P-C4' energy: -25.998
flat angles P-C4'-P energy: -17.830
tors. eta vs tors. theta energy: -48.051
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 304
Temperature: 0.900000
Total energy: -569.702231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.702231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.968681 (E_RNA)
where:
Base-Base interactions energy: -400.401
where: short stacking energy: -159.837
Base-Backbone interact. energy: -0.001
local terms energy: -169.566368
where:
bonds (distance) C4'-P energy: -27.249
bonds (distance) P-C4' energy: -32.051
flat angles C4'-P-C4' energy: -30.914
flat angles P-C4'-P energy: -26.320
tors. eta vs tors. theta energy: -53.032
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 304
Temperature: 0.950000
Total energy: -556.526352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.526352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.132568 (E_RNA)
where:
Base-Base interactions energy: -399.692
where: short stacking energy: -158.071
Base-Backbone interact. energy: -0.005
local terms energy: -157.435659
where:
bonds (distance) C4'-P energy: -28.745
bonds (distance) P-C4' energy: -27.737
flat angles C4'-P-C4' energy: -29.747
flat angles P-C4'-P energy: -19.118
tors. eta vs tors. theta energy: -52.089
Dist. restrs. and SS energy: 0.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 304
Temperature: 1.000000
Total energy: -550.696340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.696340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.012692 (E_RNA)
where:
Base-Base interactions energy: -397.911
where: short stacking energy: -151.629
Base-Backbone interact. energy: -0.190
local terms energy: -152.911838
where:
bonds (distance) C4'-P energy: -20.876
bonds (distance) P-C4' energy: -28.315
flat angles C4'-P-C4' energy: -31.275
flat angles P-C4'-P energy: -27.111
tors. eta vs tors. theta energy: -45.334
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 304
Temperature: 1.050000
Total energy: -542.688273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.688273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.741127 (E_RNA)
where:
Base-Base interactions energy: -382.397
where: short stacking energy: -150.761
Base-Backbone interact. energy: -0.001
local terms energy: -160.343174
where:
bonds (distance) C4'-P energy: -30.580
bonds (distance) P-C4' energy: -26.196
flat angles C4'-P-C4' energy: -33.369
flat angles P-C4'-P energy: -24.300
tors. eta vs tors. theta energy: -45.898
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 304
Temperature: 1.100000
Total energy: -539.272878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.272878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.574883 (E_RNA)
where:
Base-Base interactions energy: -383.838
where: short stacking energy: -147.348
Base-Backbone interact. energy: -0.589
local terms energy: -155.148100
where:
bonds (distance) C4'-P energy: -25.540
bonds (distance) P-C4' energy: -26.253
flat angles C4'-P-C4' energy: -28.937
flat angles P-C4'-P energy: -24.765
tors. eta vs tors. theta energy: -49.652
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 304
Temperature: 1.150000
Total energy: -525.834852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.834852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.106476 (E_RNA)
where:
Base-Base interactions energy: -383.816
where: short stacking energy: -150.763
Base-Backbone interact. energy: -0.052
local terms energy: -142.238703
where:
bonds (distance) C4'-P energy: -24.751
bonds (distance) P-C4' energy: -22.302
flat angles C4'-P-C4' energy: -31.065
flat angles P-C4'-P energy: -16.783
tors. eta vs tors. theta energy: -47.336
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 304
Temperature: 1.200000
Total energy: -519.705801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.705801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.901496 (E_RNA)
where:
Base-Base interactions energy: -380.221
where: short stacking energy: -149.211
Base-Backbone interact. energy: -0.002
local terms energy: -139.677589
where:
bonds (distance) C4'-P energy: -24.773
bonds (distance) P-C4' energy: -17.349
flat angles C4'-P-C4' energy: -26.114
flat angles P-C4'-P energy: -24.028
tors. eta vs tors. theta energy: -47.414
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 304
Temperature: 1.250000
Total energy: -508.968853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.968853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.159895 (E_RNA)
where:
Base-Base interactions energy: -366.373
where: short stacking energy: -144.046
Base-Backbone interact. energy: -0.161
local terms energy: -142.626063
where:
bonds (distance) C4'-P energy: -25.900
bonds (distance) P-C4' energy: -27.632
flat angles C4'-P-C4' energy: -27.881
flat angles P-C4'-P energy: -20.222
tors. eta vs tors. theta energy: -40.991
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 304
Temperature: 1.300000
Total energy: -494.975065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.975065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.134610 (E_RNA)
where:
Base-Base interactions energy: -368.981
where: short stacking energy: -137.017
Base-Backbone interact. energy: -0.001
local terms energy: -126.152529
where:
bonds (distance) C4'-P energy: -13.787
bonds (distance) P-C4' energy: -22.422
flat angles C4'-P-C4' energy: -26.947
flat angles P-C4'-P energy: -18.069
tors. eta vs tors. theta energy: -44.926
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: 10, replica: 3
=====================================
Write number: 304
Temperature: 1.350000
Total energy: -510.216502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.216502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.565887 (E_RNA)
where:
Base-Base interactions energy: -370.946
where: short stacking energy: -137.042
Base-Backbone interact. energy: -0.002
local terms energy: -139.617854
where:
bonds (distance) C4'-P energy: -22.409
bonds (distance) P-C4' energy: -26.991
flat angles C4'-P-C4' energy: -25.439
flat angles P-C4'-P energy: -20.139
tors. eta vs tors. theta energy: -44.640
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: 1, replica: 6
=====================================
Write number: 305
Temperature: 0.900000
Total energy: -573.099737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.099737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.236401 (E_RNA)
where:
Base-Base interactions energy: -408.354
where: short stacking energy: -164.422
Base-Backbone interact. energy: 0.358
local terms energy: -168.553540
where:
bonds (distance) C4'-P energy: -32.065
bonds (distance) P-C4' energy: -30.620
flat angles C4'-P-C4' energy: -31.890
flat angles P-C4'-P energy: -26.406
tors. eta vs tors. theta energy: -47.572
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.313 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 305
Temperature: 0.950000
Total energy: -562.232709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.232709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.329495 (E_RNA)
where:
Base-Base interactions energy: -402.704
where: short stacking energy: -156.188
Base-Backbone interact. energy: -0.041
local terms energy: -159.583760
where:
bonds (distance) C4'-P energy: -23.929
bonds (distance) P-C4' energy: -28.842
flat angles C4'-P-C4' energy: -34.146
flat angles P-C4'-P energy: -24.398
tors. eta vs tors. theta energy: -48.269
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 305
Temperature: 1.000000
Total energy: -558.315701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.315701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.476451 (E_RNA)
where:
Base-Base interactions energy: -391.452
where: short stacking energy: -155.896
Base-Backbone interact. energy: -0.002
local terms energy: -167.022834
where:
bonds (distance) C4'-P energy: -28.489
bonds (distance) P-C4' energy: -33.090
flat angles C4'-P-C4' energy: -28.645
flat angles P-C4'-P energy: -25.712
tors. eta vs tors. theta energy: -51.086
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 305
Temperature: 1.050000
Total energy: -546.654364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.654364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.401011 (E_RNA)
where:
Base-Base interactions energy: -387.017
where: short stacking energy: -147.065
Base-Backbone interact. energy: -0.030
local terms energy: -160.555493
where:
bonds (distance) C4'-P energy: -26.264
bonds (distance) P-C4' energy: -30.520
flat angles C4'-P-C4' energy: -29.561
flat angles P-C4'-P energy: -23.822
tors. eta vs tors. theta energy: -50.389
Dist. restrs. and SS energy: 0.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 305
Temperature: 1.100000
Total energy: -542.320845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.320845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.543521 (E_RNA)
where:
Base-Base interactions energy: -386.807
where: short stacking energy: -152.189
Base-Backbone interact. energy: -0.001
local terms energy: -155.735785
where:
bonds (distance) C4'-P energy: -27.636
bonds (distance) P-C4' energy: -28.070
flat angles C4'-P-C4' energy: -30.630
flat angles P-C4'-P energy: -21.830
tors. eta vs tors. theta energy: -47.569
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: 6, replica: 1
=====================================
Write number: 305
Temperature: 1.150000
Total energy: -521.844237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.844237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.373133 (E_RNA)
where:
Base-Base interactions energy: -374.184
where: short stacking energy: -150.264
Base-Backbone interact. energy: -0.029
local terms energy: -148.160272
where:
bonds (distance) C4'-P energy: -19.361
bonds (distance) P-C4' energy: -28.777
flat angles C4'-P-C4' energy: -29.508
flat angles P-C4'-P energy: -24.990
tors. eta vs tors. theta energy: -45.525
Dist. restrs. and SS energy: 0.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 305
Temperature: 1.200000
Total energy: -500.799703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.799703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.659957 (E_RNA)
where:
Base-Base interactions energy: -355.920
where: short stacking energy: -141.816
Base-Backbone interact. energy: -0.610
local terms energy: -145.130386
where:
bonds (distance) C4'-P energy: -27.829
bonds (distance) P-C4' energy: -30.678
flat angles C4'-P-C4' energy: -26.600
flat angles P-C4'-P energy: -17.385
tors. eta vs tors. theta energy: -42.638
Dist. restrs. and SS energy: 0.860 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 305
Temperature: 1.250000
Total energy: -509.715104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.715104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.392112 (E_RNA)
where:
Base-Base interactions energy: -359.401
where: short stacking energy: -146.523
Base-Backbone interact. energy: -0.001
local terms energy: -150.989975
where:
bonds (distance) C4'-P energy: -32.685
bonds (distance) P-C4' energy: -28.261
flat angles C4'-P-C4' energy: -27.138
flat angles P-C4'-P energy: -18.788
tors. eta vs tors. theta energy: -44.117
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: 9, replica: 8
=====================================
Write number: 305
Temperature: 1.300000
Total energy: -484.849135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.849135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.221859 (E_RNA)
where:
Base-Base interactions energy: -355.408
where: short stacking energy: -136.054
Base-Backbone interact. energy: -0.011
local terms energy: -130.081305
where:
bonds (distance) C4'-P energy: -20.916
bonds (distance) P-C4' energy: -23.664
flat angles C4'-P-C4' energy: -22.100
flat angles P-C4'-P energy: -19.624
tors. eta vs tors. theta energy: -43.778
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 305
Temperature: 1.350000
Total energy: -496.027163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.027163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.414162 (E_RNA)
where:
Base-Base interactions energy: -362.377
where: short stacking energy: -137.711
Base-Backbone interact. energy: -0.218
local terms energy: -133.819426
where:
bonds (distance) C4'-P energy: -25.178
bonds (distance) P-C4' energy: -23.622
flat angles C4'-P-C4' energy: -22.938
flat angles P-C4'-P energy: -16.783
tors. eta vs tors. theta energy: -45.299
Dist. restrs. and SS energy: 0.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 306
Temperature: 0.900000
Total energy: -567.089868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.089868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.327123 (E_RNA)
where:
Base-Base interactions energy: -402.772
where: short stacking energy: -168.362
Base-Backbone interact. energy: -0.002
local terms energy: -164.553444
where:
bonds (distance) C4'-P energy: -25.578
bonds (distance) P-C4' energy: -27.755
flat angles C4'-P-C4' energy: -34.977
flat angles P-C4'-P energy: -25.268
tors. eta vs tors. theta energy: -50.975
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 306
Temperature: 0.950000
Total energy: -556.171982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.171982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.378453 (E_RNA)
where:
Base-Base interactions energy: -400.153
where: short stacking energy: -164.058
Base-Backbone interact. energy: -0.456
local terms energy: -155.769466
where:
bonds (distance) C4'-P energy: -20.800
bonds (distance) P-C4' energy: -27.011
flat angles C4'-P-C4' energy: -33.559
flat angles P-C4'-P energy: -23.783
tors. eta vs tors. theta energy: -50.617
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 306
Temperature: 1.000000
Total energy: -558.406013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.406013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.584064 (E_RNA)
where:
Base-Base interactions energy: -399.408
where: short stacking energy: -158.425
Base-Backbone interact. energy: -0.017
local terms energy: -159.159342
where:
bonds (distance) C4'-P energy: -19.489
bonds (distance) P-C4' energy: -31.908
flat angles C4'-P-C4' energy: -35.020
flat angles P-C4'-P energy: -21.903
tors. eta vs tors. theta energy: -50.840
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 306
Temperature: 1.050000
Total energy: -544.193001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.193001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.644781 (E_RNA)
where:
Base-Base interactions energy: -384.888
where: short stacking energy: -154.025
Base-Backbone interact. energy: -0.575
local terms energy: -159.181564
where:
bonds (distance) C4'-P energy: -28.328
bonds (distance) P-C4' energy: -28.760
flat angles C4'-P-C4' energy: -30.434
flat angles P-C4'-P energy: -24.213
tors. eta vs tors. theta energy: -47.446
Dist. restrs. and SS energy: 0.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 306
Temperature: 1.100000
Total energy: -530.411498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.411498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.711695 (E_RNA)
where:
Base-Base interactions energy: -386.323
where: short stacking energy: -148.927
Base-Backbone interact. energy: -0.003
local terms energy: -144.385256
where:
bonds (distance) C4'-P energy: -20.711
bonds (distance) P-C4' energy: -21.555
flat angles C4'-P-C4' energy: -28.512
flat angles P-C4'-P energy: -24.601
tors. eta vs tors. theta energy: -49.006
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 306
Temperature: 1.150000
Total energy: -519.531598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.531598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.948713 (E_RNA)
where:
Base-Base interactions energy: -384.055
where: short stacking energy: -148.140
Base-Backbone interact. energy: 0.081
local terms energy: -135.974324
where:
bonds (distance) C4'-P energy: -27.136
bonds (distance) P-C4' energy: -20.340
flat angles C4'-P-C4' energy: -26.343
flat angles P-C4'-P energy: -17.920
tors. eta vs tors. theta energy: -44.237
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: 4
=====================================
Write number: 306
Temperature: 1.200000
Total energy: -529.501714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.501714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.810628 (E_RNA)
where:
Base-Base interactions energy: -382.405
where: short stacking energy: -154.017
Base-Backbone interact. energy: -0.124
local terms energy: -147.282425
where:
bonds (distance) C4'-P energy: -21.765
bonds (distance) P-C4' energy: -28.061
flat angles C4'-P-C4' energy: -26.072
flat angles P-C4'-P energy: -24.057
tors. eta vs tors. theta energy: -47.328
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 306
Temperature: 1.250000
Total energy: -497.152920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.152920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.510709 (E_RNA)
where:
Base-Base interactions energy: -349.798
where: short stacking energy: -134.596
Base-Backbone interact. energy: -0.627
local terms energy: -147.085945
where:
bonds (distance) C4'-P energy: -23.548
bonds (distance) P-C4' energy: -23.343
flat angles C4'-P-C4' energy: -33.714
flat angles P-C4'-P energy: -23.192
tors. eta vs tors. theta energy: -43.289
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 306
Temperature: 1.300000
Total energy: -501.024027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.024027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.739475 (E_RNA)
where:
Base-Base interactions energy: -361.989
where: short stacking energy: -133.995
Base-Backbone interact. energy: -0.001
local terms energy: -139.749393
where:
bonds (distance) C4'-P energy: -22.674
bonds (distance) P-C4' energy: -25.888
flat angles C4'-P-C4' energy: -28.271
flat angles P-C4'-P energy: -16.773
tors. eta vs tors. theta energy: -46.144
Dist. restrs. and SS energy: 0.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 306
Temperature: 1.350000
Total energy: -491.142053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.142053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.919292 (E_RNA)
where:
Base-Base interactions energy: -358.107
where: short stacking energy: -141.189
Base-Backbone interact. energy: -0.266
local terms energy: -133.546300
where:
bonds (distance) C4'-P energy: -23.424
bonds (distance) P-C4' energy: -24.212
flat angles C4'-P-C4' energy: -23.001
flat angles P-C4'-P energy: -20.244
tors. eta vs tors. theta energy: -42.665
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: 1, replica: 7
=====================================
Write number: 307
Temperature: 0.900000
Total energy: -564.208721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.208721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.290783 (E_RNA)
where:
Base-Base interactions energy: -397.581
where: short stacking energy: -155.459
Base-Backbone interact. energy: -0.020
local terms energy: -166.689839
where:
bonds (distance) C4'-P energy: -33.003
bonds (distance) P-C4' energy: -26.790
flat angles C4'-P-C4' energy: -31.563
flat angles P-C4'-P energy: -25.868
tors. eta vs tors. theta energy: -49.465
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 307
Temperature: 0.950000
Total energy: -559.785879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.785879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.012417 (E_RNA)
where:
Base-Base interactions energy: -394.082
where: short stacking energy: -150.634
Base-Backbone interact. energy: -0.005
local terms energy: -168.784828
where:
bonds (distance) C4'-P energy: -28.330
bonds (distance) P-C4' energy: -33.914
flat angles C4'-P-C4' energy: -31.634
flat angles P-C4'-P energy: -26.700
tors. eta vs tors. theta energy: -48.206
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.859 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 307
Temperature: 1.000000
Total energy: -551.599345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.599345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.668130 (E_RNA)
where:
Base-Base interactions energy: -400.963
where: short stacking energy: -156.245
Base-Backbone interact. energy: -0.003
local terms energy: -150.824529
where:
bonds (distance) C4'-P energy: -27.568
bonds (distance) P-C4' energy: -27.052
flat angles C4'-P-C4' energy: -28.792
flat angles P-C4'-P energy: -19.117
tors. eta vs tors. theta energy: -48.295
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 307
Temperature: 1.050000
Total energy: -554.526734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.526734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.609344 (E_RNA)
where:
Base-Base interactions energy: -385.658
where: short stacking energy: -153.476
Base-Backbone interact. energy: -0.000
local terms energy: -170.884498
where:
bonds (distance) C4'-P energy: -28.036
bonds (distance) P-C4' energy: -29.950
flat angles C4'-P-C4' energy: -34.513
flat angles P-C4'-P energy: -27.235
tors. eta vs tors. theta energy: -51.150
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.933 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 307
Temperature: 1.100000
Total energy: -517.858468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.858468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.005090 (E_RNA)
where:
Base-Base interactions energy: -376.979
where: short stacking energy: -144.628
Base-Backbone interact. energy: -0.025
local terms energy: -141.000629
where:
bonds (distance) C4'-P energy: -27.374
bonds (distance) P-C4' energy: -20.443
flat angles C4'-P-C4' energy: -32.533
flat angles P-C4'-P energy: -18.826
tors. eta vs tors. theta energy: -41.825
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 307
Temperature: 1.150000
Total energy: -519.172345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.172345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.778370 (E_RNA)
where:
Base-Base interactions energy: -369.620
where: short stacking energy: -146.059
Base-Backbone interact. energy: -0.072
local terms energy: -150.085589
where:
bonds (distance) C4'-P energy: -23.600
bonds (distance) P-C4' energy: -29.793
flat angles C4'-P-C4' energy: -34.135
flat angles P-C4'-P energy: -14.809
tors. eta vs tors. theta energy: -47.747
Dist. restrs. and SS energy: 0.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 307
Temperature: 1.200000
Total energy: -512.225602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.225602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.908018 (E_RNA)
where:
Base-Base interactions energy: -376.818
where: short stacking energy: -153.036
Base-Backbone interact. energy: -0.123
local terms energy: -135.966940
where:
bonds (distance) C4'-P energy: -18.395
bonds (distance) P-C4' energy: -28.074
flat angles C4'-P-C4' energy: -26.839
flat angles P-C4'-P energy: -15.654
tors. eta vs tors. theta energy: -47.004
Dist. restrs. and SS energy: 0.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 307
Temperature: 1.250000
Total energy: -513.889647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.889647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.213385 (E_RNA)
where:
Base-Base interactions energy: -368.271
where: short stacking energy: -139.620
Base-Backbone interact. energy: -0.003
local terms energy: -145.938893
where:
bonds (distance) C4'-P energy: -24.612
bonds (distance) P-C4' energy: -27.126
flat angles C4'-P-C4' energy: -29.291
flat angles P-C4'-P energy: -19.730
tors. eta vs tors. theta energy: -45.180
Dist. restrs. and SS energy: 0.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 307
Temperature: 1.300000
Total energy: -513.185426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.185426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.555859 (E_RNA)
where:
Base-Base interactions energy: -378.548
where: short stacking energy: -149.823
Base-Backbone interact. energy: -0.001
local terms energy: -135.007241
where:
bonds (distance) C4'-P energy: -18.303
bonds (distance) P-C4' energy: -26.934
flat angles C4'-P-C4' energy: -25.868
flat angles P-C4'-P energy: -16.436
tors. eta vs tors. theta energy: -47.466
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 307
Temperature: 1.350000
Total energy: -495.030494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.030494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.298436 (E_RNA)
where:
Base-Base interactions energy: -348.937
where: short stacking energy: -129.202
Base-Backbone interact. energy: -0.003
local terms energy: -146.358670
where:
bonds (distance) C4'-P energy: -23.274
bonds (distance) P-C4' energy: -27.130
flat angles C4'-P-C4' energy: -31.445
flat angles P-C4'-P energy: -19.655
tors. eta vs tors. theta energy: -44.855
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 308
Temperature: 0.900000
Total energy: -571.413886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.413886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.544394 (E_RNA)
where:
Base-Base interactions energy: -402.468
where: short stacking energy: -164.277
Base-Backbone interact. energy: -0.001
local terms energy: -169.181182
where:
bonds (distance) C4'-P energy: -31.561
bonds (distance) P-C4' energy: -29.283
flat angles C4'-P-C4' energy: -31.829
flat angles P-C4'-P energy: -28.144
tors. eta vs tors. theta energy: -48.364
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 308
Temperature: 0.950000
Total energy: -556.740233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.740233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.023051 (E_RNA)
where:
Base-Base interactions energy: -391.446
where: short stacking energy: -155.106
Base-Backbone interact. energy: -0.009
local terms energy: -165.568388
where:
bonds (distance) C4'-P energy: -30.051
bonds (distance) P-C4' energy: -29.743
flat angles C4'-P-C4' energy: -31.931
flat angles P-C4'-P energy: -25.949
tors. eta vs tors. theta energy: -47.894
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 308
Temperature: 1.000000
Total energy: -544.031567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.031567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.229679 (E_RNA)
where:
Base-Base interactions energy: -382.521
where: short stacking energy: -145.698
Base-Backbone interact. energy: -0.001
local terms energy: -161.707846
where:
bonds (distance) C4'-P energy: -31.048
bonds (distance) P-C4' energy: -29.583
flat angles C4'-P-C4' energy: -29.922
flat angles P-C4'-P energy: -24.738
tors. eta vs tors. theta energy: -46.417
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 308
Temperature: 1.050000
Total energy: -544.730267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.730267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.938781 (E_RNA)
where:
Base-Base interactions energy: -390.665
where: short stacking energy: -153.086
Base-Backbone interact. energy: -0.000
local terms energy: -154.273583
where:
bonds (distance) C4'-P energy: -31.239
bonds (distance) P-C4' energy: -24.651
flat angles C4'-P-C4' energy: -30.456
flat angles P-C4'-P energy: -21.449
tors. eta vs tors. theta energy: -46.479
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 308
Temperature: 1.100000
Total energy: -527.612554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.612554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.883850 (E_RNA)
where:
Base-Base interactions energy: -377.588
where: short stacking energy: -150.548
Base-Backbone interact. energy: -0.009
local terms energy: -150.969785
where:
bonds (distance) C4'-P energy: -21.983
bonds (distance) P-C4' energy: -24.475
flat angles C4'-P-C4' energy: -33.483
flat angles P-C4'-P energy: -25.561
tors. eta vs tors. theta energy: -45.468
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 308
Temperature: 1.150000
Total energy: -513.924955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.924955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.126758 (E_RNA)
where:
Base-Base interactions energy: -377.269
where: short stacking energy: -145.264
Base-Backbone interact. energy: -0.285
local terms energy: -136.583794
where:
bonds (distance) C4'-P energy: -23.128
bonds (distance) P-C4' energy: -20.998
flat angles C4'-P-C4' energy: -26.901
flat angles P-C4'-P energy: -21.825
tors. eta vs tors. theta energy: -43.732
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 308
Temperature: 1.200000
Total energy: -522.610767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.610767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.906106 (E_RNA)
where:
Base-Base interactions energy: -383.988
where: short stacking energy: -147.676
Base-Backbone interact. energy: -0.210
local terms energy: -138.707630
where:
bonds (distance) C4'-P energy: -17.755
bonds (distance) P-C4' energy: -24.734
flat angles C4'-P-C4' energy: -26.437
flat angles P-C4'-P energy: -21.753
tors. eta vs tors. theta energy: -48.029
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 308
Temperature: 1.250000
Total energy: -511.850586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.850586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.421284 (E_RNA)
where:
Base-Base interactions energy: -372.523
where: short stacking energy: -147.569
Base-Backbone interact. energy: -0.019
local terms energy: -139.879865
where:
bonds (distance) C4'-P energy: -22.945
bonds (distance) P-C4' energy: -21.610
flat angles C4'-P-C4' energy: -29.394
flat angles P-C4'-P energy: -15.807
tors. eta vs tors. theta energy: -50.124
Dist. restrs. and SS energy: 0.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 308
Temperature: 1.300000
Total energy: -491.197713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.197713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.571349 (E_RNA)
where:
Base-Base interactions energy: -356.971
where: short stacking energy: -130.423
Base-Backbone interact. energy: -0.621
local terms energy: -133.978942
where:
bonds (distance) C4'-P energy: -18.988
bonds (distance) P-C4' energy: -25.168
flat angles C4'-P-C4' energy: -26.207
flat angles P-C4'-P energy: -18.997
tors. eta vs tors. theta energy: -44.619
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 308
Temperature: 1.350000
Total energy: -494.270517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.270517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.857173 (E_RNA)
where:
Base-Base interactions energy: -364.352
where: short stacking energy: -139.557
Base-Backbone interact. energy: -0.018
local terms energy: -130.727970
where:
bonds (distance) C4'-P energy: -24.661
bonds (distance) P-C4' energy: -18.280
flat angles C4'-P-C4' energy: -28.462
flat angles P-C4'-P energy: -17.835
tors. eta vs tors. theta energy: -41.491
Dist. restrs. and SS energy: 0.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 309
Temperature: 0.900000
Total energy: -569.895305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.895305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.187819 (E_RNA)
where:
Base-Base interactions energy: -394.962
where: short stacking energy: -158.550
Base-Backbone interact. energy: -0.001
local terms energy: -175.225611
where:
bonds (distance) C4'-P energy: -29.883
bonds (distance) P-C4' energy: -32.274
flat angles C4'-P-C4' energy: -36.197
flat angles P-C4'-P energy: -26.710
tors. eta vs tors. theta energy: -50.161
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 309
Temperature: 0.950000
Total energy: -547.329700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.329700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.827251 (E_RNA)
where:
Base-Base interactions energy: -389.080
where: short stacking energy: -146.505
Base-Backbone interact. energy: -0.289
local terms energy: -158.458152
where:
bonds (distance) C4'-P energy: -25.975
bonds (distance) P-C4' energy: -29.668
flat angles C4'-P-C4' energy: -32.125
flat angles P-C4'-P energy: -23.566
tors. eta vs tors. theta energy: -47.124
Dist. restrs. and SS energy: 0.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 309
Temperature: 1.000000
Total energy: -559.517448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.517448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.839009 (E_RNA)
where:
Base-Base interactions energy: -394.933
where: short stacking energy: -153.833
Base-Backbone interact. energy: -0.003
local terms energy: -164.903348
where:
bonds (distance) C4'-P energy: -27.845
bonds (distance) P-C4' energy: -31.798
flat angles C4'-P-C4' energy: -31.284
flat angles P-C4'-P energy: -22.891
tors. eta vs tors. theta energy: -51.086
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 309
Temperature: 1.050000
Total energy: -545.723961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.723961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.852839 (E_RNA)
where:
Base-Base interactions energy: -399.959
where: short stacking energy: -157.325
Base-Backbone interact. energy: -0.335
local terms energy: -145.558717
where:
bonds (distance) C4'-P energy: -27.129
bonds (distance) P-C4' energy: -27.124
flat angles C4'-P-C4' energy: -23.475
flat angles P-C4'-P energy: -22.308
tors. eta vs tors. theta energy: -45.523
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 309
Temperature: 1.100000
Total energy: -537.657986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.657986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.773441 (E_RNA)
where:
Base-Base interactions energy: -393.054
where: short stacking energy: -157.437
Base-Backbone interact. energy: 0.187
local terms energy: -144.906542
where:
bonds (distance) C4'-P energy: -22.882
bonds (distance) P-C4' energy: -22.124
flat angles C4'-P-C4' energy: -31.424
flat angles P-C4'-P energy: -18.646
tors. eta vs tors. theta energy: -49.831
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 309
Temperature: 1.150000
Total energy: -520.909537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.909537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.224693 (E_RNA)
where:
Base-Base interactions energy: -383.746
where: short stacking energy: -151.129
Base-Backbone interact. energy: -0.005
local terms energy: -140.078650
where:
bonds (distance) C4'-P energy: -23.535
bonds (distance) P-C4' energy: -20.155
flat angles C4'-P-C4' energy: -29.885
flat angles P-C4'-P energy: -23.678
tors. eta vs tors. theta energy: -42.825
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.606 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 309
Temperature: 1.200000
Total energy: -505.257944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.257944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.730808 (E_RNA)
where:
Base-Base interactions energy: -363.907
where: short stacking energy: -144.846
Base-Backbone interact. energy: -0.052
local terms energy: -141.771380
where:
bonds (distance) C4'-P energy: -22.203
bonds (distance) P-C4' energy: -27.328
flat angles C4'-P-C4' energy: -33.996
flat angles P-C4'-P energy: -12.220
tors. eta vs tors. theta energy: -46.025
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 309
Temperature: 1.250000
Total energy: -499.410614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.410614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.643346 (E_RNA)
where:
Base-Base interactions energy: -355.763
where: short stacking energy: -136.286
Base-Backbone interact. energy: -0.593
local terms energy: -143.287357
where:
bonds (distance) C4'-P energy: -17.719
bonds (distance) P-C4' energy: -25.365
flat angles C4'-P-C4' energy: -30.896
flat angles P-C4'-P energy: -24.084
tors. eta vs tors. theta energy: -45.223
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: 9, replica: 1
=====================================
Write number: 309
Temperature: 1.300000
Total energy: -492.233929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.233929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.895493 (E_RNA)
where:
Base-Base interactions energy: -362.309
where: short stacking energy: -139.943
Base-Backbone interact. energy: 0.351
local terms energy: -130.937160
where:
bonds (distance) C4'-P energy: -20.258
bonds (distance) P-C4' energy: -27.912
flat angles C4'-P-C4' energy: -23.145
flat angles P-C4'-P energy: -16.797
tors. eta vs tors. theta energy: -42.825
Dist. restrs. and SS energy: 0.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 309
Temperature: 1.350000
Total energy: -493.915959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.915959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.186059 (E_RNA)
where:
Base-Base interactions energy: -362.974
where: short stacking energy: -136.928
Base-Backbone interact. energy: -0.004
local terms energy: -131.375150
where:
bonds (distance) C4'-P energy: -20.715
bonds (distance) P-C4' energy: -22.391
flat angles C4'-P-C4' energy: -28.197
flat angles P-C4'-P energy: -17.478
tors. eta vs tors. theta energy: -42.594
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 310
Temperature: 0.900000
Total energy: -574.934917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.934917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.233903 (E_RNA)
where:
Base-Base interactions energy: -404.639
where: short stacking energy: -163.296
Base-Backbone interact. energy: -0.001
local terms energy: -170.593966
where:
bonds (distance) C4'-P energy: -26.606
bonds (distance) P-C4' energy: -32.390
flat angles C4'-P-C4' energy: -35.285
flat angles P-C4'-P energy: -25.559
tors. eta vs tors. theta energy: -50.753
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 310
Temperature: 0.950000
Total energy: -553.963132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.963132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.388519 (E_RNA)
where:
Base-Base interactions energy: -395.407
where: short stacking energy: -160.519
Base-Backbone interact. energy: -0.127
local terms energy: -159.477274
where:
bonds (distance) C4'-P energy: -25.472
bonds (distance) P-C4' energy: -28.095
flat angles C4'-P-C4' energy: -33.205
flat angles P-C4'-P energy: -25.078
tors. eta vs tors. theta energy: -47.626
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 310
Temperature: 1.000000
Total energy: -555.736981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.736981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.997786 (E_RNA)
where:
Base-Base interactions energy: -401.933
where: short stacking energy: -158.730
Base-Backbone interact. energy: -0.001
local terms energy: -154.064648
where:
bonds (distance) C4'-P energy: -21.408
bonds (distance) P-C4' energy: -26.564
flat angles C4'-P-C4' energy: -32.796
flat angles P-C4'-P energy: -25.441
tors. eta vs tors. theta energy: -47.856
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 310
Temperature: 1.050000
Total energy: -545.982476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.982476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.584970 (E_RNA)
where:
Base-Base interactions energy: -397.162
where: short stacking energy: -161.997
Base-Backbone interact. energy: -0.001
local terms energy: -153.809150
where:
bonds (distance) C4'-P energy: -20.734
bonds (distance) P-C4' energy: -27.773
flat angles C4'-P-C4' energy: -30.331
flat angles P-C4'-P energy: -24.192
tors. eta vs tors. theta energy: -50.779
Dist. restrs. and SS energy: 0.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.387 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 310
Temperature: 1.100000
Total energy: -532.060326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.060326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.190719 (E_RNA)
where:
Base-Base interactions energy: -384.068
where: short stacking energy: -148.803
Base-Backbone interact. energy: -0.011
local terms energy: -148.111555
where:
bonds (distance) C4'-P energy: -27.801
bonds (distance) P-C4' energy: -31.374
flat angles C4'-P-C4' energy: -25.920
flat angles P-C4'-P energy: -17.995
tors. eta vs tors. theta energy: -45.021
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 310
Temperature: 1.150000
Total energy: -528.345703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.345703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.625530 (E_RNA)
where:
Base-Base interactions energy: -385.130
where: short stacking energy: -148.474
Base-Backbone interact. energy: 1.209
local terms energy: -144.704847
where:
bonds (distance) C4'-P energy: -24.641
bonds (distance) P-C4' energy: -17.815
flat angles C4'-P-C4' energy: -31.217
flat angles P-C4'-P energy: -24.964
tors. eta vs tors. theta energy: -46.067
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 310
Temperature: 1.200000
Total energy: -518.326465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.326465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.680238 (E_RNA)
where:
Base-Base interactions energy: -375.390
where: short stacking energy: -146.522
Base-Backbone interact. energy: -0.001
local terms energy: -143.289296
where:
bonds (distance) C4'-P energy: -24.200
bonds (distance) P-C4' energy: -17.762
flat angles C4'-P-C4' energy: -34.444
flat angles P-C4'-P energy: -20.583
tors. eta vs tors. theta energy: -46.300
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 310
Temperature: 1.250000
Total energy: -490.690390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.690390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.012174 (E_RNA)
where:
Base-Base interactions energy: -358.084
where: short stacking energy: -137.785
Base-Backbone interact. energy: -0.167
local terms energy: -132.761752
where:
bonds (distance) C4'-P energy: -22.016
bonds (distance) P-C4' energy: -20.335
flat angles C4'-P-C4' energy: -30.961
flat angles P-C4'-P energy: -20.587
tors. eta vs tors. theta energy: -38.864
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 310
Temperature: 1.300000
Total energy: -480.612798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.612798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.017608 (E_RNA)
where:
Base-Base interactions energy: -357.108
where: short stacking energy: -136.805
Base-Backbone interact. energy: -0.266
local terms energy: -123.643488
where:
bonds (distance) C4'-P energy: -27.401
bonds (distance) P-C4' energy: -12.497
flat angles C4'-P-C4' energy: -24.138
flat angles P-C4'-P energy: -20.147
tors. eta vs tors. theta energy: -39.461
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 310
Temperature: 1.350000
Total energy: -481.448168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.448168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.666983 (E_RNA)
where:
Base-Base interactions energy: -360.381
where: short stacking energy: -132.243
Base-Backbone interact. energy: -0.043
local terms energy: -121.509075
where:
bonds (distance) C4'-P energy: -24.193
bonds (distance) P-C4' energy: -22.890
flat angles C4'-P-C4' energy: -17.241
flat angles P-C4'-P energy: -15.497
tors. eta vs tors. theta energy: -41.688
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 311
Temperature: 0.900000
Total energy: -557.260381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.260381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.441507 (E_RNA)
where:
Base-Base interactions energy: -400.779
where: short stacking energy: -155.467
Base-Backbone interact. energy: -0.013
local terms energy: -156.927423
where:
bonds (distance) C4'-P energy: -26.221
bonds (distance) P-C4' energy: -30.962
flat angles C4'-P-C4' energy: -31.620
flat angles P-C4'-P energy: -24.032
tors. eta vs tors. theta energy: -44.093
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 311
Temperature: 0.950000
Total energy: -552.855114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.855114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.970391 (E_RNA)
where:
Base-Base interactions energy: -396.191
where: short stacking energy: -155.457
Base-Backbone interact. energy: -0.129
local terms energy: -156.853194
where:
bonds (distance) C4'-P energy: -23.455
bonds (distance) P-C4' energy: -29.213
flat angles C4'-P-C4' energy: -31.741
flat angles P-C4'-P energy: -26.479
tors. eta vs tors. theta energy: -45.966
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 311
Temperature: 1.000000
Total energy: -554.785484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.785484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.981879 (E_RNA)
where:
Base-Base interactions energy: -393.878
where: short stacking energy: -154.522
Base-Backbone interact. energy: -0.074
local terms energy: -161.029443
where:
bonds (distance) C4'-P energy: -26.151
bonds (distance) P-C4' energy: -26.651
flat angles C4'-P-C4' energy: -34.901
flat angles P-C4'-P energy: -22.974
tors. eta vs tors. theta energy: -50.352
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 311
Temperature: 1.050000
Total energy: -550.133851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.133851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.433724 (E_RNA)
where:
Base-Base interactions energy: -383.189
where: short stacking energy: -152.196
Base-Backbone interact. energy: -0.001
local terms energy: -167.287309
where:
bonds (distance) C4'-P energy: -27.230
bonds (distance) P-C4' energy: -31.098
flat angles C4'-P-C4' energy: -32.392
flat angles P-C4'-P energy: -26.055
tors. eta vs tors. theta energy: -50.512
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 311
Temperature: 1.100000
Total energy: -523.390633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.390633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.808839 (E_RNA)
where:
Base-Base interactions energy: -377.690
where: short stacking energy: -146.242
Base-Backbone interact. energy: -0.125
local terms energy: -145.994560
where:
bonds (distance) C4'-P energy: -25.880
bonds (distance) P-C4' energy: -25.666
flat angles C4'-P-C4' energy: -29.076
flat angles P-C4'-P energy: -21.400
tors. eta vs tors. theta energy: -43.973
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 311
Temperature: 1.150000
Total energy: -516.155692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.155692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.293939 (E_RNA)
where:
Base-Base interactions energy: -368.298
where: short stacking energy: -141.902
Base-Backbone interact. energy: -0.090
local terms energy: -147.906062
where:
bonds (distance) C4'-P energy: -23.449
bonds (distance) P-C4' energy: -22.830
flat angles C4'-P-C4' energy: -32.574
flat angles P-C4'-P energy: -25.878
tors. eta vs tors. theta energy: -43.175
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: 7, replica: 6
=====================================
Write number: 311
Temperature: 1.200000
Total energy: -513.001760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.001760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.621321 (E_RNA)
where:
Base-Base interactions energy: -365.051
where: short stacking energy: -142.015
Base-Backbone interact. energy: -0.003
local terms energy: -148.567967
where:
bonds (distance) C4'-P energy: -28.702
bonds (distance) P-C4' energy: -24.853
flat angles C4'-P-C4' energy: -28.710
flat angles P-C4'-P energy: -23.448
tors. eta vs tors. theta energy: -42.856
Dist. restrs. and SS energy: 0.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 311
Temperature: 1.250000
Total energy: -512.818164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.818164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.136398 (E_RNA)
where:
Base-Base interactions energy: -358.533
where: short stacking energy: -141.953
Base-Backbone interact. energy: -0.006
local terms energy: -154.597185
where:
bonds (distance) C4'-P energy: -25.122
bonds (distance) P-C4' energy: -30.782
flat angles C4'-P-C4' energy: -31.528
flat angles P-C4'-P energy: -24.637
tors. eta vs tors. theta energy: -42.528
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 311
Temperature: 1.300000
Total energy: -486.978337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.978337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.656261 (E_RNA)
where:
Base-Base interactions energy: -365.496
where: short stacking energy: -135.153
Base-Backbone interact. energy: -0.326
local terms energy: -122.102852
where:
bonds (distance) C4'-P energy: -28.268
bonds (distance) P-C4' energy: -17.684
flat angles C4'-P-C4' energy: -20.652
flat angles P-C4'-P energy: -16.127
tors. eta vs tors. theta energy: -39.372
Dist. restrs. and SS energy: 0.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 311
Temperature: 1.350000
Total energy: -497.287618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.287618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.448866 (E_RNA)
where:
Base-Base interactions energy: -357.952
where: short stacking energy: -139.166
Base-Backbone interact. energy: -0.013
local terms energy: -140.483671
where:
bonds (distance) C4'-P energy: -21.836
bonds (distance) P-C4' energy: -24.539
flat angles C4'-P-C4' energy: -30.516
flat angles P-C4'-P energy: -16.828
tors. eta vs tors. theta energy: -46.764
Dist. restrs. and SS energy: 1.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 312
Temperature: 0.900000
Total energy: -560.656886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.656886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.769481 (E_RNA)
where:
Base-Base interactions energy: -401.851
where: short stacking energy: -150.366
Base-Backbone interact. energy: -0.003
local terms energy: -158.915022
where:
bonds (distance) C4'-P energy: -29.196
bonds (distance) P-C4' energy: -32.583
flat angles C4'-P-C4' energy: -31.415
flat angles P-C4'-P energy: -21.528
tors. eta vs tors. theta energy: -44.194
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 312
Temperature: 0.950000
Total energy: -564.479415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.479415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.564832 (E_RNA)
where:
Base-Base interactions energy: -404.588
where: short stacking energy: -161.165
Base-Backbone interact. energy: -0.002
local terms energy: -159.975441
where:
bonds (distance) C4'-P energy: -25.919
bonds (distance) P-C4' energy: -25.506
flat angles C4'-P-C4' energy: -34.489
flat angles P-C4'-P energy: -26.067
tors. eta vs tors. theta energy: -47.994
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: 3, replica: 4
=====================================
Write number: 312
Temperature: 1.000000
Total energy: -546.223836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.223836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.447023 (E_RNA)
where:
Base-Base interactions energy: -390.225
where: short stacking energy: -159.725
Base-Backbone interact. energy: -0.079
local terms energy: -156.695494
where:
bonds (distance) C4'-P energy: -25.124
bonds (distance) P-C4' energy: -28.630
flat angles C4'-P-C4' energy: -33.057
flat angles P-C4'-P energy: -23.536
tors. eta vs tors. theta energy: -46.350
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 312
Temperature: 1.050000
Total energy: -549.614719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.614719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.814242 (E_RNA)
where:
Base-Base interactions energy: -390.239
where: short stacking energy: -155.087
Base-Backbone interact. energy: -0.001
local terms energy: -159.872128
where:
bonds (distance) C4'-P energy: -29.056
bonds (distance) P-C4' energy: -27.173
flat angles C4'-P-C4' energy: -33.492
flat angles P-C4'-P energy: -22.955
tors. eta vs tors. theta energy: -47.196
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 312
Temperature: 1.100000
Total energy: -529.231106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.231106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.545361 (E_RNA)
where:
Base-Base interactions energy: -393.514
where: short stacking energy: -151.407
Base-Backbone interact. energy: 1.257
local terms energy: -137.288119
where:
bonds (distance) C4'-P energy: -17.595
bonds (distance) P-C4' energy: -20.015
flat angles C4'-P-C4' energy: -29.843
flat angles P-C4'-P energy: -24.022
tors. eta vs tors. theta energy: -45.813
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 312
Temperature: 1.150000
Total energy: -531.496306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.496306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.710303 (E_RNA)
where:
Base-Base interactions energy: -386.547
where: short stacking energy: -147.082
Base-Backbone interact. energy: -0.099
local terms energy: -145.065078
where:
bonds (distance) C4'-P energy: -19.808
bonds (distance) P-C4' energy: -31.307
flat angles C4'-P-C4' energy: -30.594
flat angles P-C4'-P energy: -18.062
tors. eta vs tors. theta energy: -45.295
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 312
Temperature: 1.200000
Total energy: -521.511761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.511761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.980152 (E_RNA)
where:
Base-Base interactions energy: -368.651
where: short stacking energy: -144.477
Base-Backbone interact. energy: -0.161
local terms energy: -153.407991
where:
bonds (distance) C4'-P energy: -25.513
bonds (distance) P-C4' energy: -28.756
flat angles C4'-P-C4' energy: -31.373
flat angles P-C4'-P energy: -23.246
tors. eta vs tors. theta energy: -44.519
Dist. restrs. and SS energy: 0.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 312
Temperature: 1.250000
Total energy: -500.212074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.212074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.385808 (E_RNA)
where:
Base-Base interactions energy: -371.900
where: short stacking energy: -146.313
Base-Backbone interact. energy: -0.002
local terms energy: -128.483563
where:
bonds (distance) C4'-P energy: -20.849
bonds (distance) P-C4' energy: -16.931
flat angles C4'-P-C4' energy: -30.676
flat angles P-C4'-P energy: -15.936
tors. eta vs tors. theta energy: -44.092
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 312
Temperature: 1.300000
Total energy: -506.463994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.463994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.858484 (E_RNA)
where:
Base-Base interactions energy: -361.104
where: short stacking energy: -141.862
Base-Backbone interact. energy: -0.002
local terms energy: -145.752592
where:
bonds (distance) C4'-P energy: -29.160
bonds (distance) P-C4' energy: -20.949
flat angles C4'-P-C4' energy: -29.893
flat angles P-C4'-P energy: -19.714
tors. eta vs tors. theta energy: -46.036
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 312
Temperature: 1.350000
Total energy: -500.519118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.519118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.718169 (E_RNA)
where:
Base-Base interactions energy: -362.985
where: short stacking energy: -141.055
Base-Backbone interact. energy: -0.003
local terms energy: -139.348668
where:
bonds (distance) C4'-P energy: -23.843
bonds (distance) P-C4' energy: -21.281
flat angles C4'-P-C4' energy: -28.396
flat angles P-C4'-P energy: -19.833
tors. eta vs tors. theta energy: -45.995
Dist. restrs. and SS energy: 1.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 313
Temperature: 0.900000
Total energy: -559.216710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.216710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.438930 (E_RNA)
where:
Base-Base interactions energy: -398.214
where: short stacking energy: -157.990
Base-Backbone interact. energy: -0.011
local terms energy: -163.968169
where:
bonds (distance) C4'-P energy: -29.506
bonds (distance) P-C4' energy: -30.192
flat angles C4'-P-C4' energy: -33.553
flat angles P-C4'-P energy: -22.559
tors. eta vs tors. theta energy: -48.157
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.754 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 313
Temperature: 0.950000
Total energy: -552.967436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.967436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.348352 (E_RNA)
where:
Base-Base interactions energy: -393.493
where: short stacking energy: -156.002
Base-Backbone interact. energy: -0.029
local terms energy: -159.825900
where:
bonds (distance) C4'-P energy: -30.299
bonds (distance) P-C4' energy: -29.325
flat angles C4'-P-C4' energy: -29.950
flat angles P-C4'-P energy: -23.040
tors. eta vs tors. theta energy: -47.211
Dist. restrs. and SS energy: 0.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 313
Temperature: 1.000000
Total energy: -535.860645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.860645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.429092 (E_RNA)
where:
Base-Base interactions energy: -385.203
where: short stacking energy: -153.030
Base-Backbone interact. energy: -0.002
local terms energy: -151.223961
where:
bonds (distance) C4'-P energy: -22.125
bonds (distance) P-C4' energy: -27.337
flat angles C4'-P-C4' energy: -33.109
flat angles P-C4'-P energy: -18.578
tors. eta vs tors. theta energy: -50.075
Dist. restrs. and SS energy: 0.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 313
Temperature: 1.050000
Total energy: -549.493258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.493258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.502504 (E_RNA)
where:
Base-Base interactions energy: -397.400
where: short stacking energy: -158.208
Base-Backbone interact. energy: -0.003
local terms energy: -153.099367
where:
bonds (distance) C4'-P energy: -26.123
bonds (distance) P-C4' energy: -28.065
flat angles C4'-P-C4' energy: -25.816
flat angles P-C4'-P energy: -25.565
tors. eta vs tors. theta energy: -47.529
Dist. restrs. and SS energy: 1.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 313
Temperature: 1.100000
Total energy: -530.934459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.934459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.345137 (E_RNA)
where:
Base-Base interactions energy: -385.388
where: short stacking energy: -147.225
Base-Backbone interact. energy: -0.030
local terms energy: -145.927134
where:
bonds (distance) C4'-P energy: -23.524
bonds (distance) P-C4' energy: -24.503
flat angles C4'-P-C4' energy: -32.209
flat angles P-C4'-P energy: -21.557
tors. eta vs tors. theta energy: -44.135
Dist. restrs. and SS energy: 0.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 313
Temperature: 1.150000
Total energy: -526.505416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.505416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.806884 (E_RNA)
where:
Base-Base interactions energy: -373.339
where: short stacking energy: -152.061
Base-Backbone interact. energy: -0.010
local terms energy: -154.299962
where:
bonds (distance) C4'-P energy: -28.387
bonds (distance) P-C4' energy: -23.088
flat angles C4'-P-C4' energy: -33.624
flat angles P-C4'-P energy: -22.532
tors. eta vs tors. theta energy: -46.669
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.842 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 313
Temperature: 1.200000
Total energy: -515.801186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.801186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.492951 (E_RNA)
where:
Base-Base interactions energy: -369.327
where: short stacking energy: -145.527
Base-Backbone interact. energy: -0.117
local terms energy: -147.771690
where:
bonds (distance) C4'-P energy: -26.844
bonds (distance) P-C4' energy: -30.178
flat angles C4'-P-C4' energy: -28.511
flat angles P-C4'-P energy: -18.462
tors. eta vs tors. theta energy: -43.777
Dist. restrs. and SS energy: 0.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.723 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 313
Temperature: 1.250000
Total energy: -515.133091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.133091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.200957 (E_RNA)
where:
Base-Base interactions energy: -375.878
where: short stacking energy: -139.546
Base-Backbone interact. energy: -0.006
local terms energy: -139.317071
where:
bonds (distance) C4'-P energy: -18.742
bonds (distance) P-C4' energy: -22.122
flat angles C4'-P-C4' energy: -32.544
flat angles P-C4'-P energy: -22.681
tors. eta vs tors. theta energy: -43.227
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: 6
=====================================
Write number: 313
Temperature: 1.300000
Total energy: -490.687586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.687586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.536602 (E_RNA)
where:
Base-Base interactions energy: -350.742
where: short stacking energy: -138.861
Base-Backbone interact. energy: -0.107
local terms energy: -140.905771
where:
bonds (distance) C4'-P energy: -27.883
bonds (distance) P-C4' energy: -25.272
flat angles C4'-P-C4' energy: -28.441
flat angles P-C4'-P energy: -17.714
tors. eta vs tors. theta energy: -41.596
Dist. restrs. and SS energy: 0.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 313
Temperature: 1.350000
Total energy: -499.561765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.561765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.811317 (E_RNA)
where:
Base-Base interactions energy: -357.346
where: short stacking energy: -140.997
Base-Backbone interact. energy: -0.128
local terms energy: -142.337100
where:
bonds (distance) C4'-P energy: -26.152
bonds (distance) P-C4' energy: -22.258
flat angles C4'-P-C4' energy: -27.682
flat angles P-C4'-P energy: -23.100
tors. eta vs tors. theta energy: -43.145
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 314
Temperature: 0.900000
Total energy: -553.803806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.803806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.245259 (E_RNA)
where:
Base-Base interactions energy: -389.403
where: short stacking energy: -155.869
Base-Backbone interact. energy: -0.014
local terms energy: -164.828606
where:
bonds (distance) C4'-P energy: -29.141
bonds (distance) P-C4' energy: -32.426
flat angles C4'-P-C4' energy: -33.009
flat angles P-C4'-P energy: -20.435
tors. eta vs tors. theta energy: -49.818
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 314
Temperature: 0.950000
Total energy: -559.792486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.792486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.978161 (E_RNA)
where:
Base-Base interactions energy: -398.213
where: short stacking energy: -160.646
Base-Backbone interact. energy: -0.001
local terms energy: -161.764734
where:
bonds (distance) C4'-P energy: -30.357
bonds (distance) P-C4' energy: -28.165
flat angles C4'-P-C4' energy: -29.816
flat angles P-C4'-P energy: -23.115
tors. eta vs tors. theta energy: -50.312
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 314
Temperature: 1.000000
Total energy: -550.420360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.420360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.904363 (E_RNA)
where:
Base-Base interactions energy: -387.531
where: short stacking energy: -159.486
Base-Backbone interact. energy: -0.002
local terms energy: -163.370811
where:
bonds (distance) C4'-P energy: -30.347
bonds (distance) P-C4' energy: -29.097
flat angles C4'-P-C4' energy: -31.748
flat angles P-C4'-P energy: -24.839
tors. eta vs tors. theta energy: -47.340
Dist. restrs. and SS energy: 0.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 314
Temperature: 1.050000
Total energy: -532.969553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.969553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.391440 (E_RNA)
where:
Base-Base interactions energy: -380.389
where: short stacking energy: -147.332
Base-Backbone interact. energy: -0.017
local terms energy: -152.986220
where:
bonds (distance) C4'-P energy: -27.791
bonds (distance) P-C4' energy: -26.398
flat angles C4'-P-C4' energy: -30.168
flat angles P-C4'-P energy: -22.301
tors. eta vs tors. theta energy: -46.329
Dist. restrs. and SS energy: 0.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 314
Temperature: 1.100000
Total energy: -538.123962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.123962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.405765 (E_RNA)
where:
Base-Base interactions energy: -385.475
where: short stacking energy: -153.263
Base-Backbone interact. energy: -0.238
local terms energy: -152.692047
where:
bonds (distance) C4'-P energy: -19.744
bonds (distance) P-C4' energy: -33.863
flat angles C4'-P-C4' energy: -27.825
flat angles P-C4'-P energy: -19.966
tors. eta vs tors. theta energy: -51.293
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 314
Temperature: 1.150000
Total energy: -522.639325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.639325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.892668 (E_RNA)
where:
Base-Base interactions energy: -377.880
where: short stacking energy: -145.542
Base-Backbone interact. energy: -0.003
local terms energy: -145.009397
where:
bonds (distance) C4'-P energy: -25.312
bonds (distance) P-C4' energy: -22.197
flat angles C4'-P-C4' energy: -31.931
flat angles P-C4'-P energy: -22.324
tors. eta vs tors. theta energy: -43.245
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 314
Temperature: 1.200000
Total energy: -517.671861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.671861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.090311 (E_RNA)
where:
Base-Base interactions energy: -366.333
where: short stacking energy: -144.498
Base-Backbone interact. energy: -0.661
local terms energy: -151.342552
where:
bonds (distance) C4'-P energy: -19.155
bonds (distance) P-C4' energy: -30.792
flat angles C4'-P-C4' energy: -33.538
flat angles P-C4'-P energy: -21.760
tors. eta vs tors. theta energy: -46.097
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 314
Temperature: 1.250000
Total energy: -521.906472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.906472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.200615 (E_RNA)
where:
Base-Base interactions energy: -374.784
where: short stacking energy: -150.946
Base-Backbone interact. energy: -0.553
local terms energy: -146.863081
where:
bonds (distance) C4'-P energy: -25.365
bonds (distance) P-C4' energy: -30.480
flat angles C4'-P-C4' energy: -29.087
flat angles P-C4'-P energy: -18.939
tors. eta vs tors. theta energy: -42.993
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 314
Temperature: 1.300000
Total energy: -504.879730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.879730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.745354 (E_RNA)
where:
Base-Base interactions energy: -368.698
where: short stacking energy: -146.428
Base-Backbone interact. energy: -0.279
local terms energy: -140.178341
where:
bonds (distance) C4'-P energy: -19.778
bonds (distance) P-C4' energy: -22.479
flat angles C4'-P-C4' energy: -30.570
flat angles P-C4'-P energy: -21.146
tors. eta vs tors. theta energy: -46.206
Dist. restrs. and SS energy: 0.866 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.410 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 314
Temperature: 1.350000
Total energy: -493.338716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.338716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.745690 (E_RNA)
where:
Base-Base interactions energy: -356.124
where: short stacking energy: -134.138
Base-Backbone interact. energy: -0.015
local terms energy: -139.535252
where:
bonds (distance) C4'-P energy: -27.716
bonds (distance) P-C4' energy: -26.234
flat angles C4'-P-C4' energy: -26.457
flat angles P-C4'-P energy: -14.088
tors. eta vs tors. theta energy: -45.040
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.929 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 315
Temperature: 0.900000
Total energy: -559.720668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.720668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.860398 (E_RNA)
where:
Base-Base interactions energy: -398.639
where: short stacking energy: -160.554
Base-Backbone interact. energy: -0.001
local terms energy: -161.220856
where:
bonds (distance) C4'-P energy: -28.353
bonds (distance) P-C4' energy: -29.113
flat angles C4'-P-C4' energy: -31.767
flat angles P-C4'-P energy: -23.851
tors. eta vs tors. theta energy: -48.137
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: 2
=====================================
Write number: 315
Temperature: 0.950000
Total energy: -564.118394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.118394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.143712 (E_RNA)
where:
Base-Base interactions energy: -397.535
where: short stacking energy: -153.791
Base-Backbone interact. energy: -0.001
local terms energy: -166.607635
where:
bonds (distance) C4'-P energy: -26.650
bonds (distance) P-C4' energy: -28.503
flat angles C4'-P-C4' energy: -34.721
flat angles P-C4'-P energy: -26.095
tors. eta vs tors. theta energy: -50.639
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: 7
=====================================
Write number: 315
Temperature: 1.000000
Total energy: -546.445462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.445462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.614069 (E_RNA)
where:
Base-Base interactions energy: -397.618
where: short stacking energy: -157.022
Base-Backbone interact. energy: -0.281
local terms energy: -148.715334
where:
bonds (distance) C4'-P energy: -20.478
bonds (distance) P-C4' energy: -26.446
flat angles C4'-P-C4' energy: -32.708
flat angles P-C4'-P energy: -23.373
tors. eta vs tors. theta energy: -45.711
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 315
Temperature: 1.050000
Total energy: -533.401900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.401900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.454438 (E_RNA)
where:
Base-Base interactions energy: -385.268
where: short stacking energy: -153.528
Base-Backbone interact. energy: -0.011
local terms energy: -148.175718
where:
bonds (distance) C4'-P energy: -26.191
bonds (distance) P-C4' energy: -21.412
flat angles C4'-P-C4' energy: -29.038
flat angles P-C4'-P energy: -20.900
tors. eta vs tors. theta energy: -50.634
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 315
Temperature: 1.100000
Total energy: -526.118163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.118163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.195569 (E_RNA)
where:
Base-Base interactions energy: -379.673
where: short stacking energy: -146.914
Base-Backbone interact. energy: -0.002
local terms energy: -146.521034
where:
bonds (distance) C4'-P energy: -25.594
bonds (distance) P-C4' energy: -25.255
flat angles C4'-P-C4' energy: -26.988
flat angles P-C4'-P energy: -22.129
tors. eta vs tors. theta energy: -46.556
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: 6, replica: 9
=====================================
Write number: 315
Temperature: 1.150000
Total energy: -532.410662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.410662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.249364 (E_RNA)
where:
Base-Base interactions energy: -382.044
where: short stacking energy: -150.684
Base-Backbone interact. energy: -0.002
local terms energy: -151.202467
where:
bonds (distance) C4'-P energy: -25.005
bonds (distance) P-C4' energy: -26.374
flat angles C4'-P-C4' energy: -31.106
flat angles P-C4'-P energy: -22.443
tors. eta vs tors. theta energy: -46.274
Dist. restrs. and SS energy: 0.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 315
Temperature: 1.200000
Total energy: -511.886760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.886760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.517346 (E_RNA)
where:
Base-Base interactions energy: -365.389
where: short stacking energy: -145.211
Base-Backbone interact. energy: -0.247
local terms energy: -147.825314
where:
bonds (distance) C4'-P energy: -23.371
bonds (distance) P-C4' energy: -26.831
flat angles C4'-P-C4' energy: -29.989
flat angles P-C4'-P energy: -18.675
tors. eta vs tors. theta energy: -48.959
Dist. restrs. and SS energy: 0.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.943 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 315
Temperature: 1.250000
Total energy: -504.428163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.428163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.833542 (E_RNA)
where:
Base-Base interactions energy: -370.435
where: short stacking energy: -140.517
Base-Backbone interact. energy: -0.368
local terms energy: -134.030798
where:
bonds (distance) C4'-P energy: -26.747
bonds (distance) P-C4' energy: -19.620
flat angles C4'-P-C4' energy: -25.484
flat angles P-C4'-P energy: -19.524
tors. eta vs tors. theta energy: -42.656
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 315
Temperature: 1.300000
Total energy: -472.388931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.388931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.075812 (E_RNA)
where:
Base-Base interactions energy: -338.421
where: short stacking energy: -134.115
Base-Backbone interact. energy: -0.005
local terms energy: -134.649743
where:
bonds (distance) C4'-P energy: -28.098
bonds (distance) P-C4' energy: -25.680
flat angles C4'-P-C4' energy: -28.029
flat angles P-C4'-P energy: -10.991
tors. eta vs tors. theta energy: -41.851
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: 10, replica: 6
=====================================
Write number: 315
Temperature: 1.350000
Total energy: -504.088433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.088433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.033936 (E_RNA)
where:
Base-Base interactions energy: -365.764
where: short stacking energy: -139.480
Base-Backbone interact. energy: -0.006
local terms energy: -139.264012
where:
bonds (distance) C4'-P energy: -24.452
bonds (distance) P-C4' energy: -15.539
flat angles C4'-P-C4' energy: -31.010
flat angles P-C4'-P energy: -22.954
tors. eta vs tors. theta energy: -45.310
Dist. restrs. and SS energy: 0.946 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 316
Temperature: 0.900000
Total energy: -563.362284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.362284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.639841 (E_RNA)
where:
Base-Base interactions energy: -394.421
where: short stacking energy: -154.392
Base-Backbone interact. energy: -0.002
local terms energy: -169.216807
where:
bonds (distance) C4'-P energy: -31.683
bonds (distance) P-C4' energy: -33.214
flat angles C4'-P-C4' energy: -33.938
flat angles P-C4'-P energy: -21.956
tors. eta vs tors. theta energy: -48.426
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 316
Temperature: 0.950000
Total energy: -561.031480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.031480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.226088 (E_RNA)
where:
Base-Base interactions energy: -401.315
where: short stacking energy: -159.754
Base-Backbone interact. energy: -0.025
local terms energy: -159.886304
where:
bonds (distance) C4'-P energy: -24.186
bonds (distance) P-C4' energy: -28.005
flat angles C4'-P-C4' energy: -30.281
flat angles P-C4'-P energy: -27.508
tors. eta vs tors. theta energy: -49.907
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 316
Temperature: 1.000000
Total energy: -548.807641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.807641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.112345 (E_RNA)
where:
Base-Base interactions energy: -396.652
where: short stacking energy: -159.151
Base-Backbone interact. energy: -0.049
local terms energy: -152.411236
where:
bonds (distance) C4'-P energy: -24.262
bonds (distance) P-C4' energy: -27.889
flat angles C4'-P-C4' energy: -31.829
flat angles P-C4'-P energy: -23.213
tors. eta vs tors. theta energy: -45.218
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 316
Temperature: 1.050000
Total energy: -548.480074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.480074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.704294 (E_RNA)
where:
Base-Base interactions energy: -392.431
where: short stacking energy: -154.284
Base-Backbone interact. energy: -0.248
local terms energy: -156.024686
where:
bonds (distance) C4'-P energy: -23.995
bonds (distance) P-C4' energy: -27.440
flat angles C4'-P-C4' energy: -31.742
flat angles P-C4'-P energy: -23.403
tors. eta vs tors. theta energy: -49.445
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 316
Temperature: 1.100000
Total energy: -529.484644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.484644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.747108 (E_RNA)
where:
Base-Base interactions energy: -376.756
where: short stacking energy: -146.682
Base-Backbone interact. energy: -0.006
local terms energy: -152.985859
where:
bonds (distance) C4'-P energy: -29.751
bonds (distance) P-C4' energy: -28.209
flat angles C4'-P-C4' energy: -30.648
flat angles P-C4'-P energy: -21.847
tors. eta vs tors. theta energy: -42.531
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 316
Temperature: 1.150000
Total energy: -515.631834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.631834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.928488 (E_RNA)
where:
Base-Base interactions energy: -379.611
where: short stacking energy: -143.371
Base-Backbone interact. energy: -0.160
local terms energy: -137.105462
where:
bonds (distance) C4'-P energy: -18.543
bonds (distance) P-C4' energy: -30.445
flat angles C4'-P-C4' energy: -28.609
flat angles P-C4'-P energy: -15.563
tors. eta vs tors. theta energy: -43.946
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.948 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 316
Temperature: 1.200000
Total energy: -515.764185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.764185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.850467 (E_RNA)
where:
Base-Base interactions energy: -369.219
where: short stacking energy: -144.205
Base-Backbone interact. energy: -0.291
local terms energy: -146.340826
where:
bonds (distance) C4'-P energy: -21.420
bonds (distance) P-C4' energy: -22.685
flat angles C4'-P-C4' energy: -30.928
flat angles P-C4'-P energy: -25.552
tors. eta vs tors. theta energy: -45.756
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 316
Temperature: 1.250000
Total energy: -514.740473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.740473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.853747 (E_RNA)
where:
Base-Base interactions energy: -377.596
where: short stacking energy: -147.757
Base-Backbone interact. energy: -0.239
local terms energy: -137.019575
where:
bonds (distance) C4'-P energy: -22.869
bonds (distance) P-C4' energy: -21.492
flat angles C4'-P-C4' energy: -27.137
flat angles P-C4'-P energy: -20.257
tors. eta vs tors. theta energy: -45.265
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 316
Temperature: 1.300000
Total energy: -508.949756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.949756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.599873 (E_RNA)
where:
Base-Base interactions energy: -370.400
where: short stacking energy: -138.156
Base-Backbone interact. energy: -0.261
local terms energy: -138.938433
where:
bonds (distance) C4'-P energy: -27.655
bonds (distance) P-C4' energy: -23.541
flat angles C4'-P-C4' energy: -24.848
flat angles P-C4'-P energy: -19.364
tors. eta vs tors. theta energy: -43.531
Dist. restrs. and SS energy: 0.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 316
Temperature: 1.350000
Total energy: -481.291815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.291815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.462002 (E_RNA)
where:
Base-Base interactions energy: -344.959
where: short stacking energy: -131.675
Base-Backbone interact. energy: -0.824
local terms energy: -136.087489
where:
bonds (distance) C4'-P energy: -23.437
bonds (distance) P-C4' energy: -24.173
flat angles C4'-P-C4' energy: -22.711
flat angles P-C4'-P energy: -22.056
tors. eta vs tors. theta energy: -43.710
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 317
Temperature: 0.900000
Total energy: -565.380685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.380685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.745188 (E_RNA)
where:
Base-Base interactions energy: -399.407
where: short stacking energy: -153.905
Base-Backbone interact. energy: -0.002
local terms energy: -166.620752
where:
bonds (distance) C4'-P energy: -28.076
bonds (distance) P-C4' energy: -30.060
flat angles C4'-P-C4' energy: -33.475
flat angles P-C4'-P energy: -24.672
tors. eta vs tors. theta energy: -50.338
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 317
Temperature: 0.950000
Total energy: -556.462064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.462064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.628355 (E_RNA)
where:
Base-Base interactions energy: -399.221
where: short stacking energy: -157.880
Base-Backbone interact. energy: -0.099
local terms energy: -157.308366
where:
bonds (distance) C4'-P energy: -30.362
bonds (distance) P-C4' energy: -21.512
flat angles C4'-P-C4' energy: -34.197
flat angles P-C4'-P energy: -23.205
tors. eta vs tors. theta energy: -48.032
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 317
Temperature: 1.000000
Total energy: -559.552492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.552492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.563733 (E_RNA)
where:
Base-Base interactions energy: -394.349
where: short stacking energy: -157.540
Base-Backbone interact. energy: -0.001
local terms energy: -165.902304
where:
bonds (distance) C4'-P energy: -26.857
bonds (distance) P-C4' energy: -31.281
flat angles C4'-P-C4' energy: -30.520
flat angles P-C4'-P energy: -24.085
tors. eta vs tors. theta energy: -53.160
Dist. restrs. and SS energy: 0.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.688 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 317
Temperature: 1.050000
Total energy: -533.653924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.653924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.729698 (E_RNA)
where:
Base-Base interactions energy: -383.682
where: short stacking energy: -146.638
Base-Backbone interact. energy: -0.130
local terms energy: -149.917426
where:
bonds (distance) C4'-P energy: -29.335
bonds (distance) P-C4' energy: -19.139
flat angles C4'-P-C4' energy: -29.980
flat angles P-C4'-P energy: -26.212
tors. eta vs tors. theta energy: -45.252
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 317
Temperature: 1.100000
Total energy: -550.533292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.533292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.682297 (E_RNA)
where:
Base-Base interactions energy: -386.317
where: short stacking energy: -154.462
Base-Backbone interact. energy: -0.130
local terms energy: -164.235052
where:
bonds (distance) C4'-P energy: -29.092
bonds (distance) P-C4' energy: -33.691
flat angles C4'-P-C4' energy: -33.137
flat angles P-C4'-P energy: -22.120
tors. eta vs tors. theta energy: -46.195
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 317
Temperature: 1.150000
Total energy: -523.670774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.670774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.123539 (E_RNA)
where:
Base-Base interactions energy: -385.883
where: short stacking energy: -149.891
Base-Backbone interact. energy: -0.031
local terms energy: -138.208819
where:
bonds (distance) C4'-P energy: -24.880
bonds (distance) P-C4' energy: -21.563
flat angles C4'-P-C4' energy: -27.084
flat angles P-C4'-P energy: -18.511
tors. eta vs tors. theta energy: -46.171
Dist. restrs. and SS energy: 0.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 317
Temperature: 1.200000
Total energy: -517.196822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.196822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.489743 (E_RNA)
where:
Base-Base interactions energy: -365.464
where: short stacking energy: -144.356
Base-Backbone interact. energy: -0.012
local terms energy: -152.014083
where:
bonds (distance) C4'-P energy: -22.520
bonds (distance) P-C4' energy: -29.858
flat angles C4'-P-C4' energy: -29.761
flat angles P-C4'-P energy: -20.397
tors. eta vs tors. theta energy: -49.478
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 317
Temperature: 1.250000
Total energy: -525.350425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.350425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.543361 (E_RNA)
where:
Base-Base interactions energy: -374.784
where: short stacking energy: -147.582
Base-Backbone interact. energy: -0.003
local terms energy: -152.252576
where:
bonds (distance) C4'-P energy: -27.860
bonds (distance) P-C4' energy: -23.236
flat angles C4'-P-C4' energy: -34.023
flat angles P-C4'-P energy: -18.704
tors. eta vs tors. theta energy: -48.430
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.497 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 317
Temperature: 1.300000
Total energy: -516.811315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.811315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.198865 (E_RNA)
where:
Base-Base interactions energy: -367.300
where: short stacking energy: -144.989
Base-Backbone interact. energy: -0.007
local terms energy: -149.891754
where:
bonds (distance) C4'-P energy: -22.032
bonds (distance) P-C4' energy: -25.127
flat angles C4'-P-C4' energy: -33.150
flat angles P-C4'-P energy: -22.247
tors. eta vs tors. theta energy: -47.336
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 317
Temperature: 1.350000
Total energy: -484.721285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.721285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.354635 (E_RNA)
where:
Base-Base interactions energy: -346.544
where: short stacking energy: -139.071
Base-Backbone interact. energy: -0.068
local terms energy: -139.553593
where:
bonds (distance) C4'-P energy: -23.065
bonds (distance) P-C4' energy: -26.666
flat angles C4'-P-C4' energy: -24.931
flat angles P-C4'-P energy: -18.348
tors. eta vs tors. theta energy: -46.544
Dist. restrs. and SS energy: 0.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.811 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 318
Temperature: 0.900000
Total energy: -565.550747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.550747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.675999 (E_RNA)
where:
Base-Base interactions energy: -400.224
where: short stacking energy: -157.946
Base-Backbone interact. energy: 0.384
local terms energy: -165.836105
where:
bonds (distance) C4'-P energy: -29.413
bonds (distance) P-C4' energy: -28.632
flat angles C4'-P-C4' energy: -32.611
flat angles P-C4'-P energy: -23.697
tors. eta vs tors. theta energy: -51.483
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 318
Temperature: 0.950000
Total energy: -558.904963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.904963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.081935 (E_RNA)
where:
Base-Base interactions energy: -403.909
where: short stacking energy: -157.587
Base-Backbone interact. energy: -0.003
local terms energy: -155.169958
where:
bonds (distance) C4'-P energy: -22.235
bonds (distance) P-C4' energy: -28.011
flat angles C4'-P-C4' energy: -32.459
flat angles P-C4'-P energy: -24.239
tors. eta vs tors. theta energy: -48.226
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 318
Temperature: 1.000000
Total energy: -551.779942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.779942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.231961 (E_RNA)
where:
Base-Base interactions energy: -391.342
where: short stacking energy: -161.068
Base-Backbone interact. energy: -0.012
local terms energy: -161.364714
where:
bonds (distance) C4'-P energy: -20.897
bonds (distance) P-C4' energy: -29.587
flat angles C4'-P-C4' energy: -35.507
flat angles P-C4'-P energy: -23.611
tors. eta vs tors. theta energy: -51.764
Dist. restrs. and SS energy: 0.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 318
Temperature: 1.050000
Total energy: -541.474657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.474657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.809461 (E_RNA)
where:
Base-Base interactions energy: -391.416
where: short stacking energy: -154.504
Base-Backbone interact. energy: -0.005
local terms energy: -150.388786
where:
bonds (distance) C4'-P energy: -26.292
bonds (distance) P-C4' energy: -24.834
flat angles C4'-P-C4' energy: -30.565
flat angles P-C4'-P energy: -22.417
tors. eta vs tors. theta energy: -46.280
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 318
Temperature: 1.100000
Total energy: -545.404643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.404643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.467185 (E_RNA)
where:
Base-Base interactions energy: -385.809
where: short stacking energy: -151.110
Base-Backbone interact. energy: -0.009
local terms energy: -159.648866
where:
bonds (distance) C4'-P energy: -28.105
bonds (distance) P-C4' energy: -30.702
flat angles C4'-P-C4' energy: -33.133
flat angles P-C4'-P energy: -21.294
tors. eta vs tors. theta energy: -46.414
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: 8
=====================================
Write number: 318
Temperature: 1.150000
Total energy: -515.438876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.438876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.760196 (E_RNA)
where:
Base-Base interactions energy: -375.783
where: short stacking energy: -147.149
Base-Backbone interact. energy: -0.043
local terms energy: -140.720360
where:
bonds (distance) C4'-P energy: -16.726
bonds (distance) P-C4' energy: -29.283
flat angles C4'-P-C4' energy: -29.896
flat angles P-C4'-P energy: -21.241
tors. eta vs tors. theta energy: -43.574
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.786 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 318
Temperature: 1.200000
Total energy: -516.074433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.074433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.760132 (E_RNA)
where:
Base-Base interactions energy: -372.837
where: short stacking energy: -144.506
Base-Backbone interact. energy: -0.009
local terms energy: -145.692114
where:
bonds (distance) C4'-P energy: -20.613
bonds (distance) P-C4' energy: -26.593
flat angles C4'-P-C4' energy: -27.041
flat angles P-C4'-P energy: -24.563
tors. eta vs tors. theta energy: -46.882
Dist. restrs. and SS energy: 0.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.778 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 318
Temperature: 1.250000
Total energy: -507.955767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.955767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.444381 (E_RNA)
where:
Base-Base interactions energy: -363.287
where: short stacking energy: -138.454
Base-Backbone interact. energy: -0.004
local terms energy: -145.152756
where:
bonds (distance) C4'-P energy: -27.638
bonds (distance) P-C4' energy: -19.839
flat angles C4'-P-C4' energy: -31.747
flat angles P-C4'-P energy: -19.494
tors. eta vs tors. theta energy: -46.435
Dist. restrs. and SS energy: 0.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 318
Temperature: 1.300000
Total energy: -502.886451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.886451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.372422 (E_RNA)
where:
Base-Base interactions energy: -362.940
where: short stacking energy: -132.713
Base-Backbone interact. energy: 1.074
local terms energy: -141.506655
where:
bonds (distance) C4'-P energy: -24.826
bonds (distance) P-C4' energy: -26.053
flat angles C4'-P-C4' energy: -31.061
flat angles P-C4'-P energy: -14.334
tors. eta vs tors. theta energy: -45.233
Dist. restrs. and SS energy: 0.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 318
Temperature: 1.350000
Total energy: -476.818345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.818345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.174835 (E_RNA)
where:
Base-Base interactions energy: -341.168
where: short stacking energy: -131.982
Base-Backbone interact. energy: -0.185
local terms energy: -136.716636
where:
bonds (distance) C4'-P energy: -26.123
bonds (distance) P-C4' energy: -25.837
flat angles C4'-P-C4' energy: -22.496
flat angles P-C4'-P energy: -20.084
tors. eta vs tors. theta energy: -42.177
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.895 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 319
Temperature: 0.900000
Total energy: -566.842726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.842726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.540618 (E_RNA)
where:
Base-Base interactions energy: -401.684
where: short stacking energy: -161.048
Base-Backbone interact. energy: -0.063
local terms energy: -166.596849
where:
bonds (distance) C4'-P energy: -27.527
bonds (distance) P-C4' energy: -31.330
flat angles C4'-P-C4' energy: -32.581
flat angles P-C4'-P energy: -24.671
tors. eta vs tors. theta energy: -50.488
Dist. restrs. and SS energy: 0.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.803 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 319
Temperature: 0.950000
Total energy: -561.848275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.848275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.954712 (E_RNA)
where:
Base-Base interactions energy: -394.322
where: short stacking energy: -156.302
Base-Backbone interact. energy: -0.003
local terms energy: -167.629250
where:
bonds (distance) C4'-P energy: -30.809
bonds (distance) P-C4' energy: -26.666
flat angles C4'-P-C4' energy: -35.260
flat angles P-C4'-P energy: -26.170
tors. eta vs tors. theta energy: -48.724
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 319
Temperature: 1.000000
Total energy: -538.961022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.961022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.120808 (E_RNA)
where:
Base-Base interactions energy: -381.297
where: short stacking energy: -144.194
Base-Backbone interact. energy: -0.001
local terms energy: -157.822865
where:
bonds (distance) C4'-P energy: -32.461
bonds (distance) P-C4' energy: -26.746
flat angles C4'-P-C4' energy: -33.630
flat angles P-C4'-P energy: -20.713
tors. eta vs tors. theta energy: -44.272
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 319
Temperature: 1.050000
Total energy: -535.835140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.835140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.274635 (E_RNA)
where:
Base-Base interactions energy: -383.408
where: short stacking energy: -145.626
Base-Backbone interact. energy: -0.002
local terms energy: -152.865267
where:
bonds (distance) C4'-P energy: -25.051
bonds (distance) P-C4' energy: -24.479
flat angles C4'-P-C4' energy: -32.877
flat angles P-C4'-P energy: -24.171
tors. eta vs tors. theta energy: -46.287
Dist. restrs. and SS energy: 0.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 319
Temperature: 1.100000
Total energy: -517.213999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.213999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.560466 (E_RNA)
where:
Base-Base interactions energy: -370.027
where: short stacking energy: -139.447
Base-Backbone interact. energy: -0.102
local terms energy: -147.431205
where:
bonds (distance) C4'-P energy: -25.842
bonds (distance) P-C4' energy: -27.177
flat angles C4'-P-C4' energy: -30.749
flat angles P-C4'-P energy: -19.634
tors. eta vs tors. theta energy: -44.029
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 319
Temperature: 1.150000
Total energy: -534.208322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.208322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.301435 (E_RNA)
where:
Base-Base interactions energy: -379.216
where: short stacking energy: -148.516
Base-Backbone interact. energy: -0.004
local terms energy: -155.081563
where:
bonds (distance) C4'-P energy: -24.847
bonds (distance) P-C4' energy: -25.525
flat angles C4'-P-C4' energy: -32.863
flat angles P-C4'-P energy: -24.282
tors. eta vs tors. theta energy: -47.565
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: 7, replica: 8
=====================================
Write number: 319
Temperature: 1.200000
Total energy: -525.732626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.732626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.160115 (E_RNA)
where:
Base-Base interactions energy: -371.862
where: short stacking energy: -145.409
Base-Backbone interact. energy: -0.159
local terms energy: -154.335677
where:
bonds (distance) C4'-P energy: -27.944
bonds (distance) P-C4' energy: -26.737
flat angles C4'-P-C4' energy: -33.857
flat angles P-C4'-P energy: -22.247
tors. eta vs tors. theta energy: -43.551
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 319
Temperature: 1.250000
Total energy: -509.396398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.396398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.411057 (E_RNA)
where:
Base-Base interactions energy: -364.081
where: short stacking energy: -139.894
Base-Backbone interact. energy: -0.206
local terms energy: -146.124073
where:
bonds (distance) C4'-P energy: -30.304
bonds (distance) P-C4' energy: -23.476
flat angles C4'-P-C4' energy: -30.561
flat angles P-C4'-P energy: -17.825
tors. eta vs tors. theta energy: -43.959
Dist. restrs. and SS energy: 1.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 319
Temperature: 1.300000
Total energy: -509.146353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.146353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.386770 (E_RNA)
where:
Base-Base interactions energy: -366.457
where: short stacking energy: -145.981
Base-Backbone interact. energy: -0.012
local terms energy: -142.917265
where:
bonds (distance) C4'-P energy: -26.489
bonds (distance) P-C4' energy: -20.084
flat angles C4'-P-C4' energy: -31.875
flat angles P-C4'-P energy: -15.750
tors. eta vs tors. theta energy: -48.720
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 319
Temperature: 1.350000
Total energy: -486.161077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.161077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.332127 (E_RNA)
where:
Base-Base interactions energy: -347.676
where: short stacking energy: -128.765
Base-Backbone interact. energy: -0.005
local terms energy: -144.113461
where:
bonds (distance) C4'-P energy: -18.355
bonds (distance) P-C4' energy: -33.835
flat angles C4'-P-C4' energy: -28.991
flat angles P-C4'-P energy: -19.285
tors. eta vs tors. theta energy: -43.648
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.463 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 320
Temperature: 0.900000
Total energy: -561.330178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.330178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.587794 (E_RNA)
where:
Base-Base interactions energy: -398.773
where: short stacking energy: -157.258
Base-Backbone interact. energy: -0.278
local terms energy: -162.536696
where:
bonds (distance) C4'-P energy: -27.224
bonds (distance) P-C4' energy: -26.353
flat angles C4'-P-C4' energy: -35.968
flat angles P-C4'-P energy: -23.993
tors. eta vs tors. theta energy: -48.999
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 320
Temperature: 0.950000
Total energy: -558.399862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.399862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.701649 (E_RNA)
where:
Base-Base interactions energy: -403.585
where: short stacking energy: -158.959
Base-Backbone interact. energy: -0.003
local terms energy: -156.251955
where:
bonds (distance) C4'-P energy: -25.171
bonds (distance) P-C4' energy: -31.172
flat angles C4'-P-C4' energy: -28.851
flat angles P-C4'-P energy: -21.496
tors. eta vs tors. theta energy: -49.562
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.138 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 320
Temperature: 1.000000
Total energy: -540.626680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.626680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.756634 (E_RNA)
where:
Base-Base interactions energy: -382.150
where: short stacking energy: -150.450
Base-Backbone interact. energy: -0.123
local terms energy: -158.482813
where:
bonds (distance) C4'-P energy: -28.842
bonds (distance) P-C4' energy: -31.471
flat angles C4'-P-C4' energy: -30.049
flat angles P-C4'-P energy: -20.648
tors. eta vs tors. theta energy: -47.473
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 320
Temperature: 1.050000
Total energy: -538.364826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.364826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.776497 (E_RNA)
where:
Base-Base interactions energy: -387.128
where: short stacking energy: -151.622
Base-Backbone interact. energy: -0.042
local terms energy: -152.090185
where:
bonds (distance) C4'-P energy: -22.388
bonds (distance) P-C4' energy: -29.004
flat angles C4'-P-C4' energy: -29.653
flat angles P-C4'-P energy: -23.930
tors. eta vs tors. theta energy: -47.116
Dist. restrs. and SS energy: 0.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 320
Temperature: 1.100000
Total energy: -542.561679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.561679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.912716 (E_RNA)
where:
Base-Base interactions energy: -391.636
where: short stacking energy: -155.099
Base-Backbone interact. energy: -0.046
local terms energy: -151.230730
where:
bonds (distance) C4'-P energy: -19.492
bonds (distance) P-C4' energy: -30.997
flat angles C4'-P-C4' energy: -35.052
flat angles P-C4'-P energy: -17.783
tors. eta vs tors. theta energy: -47.908
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 320
Temperature: 1.150000
Total energy: -515.334726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.334726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.275307 (E_RNA)
where:
Base-Base interactions energy: -372.838
where: short stacking energy: -145.817
Base-Backbone interact. energy: -0.015
local terms energy: -143.421907
where:
bonds (distance) C4'-P energy: -15.404
bonds (distance) P-C4' energy: -24.975
flat angles C4'-P-C4' energy: -30.021
flat angles P-C4'-P energy: -24.832
tors. eta vs tors. theta energy: -48.190
Dist. restrs. and SS energy: 0.941 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 320
Temperature: 1.200000
Total energy: -521.253869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.253869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.796432 (E_RNA)
where:
Base-Base interactions energy: -373.497
where: short stacking energy: -142.831
Base-Backbone interact. energy: 1.068
local terms energy: -149.367386
where:
bonds (distance) C4'-P energy: -25.772
bonds (distance) P-C4' energy: -22.367
flat angles C4'-P-C4' energy: -28.482
flat angles P-C4'-P energy: -24.036
tors. eta vs tors. theta energy: -48.710
Dist. restrs. and SS energy: 0.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 320
Temperature: 1.250000
Total energy: -511.240727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.240727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.535579 (E_RNA)
where:
Base-Base interactions energy: -381.739
where: short stacking energy: -144.397
Base-Backbone interact. energy: -0.086
local terms energy: -129.710612
where:
bonds (distance) C4'-P energy: -13.935
bonds (distance) P-C4' energy: -17.355
flat angles C4'-P-C4' energy: -33.272
flat angles P-C4'-P energy: -19.066
tors. eta vs tors. theta energy: -46.082
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: 9, replica: 1
=====================================
Write number: 320
Temperature: 1.300000
Total energy: -502.946138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.946138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.658546 (E_RNA)
where:
Base-Base interactions energy: -368.425
where: short stacking energy: -147.991
Base-Backbone interact. energy: -0.208
local terms energy: -135.658870
where:
bonds (distance) C4'-P energy: -27.808
bonds (distance) P-C4' energy: -23.935
flat angles C4'-P-C4' energy: -26.595
flat angles P-C4'-P energy: -15.241
tors. eta vs tors. theta energy: -42.080
Dist. restrs. and SS energy: 0.712 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 320
Temperature: 1.350000
Total energy: -500.220071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.220071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.400818 (E_RNA)
where:
Base-Base interactions energy: -361.819
where: short stacking energy: -143.871
Base-Backbone interact. energy: -0.024
local terms energy: -138.558117
where:
bonds (distance) C4'-P energy: -22.690
bonds (distance) P-C4' energy: -21.604
flat angles C4'-P-C4' energy: -32.599
flat angles P-C4'-P energy: -17.354
tors. eta vs tors. theta energy: -44.311
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: 1, replica: 3
=====================================
Write number: 321
Temperature: 0.900000
Total energy: -567.784629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.784629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.891774 (E_RNA)
where:
Base-Base interactions energy: -397.696
where: short stacking energy: -157.741
Base-Backbone interact. energy: -0.486
local terms energy: -169.709629
where:
bonds (distance) C4'-P energy: -28.720
bonds (distance) P-C4' energy: -31.963
flat angles C4'-P-C4' energy: -34.374
flat angles P-C4'-P energy: -23.709
tors. eta vs tors. theta energy: -50.944
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 321
Temperature: 0.950000
Total energy: -559.990070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.990070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.139379 (E_RNA)
where:
Base-Base interactions energy: -401.575
where: short stacking energy: -160.517
Base-Backbone interact. energy: -0.006
local terms energy: -158.571597
where:
bonds (distance) C4'-P energy: -29.305
bonds (distance) P-C4' energy: -27.510
flat angles C4'-P-C4' energy: -31.149
flat angles P-C4'-P energy: -22.785
tors. eta vs tors. theta energy: -47.822
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 321
Temperature: 1.000000
Total energy: -546.279702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.279702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.009178 (E_RNA)
where:
Base-Base interactions energy: -388.888
where: short stacking energy: -152.456
Base-Backbone interact. energy: 0.082
local terms energy: -158.202445
where:
bonds (distance) C4'-P energy: -29.257
bonds (distance) P-C4' energy: -25.412
flat angles C4'-P-C4' energy: -34.899
flat angles P-C4'-P energy: -22.840
tors. eta vs tors. theta energy: -45.795
Dist. restrs. and SS energy: 0.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 321
Temperature: 1.050000
Total energy: -540.035658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.035658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.152911 (E_RNA)
where:
Base-Base interactions energy: -386.169
where: short stacking energy: -151.046
Base-Backbone interact. energy: -0.008
local terms energy: -154.050461
where:
bonds (distance) C4'-P energy: -24.032
bonds (distance) P-C4' energy: -26.422
flat angles C4'-P-C4' energy: -27.603
flat angles P-C4'-P energy: -25.814
tors. eta vs tors. theta energy: -50.180
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 321
Temperature: 1.100000
Total energy: -535.477873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.477873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.662857 (E_RNA)
where:
Base-Base interactions energy: -384.869
where: short stacking energy: -153.291
Base-Backbone interact. energy: -0.006
local terms energy: -151.428495
where:
bonds (distance) C4'-P energy: -23.955
bonds (distance) P-C4' energy: -25.926
flat angles C4'-P-C4' energy: -31.453
flat angles P-C4'-P energy: -22.635
tors. eta vs tors. theta energy: -47.460
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.640 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 321
Temperature: 1.150000
Total energy: -532.850187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.850187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.357162 (E_RNA)
where:
Base-Base interactions energy: -384.172
where: short stacking energy: -152.858
Base-Backbone interact. energy: -0.044
local terms energy: -149.141417
where:
bonds (distance) C4'-P energy: -23.993
bonds (distance) P-C4' energy: -24.650
flat angles C4'-P-C4' energy: -31.447
flat angles P-C4'-P energy: -22.660
tors. eta vs tors. theta energy: -46.391
Dist. restrs. and SS energy: 0.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 321
Temperature: 1.200000
Total energy: -523.227932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.227932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.317484 (E_RNA)
where:
Base-Base interactions energy: -382.421
where: short stacking energy: -145.845
Base-Backbone interact. energy: -0.003
local terms energy: -140.893063
where:
bonds (distance) C4'-P energy: -22.060
bonds (distance) P-C4' energy: -25.552
flat angles C4'-P-C4' energy: -31.867
flat angles P-C4'-P energy: -16.648
tors. eta vs tors. theta energy: -44.765
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: 1
=====================================
Write number: 321
Temperature: 1.250000
Total energy: -493.748443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.748443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.171488 (E_RNA)
where:
Base-Base interactions energy: -354.847
where: short stacking energy: -130.367
Base-Backbone interact. energy: -0.779
local terms energy: -140.161253
where:
bonds (distance) C4'-P energy: -21.412
bonds (distance) P-C4' energy: -23.975
flat angles C4'-P-C4' energy: -28.439
flat angles P-C4'-P energy: -24.298
tors. eta vs tors. theta energy: -42.037
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.616 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 321
Temperature: 1.300000
Total energy: -504.290905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.290905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.551552 (E_RNA)
where:
Base-Base interactions energy: -367.191
where: short stacking energy: -145.615
Base-Backbone interact. energy: -0.014
local terms energy: -137.346482
where:
bonds (distance) C4'-P energy: -25.893
bonds (distance) P-C4' energy: -19.270
flat angles C4'-P-C4' energy: -25.617
flat angles P-C4'-P energy: -19.575
tors. eta vs tors. theta energy: -46.992
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 321
Temperature: 1.350000
Total energy: -497.583632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.583632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.998247 (E_RNA)
where:
Base-Base interactions energy: -369.701
where: short stacking energy: -142.854
Base-Backbone interact. energy: -0.124
local terms energy: -128.173035
where:
bonds (distance) C4'-P energy: -15.067
bonds (distance) P-C4' energy: -24.636
flat angles C4'-P-C4' energy: -23.478
flat angles P-C4'-P energy: -20.871
tors. eta vs tors. theta energy: -44.120
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 322
Temperature: 0.900000
Total energy: -556.484507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.484507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.496021 (E_RNA)
where:
Base-Base interactions energy: -390.699
where: short stacking energy: -153.044
Base-Backbone interact. energy: -0.280
local terms energy: -165.517335
where:
bonds (distance) C4'-P energy: -31.191
bonds (distance) P-C4' energy: -29.490
flat angles C4'-P-C4' energy: -30.404
flat angles P-C4'-P energy: -26.474
tors. eta vs tors. theta energy: -47.959
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: 3
=====================================
Write number: 322
Temperature: 0.950000
Total energy: -556.938976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.938976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.942213 (E_RNA)
where:
Base-Base interactions energy: -397.850
where: short stacking energy: -157.686
Base-Backbone interact. energy: -0.122
local terms energy: -158.969396
where:
bonds (distance) C4'-P energy: -29.480
bonds (distance) P-C4' energy: -23.380
flat angles C4'-P-C4' energy: -32.227
flat angles P-C4'-P energy: -26.188
tors. eta vs tors. theta energy: -47.694
Dist. restrs. and SS energy: 0.003 (S_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: 322
Temperature: 1.000000
Total energy: -549.540915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.540915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.874152 (E_RNA)
where:
Base-Base interactions energy: -391.551
where: short stacking energy: -155.485
Base-Backbone interact. energy: -0.088
local terms energy: -158.234907
where:
bonds (distance) C4'-P energy: -25.317
bonds (distance) P-C4' energy: -32.038
flat angles C4'-P-C4' energy: -29.767
flat angles P-C4'-P energy: -21.768
tors. eta vs tors. theta energy: -49.345
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 322
Temperature: 1.050000
Total energy: -540.911559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.911559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.309834 (E_RNA)
where:
Base-Base interactions energy: -396.019
where: short stacking energy: -160.316
Base-Backbone interact. energy: 0.153
local terms energy: -145.443970
where:
bonds (distance) C4'-P energy: -17.648
bonds (distance) P-C4' energy: -23.199
flat angles C4'-P-C4' energy: -32.006
flat angles P-C4'-P energy: -23.267
tors. eta vs tors. theta energy: -49.324
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 322
Temperature: 1.100000
Total energy: -526.327101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.327101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.939164 (E_RNA)
where:
Base-Base interactions energy: -387.378
where: short stacking energy: -158.042
Base-Backbone interact. energy: -0.049
local terms energy: -139.512168
where:
bonds (distance) C4'-P energy: -22.607
bonds (distance) P-C4' energy: -19.679
flat angles C4'-P-C4' energy: -28.650
flat angles P-C4'-P energy: -19.587
tors. eta vs tors. theta energy: -48.989
Dist. restrs. and SS energy: 0.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 322
Temperature: 1.150000
Total energy: -519.780589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.780589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.370406 (E_RNA)
where:
Base-Base interactions energy: -376.824
where: short stacking energy: -142.199
Base-Backbone interact. energy: -0.056
local terms energy: -143.897672
where:
bonds (distance) C4'-P energy: -24.337
bonds (distance) P-C4' energy: -25.972
flat angles C4'-P-C4' energy: -27.016
flat angles P-C4'-P energy: -21.109
tors. eta vs tors. theta energy: -45.463
Dist. restrs. and SS energy: 0.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 322
Temperature: 1.200000
Total energy: -508.391337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.391337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.819527 (E_RNA)
where:
Base-Base interactions energy: -368.623
where: short stacking energy: -142.573
Base-Backbone interact. energy: -0.579
local terms energy: -139.617750
where:
bonds (distance) C4'-P energy: -12.260
bonds (distance) P-C4' energy: -28.340
flat angles C4'-P-C4' energy: -30.760
flat angles P-C4'-P energy: -24.740
tors. eta vs tors. theta energy: -43.518
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 322
Temperature: 1.250000
Total energy: -506.542104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.542104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.620122 (E_RNA)
where:
Base-Base interactions energy: -375.051
where: short stacking energy: -142.371
Base-Backbone interact. energy: -0.005
local terms energy: -131.563828
where:
bonds (distance) C4'-P energy: -29.295
bonds (distance) P-C4' energy: -20.926
flat angles C4'-P-C4' energy: -23.838
flat angles P-C4'-P energy: -13.955
tors. eta vs tors. theta energy: -43.550
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 322
Temperature: 1.300000
Total energy: -505.241717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.241717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.794457 (E_RNA)
where:
Base-Base interactions energy: -356.228
where: short stacking energy: -136.930
Base-Backbone interact. energy: -0.076
local terms energy: -150.946118
where:
bonds (distance) C4'-P energy: -27.995
bonds (distance) P-C4' energy: -28.787
flat angles C4'-P-C4' energy: -28.259
flat angles P-C4'-P energy: -22.548
tors. eta vs tors. theta energy: -43.357
Dist. restrs. and SS energy: 0.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.455 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 322
Temperature: 1.350000
Total energy: -491.556422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.556422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.607889 (E_RNA)
where:
Base-Base interactions energy: -364.995
where: short stacking energy: -142.393
Base-Backbone interact. energy: -0.082
local terms energy: -128.066442
where:
bonds (distance) C4'-P energy: -23.284
bonds (distance) P-C4' energy: -25.310
flat angles C4'-P-C4' energy: -20.222
flat angles P-C4'-P energy: -14.717
tors. eta vs tors. theta energy: -44.533
Dist. restrs. and SS energy: 1.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 323
Temperature: 0.900000
Total energy: -563.693473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.693473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.800295 (E_RNA)
where:
Base-Base interactions energy: -395.743
where: short stacking energy: -157.318
Base-Backbone interact. energy: -0.006
local terms energy: -168.051407
where:
bonds (distance) C4'-P energy: -31.766
bonds (distance) P-C4' energy: -29.269
flat angles C4'-P-C4' energy: -31.542
flat angles P-C4'-P energy: -25.759
tors. eta vs tors. theta energy: -49.714
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 323
Temperature: 0.950000
Total energy: -546.912870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.912870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.185976 (E_RNA)
where:
Base-Base interactions energy: -388.274
where: short stacking energy: -150.254
Base-Backbone interact. energy: -0.010
local terms energy: -158.902485
where:
bonds (distance) C4'-P energy: -25.725
bonds (distance) P-C4' energy: -25.356
flat angles C4'-P-C4' energy: -32.961
flat angles P-C4'-P energy: -26.894
tors. eta vs tors. theta energy: -47.966
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 323
Temperature: 1.000000
Total energy: -547.165087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.165087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.265474 (E_RNA)
where:
Base-Base interactions energy: -396.067
where: short stacking energy: -159.127
Base-Backbone interact. energy: -0.108
local terms energy: -151.662588
where:
bonds (distance) C4'-P energy: -24.729
bonds (distance) P-C4' energy: -26.548
flat angles C4'-P-C4' energy: -32.461
flat angles P-C4'-P energy: -23.958
tors. eta vs tors. theta energy: -43.968
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 323
Temperature: 1.050000
Total energy: -541.514369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.514369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.887659 (E_RNA)
where:
Base-Base interactions energy: -385.185
where: short stacking energy: -149.767
Base-Backbone interact. energy: -0.287
local terms energy: -156.443834
where:
bonds (distance) C4'-P energy: -25.700
bonds (distance) P-C4' energy: -26.881
flat angles C4'-P-C4' energy: -33.723
flat angles P-C4'-P energy: -23.688
tors. eta vs tors. theta energy: -46.452
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 323
Temperature: 1.100000
Total energy: -534.645916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.645916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.811364 (E_RNA)
where:
Base-Base interactions energy: -383.974
where: short stacking energy: -153.504
Base-Backbone interact. energy: -0.036
local terms energy: -150.801194
where:
bonds (distance) C4'-P energy: -25.230
bonds (distance) P-C4' energy: -27.866
flat angles C4'-P-C4' energy: -29.871
flat angles P-C4'-P energy: -18.368
tors. eta vs tors. theta energy: -49.465
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 323
Temperature: 1.150000
Total energy: -526.189704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.189704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.053301 (E_RNA)
where:
Base-Base interactions energy: -372.919
where: short stacking energy: -146.415
Base-Backbone interact. energy: -0.009
local terms energy: -154.125296
where:
bonds (distance) C4'-P energy: -30.055
bonds (distance) P-C4' energy: -26.655
flat angles C4'-P-C4' energy: -30.649
flat angles P-C4'-P energy: -23.125
tors. eta vs tors. theta energy: -43.640
Dist. restrs. and SS energy: 0.864 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 323
Temperature: 1.200000
Total energy: -517.292813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.292813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.819256 (E_RNA)
where:
Base-Base interactions energy: -363.510
where: short stacking energy: -143.629
Base-Backbone interact. energy: -0.001
local terms energy: -154.308657
where:
bonds (distance) C4'-P energy: -23.862
bonds (distance) P-C4' energy: -28.946
flat angles C4'-P-C4' energy: -31.426
flat angles P-C4'-P energy: -23.445
tors. eta vs tors. theta energy: -46.629
Dist. restrs. and SS energy: 0.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 323
Temperature: 1.250000
Total energy: -508.271482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.271482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.757781 (E_RNA)
where:
Base-Base interactions energy: -371.992
where: short stacking energy: -145.315
Base-Backbone interact. energy: -0.024
local terms energy: -136.741812
where:
bonds (distance) C4'-P energy: -22.279
bonds (distance) P-C4' energy: -22.913
flat angles C4'-P-C4' energy: -25.165
flat angles P-C4'-P energy: -21.662
tors. eta vs tors. theta energy: -44.723
Dist. restrs. and SS energy: 0.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 323
Temperature: 1.300000
Total energy: -510.665056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.665056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.923227 (E_RNA)
where:
Base-Base interactions energy: -365.356
where: short stacking energy: -145.513
Base-Backbone interact. energy: -0.014
local terms energy: -145.552765
where:
bonds (distance) C4'-P energy: -26.895
bonds (distance) P-C4' energy: -23.046
flat angles C4'-P-C4' energy: -32.672
flat angles P-C4'-P energy: -17.596
tors. eta vs tors. theta energy: -45.344
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: 10, replica: 8
=====================================
Write number: 323
Temperature: 1.350000
Total energy: -469.863860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.863860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.151162 (E_RNA)
where:
Base-Base interactions energy: -345.633
where: short stacking energy: -136.922
Base-Backbone interact. energy: -0.027
local terms energy: -124.490637
where:
bonds (distance) C4'-P energy: -18.744
bonds (distance) P-C4' energy: -21.261
flat angles C4'-P-C4' energy: -22.391
flat angles P-C4'-P energy: -17.366
tors. eta vs tors. theta energy: -44.730
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: 7
=====================================
Write number: 324
Temperature: 0.900000
Total energy: -569.361941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.361941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.507954 (E_RNA)
where:
Base-Base interactions energy: -399.740
where: short stacking energy: -161.571
Base-Backbone interact. energy: -0.001
local terms energy: -169.767236
where:
bonds (distance) C4'-P energy: -28.382
bonds (distance) P-C4' energy: -29.091
flat angles C4'-P-C4' energy: -35.391
flat angles P-C4'-P energy: -25.294
tors. eta vs tors. theta energy: -51.609
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 324
Temperature: 0.950000
Total energy: -557.707819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.707819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.820459 (E_RNA)
where:
Base-Base interactions energy: -400.049
where: short stacking energy: -160.127
Base-Backbone interact. energy: -0.239
local terms energy: -157.532560
where:
bonds (distance) C4'-P energy: -24.360
bonds (distance) P-C4' energy: -30.317
flat angles C4'-P-C4' energy: -29.796
flat angles P-C4'-P energy: -22.622
tors. eta vs tors. theta energy: -50.438
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 324
Temperature: 1.000000
Total energy: -549.182762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.182762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.395969 (E_RNA)
where:
Base-Base interactions energy: -392.251
where: short stacking energy: -151.055
Base-Backbone interact. energy: 0.988
local terms energy: -158.133003
where:
bonds (distance) C4'-P energy: -20.946
bonds (distance) P-C4' energy: -27.679
flat angles C4'-P-C4' energy: -35.787
flat angles P-C4'-P energy: -25.006
tors. eta vs tors. theta energy: -48.714
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 324
Temperature: 1.050000
Total energy: -538.399258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.399258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.670464 (E_RNA)
where:
Base-Base interactions energy: -388.093
where: short stacking energy: -158.934
Base-Backbone interact. energy: -0.043
local terms energy: -151.196247
where:
bonds (distance) C4'-P energy: -22.882
bonds (distance) P-C4' energy: -29.368
flat angles C4'-P-C4' energy: -28.368
flat angles P-C4'-P energy: -21.114
tors. eta vs tors. theta energy: -49.464
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 324
Temperature: 1.100000
Total energy: -530.909275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.909275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.154405 (E_RNA)
where:
Base-Base interactions energy: -381.920
where: short stacking energy: -149.272
Base-Backbone interact. energy: -0.095
local terms energy: -149.139037
where:
bonds (distance) C4'-P energy: -26.268
bonds (distance) P-C4' energy: -21.083
flat angles C4'-P-C4' energy: -31.272
flat angles P-C4'-P energy: -23.204
tors. eta vs tors. theta energy: -47.313
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 324
Temperature: 1.150000
Total energy: -533.165071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.165071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.569886 (E_RNA)
where:
Base-Base interactions energy: -377.314
where: short stacking energy: -150.786
Base-Backbone interact. energy: -0.248
local terms energy: -156.008398
where:
bonds (distance) C4'-P energy: -28.975
bonds (distance) P-C4' energy: -29.771
flat angles C4'-P-C4' energy: -28.649
flat angles P-C4'-P energy: -23.315
tors. eta vs tors. theta energy: -45.298
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 324
Temperature: 1.200000
Total energy: -521.934777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.934777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.295011 (E_RNA)
where:
Base-Base interactions energy: -374.327
where: short stacking energy: -146.502
Base-Backbone interact. energy: -0.125
local terms energy: -149.087370
where:
bonds (distance) C4'-P energy: -22.128
bonds (distance) P-C4' energy: -25.975
flat angles C4'-P-C4' energy: -33.503
flat angles P-C4'-P energy: -20.057
tors. eta vs tors. theta energy: -47.425
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.244 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 324
Temperature: 1.250000
Total energy: -522.351623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.351623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.637838 (E_RNA)
where:
Base-Base interactions energy: -380.762
where: short stacking energy: -145.624
Base-Backbone interact. energy: 0.234
local terms energy: -142.109594
where:
bonds (distance) C4'-P energy: -23.249
bonds (distance) P-C4' energy: -24.558
flat angles C4'-P-C4' energy: -30.467
flat angles P-C4'-P energy: -15.986
tors. eta vs tors. theta energy: -47.849
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 324
Temperature: 1.300000
Total energy: -499.527090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.527090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.642462 (E_RNA)
where:
Base-Base interactions energy: -364.294
where: short stacking energy: -135.582
Base-Backbone interact. energy: -0.015
local terms energy: -135.333224
where:
bonds (distance) C4'-P energy: -21.298
bonds (distance) P-C4' energy: -16.109
flat angles C4'-P-C4' energy: -31.681
flat angles P-C4'-P energy: -20.073
tors. eta vs tors. theta energy: -46.172
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: 10, replica: 8
=====================================
Write number: 324
Temperature: 1.350000
Total energy: -510.638690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.638690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.998999 (E_RNA)
where:
Base-Base interactions energy: -374.405
where: short stacking energy: -144.923
Base-Backbone interact. energy: -0.004
local terms energy: -136.589778
where:
bonds (distance) C4'-P energy: -29.914
bonds (distance) P-C4' energy: -20.702
flat angles C4'-P-C4' energy: -26.632
flat angles P-C4'-P energy: -17.587
tors. eta vs tors. theta energy: -41.755
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 325
Temperature: 0.900000
Total energy: -560.007330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.007330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.153927 (E_RNA)
where:
Base-Base interactions energy: -391.626
where: short stacking energy: -156.090
Base-Backbone interact. energy: -0.001
local terms energy: -168.526620
where:
bonds (distance) C4'-P energy: -31.882
bonds (distance) P-C4' energy: -27.355
flat angles C4'-P-C4' energy: -31.945
flat angles P-C4'-P energy: -27.305
tors. eta vs tors. theta energy: -50.040
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 325
Temperature: 0.950000
Total energy: -555.331500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.331500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.506146 (E_RNA)
where:
Base-Base interactions energy: -402.758
where: short stacking energy: -161.627
Base-Backbone interact. energy: -0.112
local terms energy: -152.636576
where:
bonds (distance) C4'-P energy: -23.932
bonds (distance) P-C4' energy: -28.855
flat angles C4'-P-C4' energy: -33.305
flat angles P-C4'-P energy: -18.452
tors. eta vs tors. theta energy: -48.093
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 325
Temperature: 1.000000
Total energy: -539.365080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.365080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.890031 (E_RNA)
where:
Base-Base interactions energy: -384.329
where: short stacking energy: -148.557
Base-Backbone interact. energy: 0.740
local terms energy: -156.301386
where:
bonds (distance) C4'-P energy: -22.376
bonds (distance) P-C4' energy: -28.001
flat angles C4'-P-C4' energy: -33.558
flat angles P-C4'-P energy: -25.972
tors. eta vs tors. theta energy: -46.394
Dist. restrs. and SS energy: 0.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 325
Temperature: 1.050000
Total energy: -544.426042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.426042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.598947 (E_RNA)
where:
Base-Base interactions energy: -389.619
where: short stacking energy: -153.632
Base-Backbone interact. energy: -0.005
local terms energy: -154.975007
where:
bonds (distance) C4'-P energy: -21.353
bonds (distance) P-C4' energy: -24.317
flat angles C4'-P-C4' energy: -31.547
flat angles P-C4'-P energy: -28.172
tors. eta vs tors. theta energy: -49.587
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 325
Temperature: 1.100000
Total energy: -535.038505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.038505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.152891 (E_RNA)
where:
Base-Base interactions energy: -396.692
where: short stacking energy: -157.732
Base-Backbone interact. energy: -0.006
local terms energy: -138.455041
where:
bonds (distance) C4'-P energy: -22.024
bonds (distance) P-C4' energy: -25.568
flat angles C4'-P-C4' energy: -26.577
flat angles P-C4'-P energy: -18.025
tors. eta vs tors. theta energy: -46.262
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 325
Temperature: 1.150000
Total energy: -522.183994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.183994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.598155 (E_RNA)
where:
Base-Base interactions energy: -372.380
where: short stacking energy: -143.026
Base-Backbone interact. energy: -0.033
local terms energy: -151.159771
where:
bonds (distance) C4'-P energy: -20.145
bonds (distance) P-C4' energy: -27.723
flat angles C4'-P-C4' energy: -31.525
flat angles P-C4'-P energy: -23.810
tors. eta vs tors. theta energy: -47.956
Dist. restrs. and SS energy: 0.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.975 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 325
Temperature: 1.200000
Total energy: -499.429674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.429674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.188381 (E_RNA)
where:
Base-Base interactions energy: -357.593
where: short stacking energy: -139.904
Base-Backbone interact. energy: -0.045
local terms energy: -142.550256
where:
bonds (distance) C4'-P energy: -20.393
bonds (distance) P-C4' energy: -30.368
flat angles C4'-P-C4' energy: -26.782
flat angles P-C4'-P energy: -20.805
tors. eta vs tors. theta energy: -44.202
Dist. restrs. and SS energy: 0.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 325
Temperature: 1.250000
Total energy: -502.190324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.190324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.558695 (E_RNA)
where:
Base-Base interactions energy: -365.602
where: short stacking energy: -142.705
Base-Backbone interact. energy: -0.001
local terms energy: -137.955723
where:
bonds (distance) C4'-P energy: -25.172
bonds (distance) P-C4' energy: -18.821
flat angles C4'-P-C4' energy: -24.502
flat angles P-C4'-P energy: -22.250
tors. eta vs tors. theta energy: -47.211
Dist. restrs. and SS energy: 1.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 325
Temperature: 1.300000
Total energy: -497.438503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.438503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.318721 (E_RNA)
where:
Base-Base interactions energy: -374.558
where: short stacking energy: -140.709
Base-Backbone interact. energy: -0.016
local terms energy: -123.744744
where:
bonds (distance) C4'-P energy: -12.766
bonds (distance) P-C4' energy: -20.955
flat angles C4'-P-C4' energy: -24.796
flat angles P-C4'-P energy: -21.272
tors. eta vs tors. theta energy: -43.956
Dist. restrs. and SS energy: 0.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 325
Temperature: 1.350000
Total energy: -484.204047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.204047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.604466 (E_RNA)
where:
Base-Base interactions energy: -357.114
where: short stacking energy: -137.439
Base-Backbone interact. energy: -0.035
local terms energy: -129.638251
where:
bonds (distance) C4'-P energy: -21.235
bonds (distance) P-C4' energy: -21.664
flat angles C4'-P-C4' energy: -24.622
flat angles P-C4'-P energy: -14.309
tors. eta vs tors. theta energy: -47.809
Dist. restrs. and SS energy: 0.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.183 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 326
Temperature: 0.900000
Total energy: -565.631765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.631765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.016593 (E_RNA)
where:
Base-Base interactions energy: -400.370
where: short stacking energy: -158.953
Base-Backbone interact. energy: 0.158
local terms energy: -165.816494
where:
bonds (distance) C4'-P energy: -30.880
bonds (distance) P-C4' energy: -23.217
flat angles C4'-P-C4' energy: -34.653
flat angles P-C4'-P energy: -25.509
tors. eta vs tors. theta energy: -51.557
Dist. restrs. and SS energy: 0.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 326
Temperature: 0.950000
Total energy: -557.772397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.772397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.940299 (E_RNA)
where:
Base-Base interactions energy: -400.506
where: short stacking energy: -160.516
Base-Backbone interact. energy: -0.001
local terms energy: -157.432983
where:
bonds (distance) C4'-P energy: -26.426
bonds (distance) P-C4' energy: -27.131
flat angles C4'-P-C4' energy: -31.726
flat angles P-C4'-P energy: -25.222
tors. eta vs tors. theta energy: -46.929
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 326
Temperature: 1.000000
Total energy: -551.473376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.473376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.927425 (E_RNA)
where:
Base-Base interactions energy: -402.606
where: short stacking energy: -158.155
Base-Backbone interact. energy: 0.488
local terms energy: -149.857560
where:
bonds (distance) C4'-P energy: -16.300
bonds (distance) P-C4' energy: -32.740
flat angles C4'-P-C4' energy: -32.720
flat angles P-C4'-P energy: -19.400
tors. eta vs tors. theta energy: -48.698
Dist. restrs. and SS energy: 0.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 326
Temperature: 1.050000
Total energy: -541.399680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.399680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.725165 (E_RNA)
where:
Base-Base interactions energy: -381.756
where: short stacking energy: -142.635
Base-Backbone interact. energy: -0.001
local terms energy: -159.968261
where:
bonds (distance) C4'-P energy: -31.401
bonds (distance) P-C4' energy: -30.683
flat angles C4'-P-C4' energy: -30.994
flat angles P-C4'-P energy: -20.741
tors. eta vs tors. theta energy: -46.150
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 326
Temperature: 1.100000
Total energy: -542.083351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.083351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.264375 (E_RNA)
where:
Base-Base interactions energy: -395.994
where: short stacking energy: -153.444
Base-Backbone interact. energy: -0.056
local terms energy: -146.548126
where:
bonds (distance) C4'-P energy: -22.753
bonds (distance) P-C4' energy: -23.240
flat angles C4'-P-C4' energy: -30.287
flat angles P-C4'-P energy: -22.837
tors. eta vs tors. theta energy: -47.432
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 326
Temperature: 1.150000
Total energy: -533.196179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.196179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.683405 (E_RNA)
where:
Base-Base interactions energy: -377.778
where: short stacking energy: -155.598
Base-Backbone interact. energy: -0.003
local terms energy: -155.901826
where:
bonds (distance) C4'-P energy: -28.258
bonds (distance) P-C4' energy: -27.825
flat angles C4'-P-C4' energy: -30.805
flat angles P-C4'-P energy: -23.283
tors. eta vs tors. theta energy: -45.731
Dist. restrs. and SS energy: 0.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 326
Temperature: 1.200000
Total energy: -505.471573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.471573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.865202 (E_RNA)
where:
Base-Base interactions energy: -359.680
where: short stacking energy: -136.831
Base-Backbone interact. energy: 2.755
local terms energy: -148.940109
where:
bonds (distance) C4'-P energy: -28.059
bonds (distance) P-C4' energy: -29.724
flat angles C4'-P-C4' energy: -29.041
flat angles P-C4'-P energy: -19.576
tors. eta vs tors. theta energy: -42.540
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 326
Temperature: 1.250000
Total energy: -506.772890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.772890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.196279 (E_RNA)
where:
Base-Base interactions energy: -367.120
where: short stacking energy: -144.969
Base-Backbone interact. energy: -0.282
local terms energy: -139.794593
where:
bonds (distance) C4'-P energy: -23.204
bonds (distance) P-C4' energy: -19.097
flat angles C4'-P-C4' energy: -31.274
flat angles P-C4'-P energy: -19.847
tors. eta vs tors. theta energy: -46.372
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 326
Temperature: 1.300000
Total energy: -483.219330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.219330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.526385 (E_RNA)
where:
Base-Base interactions energy: -353.917
where: short stacking energy: -136.198
Base-Backbone interact. energy: -0.071
local terms energy: -130.779508
where:
bonds (distance) C4'-P energy: -17.179
bonds (distance) P-C4' energy: -25.758
flat angles C4'-P-C4' energy: -26.374
flat angles P-C4'-P energy: -20.800
tors. eta vs tors. theta energy: -40.669
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.241 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 326
Temperature: 1.350000
Total energy: -493.632620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.632620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.916694 (E_RNA)
where:
Base-Base interactions energy: -351.934
where: short stacking energy: -139.221
Base-Backbone interact. energy: -0.084
local terms energy: -141.897927
where:
bonds (distance) C4'-P energy: -23.934
bonds (distance) P-C4' energy: -28.364
flat angles C4'-P-C4' energy: -25.378
flat angles P-C4'-P energy: -21.269
tors. eta vs tors. theta energy: -42.954
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 327
Temperature: 0.900000
Total energy: -568.891050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.891050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.920683 (E_RNA)
where:
Base-Base interactions energy: -403.664
where: short stacking energy: -159.790
Base-Backbone interact. energy: -0.002
local terms energy: -166.257459
where:
bonds (distance) C4'-P energy: -21.864
bonds (distance) P-C4' energy: -32.191
flat angles C4'-P-C4' energy: -34.738
flat angles P-C4'-P energy: -26.133
tors. eta vs tors. theta energy: -51.331
Dist. restrs. and SS energy: 1.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 327
Temperature: 0.950000
Total energy: -570.260279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.260279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.550708 (E_RNA)
where:
Base-Base interactions energy: -401.451
where: short stacking energy: -160.147
Base-Backbone interact. energy: -0.000
local terms energy: -170.513982
where:
bonds (distance) C4'-P energy: -24.574
bonds (distance) P-C4' energy: -30.677
flat angles C4'-P-C4' energy: -36.014
flat angles P-C4'-P energy: -29.170
tors. eta vs tors. theta energy: -50.079
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.414 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 327
Temperature: 1.000000
Total energy: -551.914875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.914875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.040755 (E_RNA)
where:
Base-Base interactions energy: -395.162
where: short stacking energy: -159.147
Base-Backbone interact. energy: -0.241
local terms energy: -156.637153
where:
bonds (distance) C4'-P energy: -29.232
bonds (distance) P-C4' energy: -22.290
flat angles C4'-P-C4' energy: -33.116
flat angles P-C4'-P energy: -23.090
tors. eta vs tors. theta energy: -48.909
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 327
Temperature: 1.050000
Total energy: -546.510132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.510132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.740100 (E_RNA)
where:
Base-Base interactions energy: -389.337
where: short stacking energy: -161.635
Base-Backbone interact. energy: -0.103
local terms energy: -157.457713
where:
bonds (distance) C4'-P energy: -28.015
bonds (distance) P-C4' energy: -30.304
flat angles C4'-P-C4' energy: -30.114
flat angles P-C4'-P energy: -21.140
tors. eta vs tors. theta energy: -47.886
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 327
Temperature: 1.100000
Total energy: -541.134318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.134318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.436446 (E_RNA)
where:
Base-Base interactions energy: -386.836
where: short stacking energy: -153.371
Base-Backbone interact. energy: -0.025
local terms energy: -154.575687
where:
bonds (distance) C4'-P energy: -22.368
bonds (distance) P-C4' energy: -29.032
flat angles C4'-P-C4' energy: -32.958
flat angles P-C4'-P energy: -20.004
tors. eta vs tors. theta energy: -50.214
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 327
Temperature: 1.150000
Total energy: -528.250212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.250212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.349764 (E_RNA)
where:
Base-Base interactions energy: -375.470
where: short stacking energy: -153.228
Base-Backbone interact. energy: 0.814
local terms energy: -153.693663
where:
bonds (distance) C4'-P energy: -24.887
bonds (distance) P-C4' energy: -28.463
flat angles C4'-P-C4' energy: -30.282
flat angles P-C4'-P energy: -19.541
tors. eta vs tors. theta energy: -50.522
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: 7, replica: 4
=====================================
Write number: 327
Temperature: 1.200000
Total energy: -522.479808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.479808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.369833 (E_RNA)
where:
Base-Base interactions energy: -379.259
where: short stacking energy: -152.493
Base-Backbone interact. energy: -0.002
local terms energy: -144.109338
where:
bonds (distance) C4'-P energy: -17.145
bonds (distance) P-C4' energy: -28.860
flat angles C4'-P-C4' energy: -28.463
flat angles P-C4'-P energy: -22.859
tors. eta vs tors. theta energy: -46.783
Dist. restrs. and SS energy: 0.890 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 327
Temperature: 1.250000
Total energy: -481.380349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.380349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.317038 (E_RNA)
where:
Base-Base interactions energy: -340.123
where: short stacking energy: -132.484
Base-Backbone interact. energy: -0.013
local terms energy: -142.181400
where:
bonds (distance) C4'-P energy: -31.703
bonds (distance) P-C4' energy: -22.510
flat angles C4'-P-C4' energy: -24.055
flat angles P-C4'-P energy: -22.915
tors. eta vs tors. theta energy: -40.999
Dist. restrs. and SS energy: 0.937 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 327
Temperature: 1.300000
Total energy: -503.934343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.934343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.212051 (E_RNA)
where:
Base-Base interactions energy: -365.250
where: short stacking energy: -138.532
Base-Backbone interact. energy: -0.123
local terms energy: -138.839450
where:
bonds (distance) C4'-P energy: -21.662
bonds (distance) P-C4' energy: -29.113
flat angles C4'-P-C4' energy: -27.848
flat angles P-C4'-P energy: -22.317
tors. eta vs tors. theta energy: -37.899
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 327
Temperature: 1.350000
Total energy: -494.177570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.177570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.897485 (E_RNA)
where:
Base-Base interactions energy: -365.634
where: short stacking energy: -146.382
Base-Backbone interact. energy: -0.002
local terms energy: -129.261578
where:
bonds (distance) C4'-P energy: -13.556
bonds (distance) P-C4' energy: -16.204
flat angles C4'-P-C4' energy: -29.170
flat angles P-C4'-P energy: -23.064
tors. eta vs tors. theta energy: -47.268
Dist. restrs. and SS energy: 0.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 328
Temperature: 0.900000
Total energy: -563.998196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.998196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.154546 (E_RNA)
where:
Base-Base interactions energy: -399.594
where: short stacking energy: -161.810
Base-Backbone interact. energy: -0.017
local terms energy: -164.543444
where:
bonds (distance) C4'-P energy: -26.165
bonds (distance) P-C4' energy: -31.449
flat angles C4'-P-C4' energy: -34.958
flat angles P-C4'-P energy: -22.311
tors. eta vs tors. theta energy: -49.660
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 328
Temperature: 0.950000
Total energy: -551.691170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.691170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.998804 (E_RNA)
where:
Base-Base interactions energy: -399.789
where: short stacking energy: -158.570
Base-Backbone interact. energy: 0.614
local terms energy: -152.853354
where:
bonds (distance) C4'-P energy: -25.551
bonds (distance) P-C4' energy: -25.003
flat angles C4'-P-C4' energy: -30.984
flat angles P-C4'-P energy: -23.164
tors. eta vs tors. theta energy: -48.151
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 328
Temperature: 1.000000
Total energy: -554.084859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.084859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.293921 (E_RNA)
where:
Base-Base interactions energy: -399.437
where: short stacking energy: -157.299
Base-Backbone interact. energy: -0.285
local terms energy: -154.572637
where:
bonds (distance) C4'-P energy: -21.788
bonds (distance) P-C4' energy: -22.518
flat angles C4'-P-C4' energy: -34.025
flat angles P-C4'-P energy: -23.995
tors. eta vs tors. theta energy: -52.246
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: 7
=====================================
Write number: 328
Temperature: 1.050000
Total energy: -535.023238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.023238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.342256 (E_RNA)
where:
Base-Base interactions energy: -382.058
where: short stacking energy: -144.996
Base-Backbone interact. energy: -0.005
local terms energy: -153.278993
where:
bonds (distance) C4'-P energy: -28.888
bonds (distance) P-C4' energy: -28.381
flat angles C4'-P-C4' energy: -30.071
flat angles P-C4'-P energy: -20.978
tors. eta vs tors. theta energy: -44.961
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 328
Temperature: 1.100000
Total energy: -547.065587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.065587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.595448 (E_RNA)
where:
Base-Base interactions energy: -394.787
where: short stacking energy: -160.392
Base-Backbone interact. energy: -0.020
local terms energy: -152.787655
where:
bonds (distance) C4'-P energy: -24.620
bonds (distance) P-C4' energy: -20.968
flat angles C4'-P-C4' energy: -32.125
flat angles P-C4'-P energy: -24.219
tors. eta vs tors. theta energy: -50.855
Dist. restrs. and SS energy: 0.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 328
Temperature: 1.150000
Total energy: -533.843019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.843019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.996541 (E_RNA)
where:
Base-Base interactions energy: -379.856
where: short stacking energy: -145.376
Base-Backbone interact. energy: -0.009
local terms energy: -155.971970
where:
bonds (distance) C4'-P energy: -29.329
bonds (distance) P-C4' energy: -27.632
flat angles C4'-P-C4' energy: -31.884
flat angles P-C4'-P energy: -21.114
tors. eta vs tors. theta energy: -46.012
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.840 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 328
Temperature: 1.200000
Total energy: -521.070485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.070485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.702810 (E_RNA)
where:
Base-Base interactions energy: -374.051
where: short stacking energy: -152.036
Base-Backbone interact. energy: -0.002
local terms energy: -147.650177
where:
bonds (distance) C4'-P energy: -23.561
bonds (distance) P-C4' energy: -24.466
flat angles C4'-P-C4' energy: -32.182
flat angles P-C4'-P energy: -18.679
tors. eta vs tors. theta energy: -48.762
Dist. restrs. and SS energy: 0.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 328
Temperature: 1.250000
Total energy: -476.160270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.160270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.393547 (E_RNA)
where:
Base-Base interactions energy: -360.440
where: short stacking energy: -138.308
Base-Backbone interact. energy: -0.200
local terms energy: -115.753540
where:
bonds (distance) C4'-P energy: -22.755
bonds (distance) P-C4' energy: -21.133
flat angles C4'-P-C4' energy: -23.887
flat angles P-C4'-P energy: -4.368
tors. eta vs tors. theta energy: -43.610
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: 9, replica: 1
=====================================
Write number: 328
Temperature: 1.300000
Total energy: -502.646328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.646328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.865739 (E_RNA)
where:
Base-Base interactions energy: -368.494
where: short stacking energy: -145.561
Base-Backbone interact. energy: -0.003
local terms energy: -134.368424
where:
bonds (distance) C4'-P energy: -12.537
bonds (distance) P-C4' energy: -22.892
flat angles C4'-P-C4' energy: -30.981
flat angles P-C4'-P energy: -20.542
tors. eta vs tors. theta energy: -47.417
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 328
Temperature: 1.350000
Total energy: -492.569210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.569210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.857288 (E_RNA)
where:
Base-Base interactions energy: -355.596
where: short stacking energy: -134.673
Base-Backbone interact. energy: -0.051
local terms energy: -137.210260
where:
bonds (distance) C4'-P energy: -13.972
bonds (distance) P-C4' energy: -26.543
flat angles C4'-P-C4' energy: -31.060
flat angles P-C4'-P energy: -19.817
tors. eta vs tors. theta energy: -45.818
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 329
Temperature: 0.900000
Total energy: -565.254271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.254271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.375980 (E_RNA)
where:
Base-Base interactions energy: -398.607
where: short stacking energy: -152.402
Base-Backbone interact. energy: -0.001
local terms energy: -166.767511
where:
bonds (distance) C4'-P energy: -26.389
bonds (distance) P-C4' energy: -32.943
flat angles C4'-P-C4' energy: -32.194
flat angles P-C4'-P energy: -27.084
tors. eta vs tors. theta energy: -48.158
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 329
Temperature: 0.950000
Total energy: -554.469279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.469279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.543803 (E_RNA)
where:
Base-Base interactions energy: -401.764
where: short stacking energy: -153.717
Base-Backbone interact. energy: -0.007
local terms energy: -154.262790
where:
bonds (distance) C4'-P energy: -30.301
bonds (distance) P-C4' energy: -21.416
flat angles C4'-P-C4' energy: -32.565
flat angles P-C4'-P energy: -19.681
tors. eta vs tors. theta energy: -50.300
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.491 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 329
Temperature: 1.000000
Total energy: -546.069237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.069237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.170274 (E_RNA)
where:
Base-Base interactions energy: -385.464
where: short stacking energy: -156.257
Base-Backbone interact. energy: -0.032
local terms energy: -161.156633
where:
bonds (distance) C4'-P energy: -26.896
bonds (distance) P-C4' energy: -27.690
flat angles C4'-P-C4' energy: -31.338
flat angles P-C4'-P energy: -24.641
tors. eta vs tors. theta energy: -50.592
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 329
Temperature: 1.050000
Total energy: -556.086540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.086540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.346972 (E_RNA)
where:
Base-Base interactions energy: -399.503
where: short stacking energy: -160.426
Base-Backbone interact. energy: -0.000
local terms energy: -156.843937
where:
bonds (distance) C4'-P energy: -19.427
bonds (distance) P-C4' energy: -33.268
flat angles C4'-P-C4' energy: -32.802
flat angles P-C4'-P energy: -20.882
tors. eta vs tors. theta energy: -50.465
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 329
Temperature: 1.100000
Total energy: -523.721247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.721247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.912313 (E_RNA)
where:
Base-Base interactions energy: -381.487
where: short stacking energy: -150.686
Base-Backbone interact. energy: -0.004
local terms energy: -142.421365
where:
bonds (distance) C4'-P energy: -23.392
bonds (distance) P-C4' energy: -24.097
flat angles C4'-P-C4' energy: -27.115
flat angles P-C4'-P energy: -23.661
tors. eta vs tors. theta energy: -44.156
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 329
Temperature: 1.150000
Total energy: -520.294045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.294045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.962196 (E_RNA)
where:
Base-Base interactions energy: -388.689
where: short stacking energy: -156.118
Base-Backbone interact. energy: -0.002
local terms energy: -132.970155
where:
bonds (distance) C4'-P energy: -21.584
bonds (distance) P-C4' energy: -13.782
flat angles C4'-P-C4' energy: -29.629
flat angles P-C4'-P energy: -20.586
tors. eta vs tors. theta energy: -47.388
Dist. restrs. and SS energy: 0.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.699 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 329
Temperature: 1.200000
Total energy: -506.493474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.493474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.004855 (E_RNA)
where:
Base-Base interactions energy: -363.614
where: short stacking energy: -147.241
Base-Backbone interact. energy: 0.392
local terms energy: -144.497065
where:
bonds (distance) C4'-P energy: -24.401
bonds (distance) P-C4' energy: -25.481
flat angles C4'-P-C4' energy: -30.606
flat angles P-C4'-P energy: -16.793
tors. eta vs tors. theta energy: -47.216
Dist. restrs. and SS energy: 0.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.715 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 329
Temperature: 1.250000
Total energy: -502.985365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.985365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.409474 (E_RNA)
where:
Base-Base interactions energy: -379.117
where: short stacking energy: -145.467
Base-Backbone interact. energy: -0.007
local terms energy: -124.285795
where:
bonds (distance) C4'-P energy: -20.574
bonds (distance) P-C4' energy: -16.734
flat angles C4'-P-C4' energy: -23.268
flat angles P-C4'-P energy: -18.386
tors. eta vs tors. theta energy: -45.324
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 329
Temperature: 1.300000
Total energy: -483.545289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.545289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.348753 (E_RNA)
where:
Base-Base interactions energy: -360.481
where: short stacking energy: -143.219
Base-Backbone interact. energy: -0.464
local terms energy: -124.925202
where:
bonds (distance) C4'-P energy: -19.909
bonds (distance) P-C4' energy: -17.579
flat angles C4'-P-C4' energy: -28.014
flat angles P-C4'-P energy: -15.616
tors. eta vs tors. theta energy: -43.806
Dist. restrs. and SS energy: 0.803 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.522 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 329
Temperature: 1.350000
Total energy: -478.164634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.164634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.138889 (E_RNA)
where:
Base-Base interactions energy: -353.947
where: short stacking energy: -135.234
Base-Backbone interact. energy: -0.008
local terms energy: -125.184268
where:
bonds (distance) C4'-P energy: -18.994
bonds (distance) P-C4' energy: -19.042
flat angles C4'-P-C4' energy: -31.248
flat angles P-C4'-P energy: -13.143
tors. eta vs tors. theta energy: -42.757
Dist. restrs. and SS energy: 0.974 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 330
Temperature: 0.900000
Total energy: -569.416952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.416952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.636904 (E_RNA)
where:
Base-Base interactions energy: -407.111
where: short stacking energy: -155.410
Base-Backbone interact. energy: -0.006
local terms energy: -162.579576
where:
bonds (distance) C4'-P energy: -25.523
bonds (distance) P-C4' energy: -31.438
flat angles C4'-P-C4' energy: -31.230
flat angles P-C4'-P energy: -24.348
tors. eta vs tors. theta energy: -50.041
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 330
Temperature: 0.950000
Total energy: -558.617795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.617795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.677763 (E_RNA)
where:
Base-Base interactions energy: -397.261
where: short stacking energy: -157.006
Base-Backbone interact. energy: -0.398
local terms energy: -161.528005
where:
bonds (distance) C4'-P energy: -25.934
bonds (distance) P-C4' energy: -27.024
flat angles C4'-P-C4' energy: -33.463
flat angles P-C4'-P energy: -23.923
tors. eta vs tors. theta energy: -51.184
Dist. restrs. and SS energy: 0.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 330
Temperature: 1.000000
Total energy: -542.715305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.715305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.178391 (E_RNA)
where:
Base-Base interactions energy: -389.828
where: short stacking energy: -152.128
Base-Backbone interact. energy: -0.173
local terms energy: -153.177863
where:
bonds (distance) C4'-P energy: -27.556
bonds (distance) P-C4' energy: -27.678
flat angles C4'-P-C4' energy: -28.556
flat angles P-C4'-P energy: -22.618
tors. eta vs tors. theta energy: -46.770
Dist. restrs. and SS energy: 0.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 330
Temperature: 1.050000
Total energy: -541.505727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.505727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.681017 (E_RNA)
where:
Base-Base interactions energy: -386.367
where: short stacking energy: -157.149
Base-Backbone interact. energy: -0.042
local terms energy: -155.547480
where:
bonds (distance) C4'-P energy: -27.701
bonds (distance) P-C4' energy: -27.261
flat angles C4'-P-C4' energy: -31.973
flat angles P-C4'-P energy: -21.449
tors. eta vs tors. theta energy: -47.163
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 330
Temperature: 1.100000
Total energy: -533.489329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.489329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.583258 (E_RNA)
where:
Base-Base interactions energy: -387.912
where: short stacking energy: -151.595
Base-Backbone interact. energy: -0.001
local terms energy: -145.669847
where:
bonds (distance) C4'-P energy: -25.412
bonds (distance) P-C4' energy: -15.743
flat angles C4'-P-C4' energy: -35.992
flat angles P-C4'-P energy: -25.203
tors. eta vs tors. theta energy: -43.320
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 330
Temperature: 1.150000
Total energy: -523.209349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.209349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.284312 (E_RNA)
where:
Base-Base interactions energy: -392.228
where: short stacking energy: -157.987
Base-Backbone interact. energy: -0.005
local terms energy: -131.051507
where:
bonds (distance) C4'-P energy: -18.023
bonds (distance) P-C4' energy: -14.101
flat angles C4'-P-C4' energy: -28.560
flat angles P-C4'-P energy: -21.497
tors. eta vs tors. theta energy: -48.870
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 330
Temperature: 1.200000
Total energy: -509.769626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.769626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.113120 (E_RNA)
where:
Base-Base interactions energy: -363.051
where: short stacking energy: -138.536
Base-Backbone interact. energy: -0.188
local terms energy: -147.313161
where:
bonds (distance) C4'-P energy: -32.235
bonds (distance) P-C4' energy: -21.624
flat angles C4'-P-C4' energy: -26.910
flat angles P-C4'-P energy: -22.979
tors. eta vs tors. theta energy: -43.565
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 330
Temperature: 1.250000
Total energy: -517.899302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.899302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.146037 (E_RNA)
where:
Base-Base interactions energy: -372.979
where: short stacking energy: -146.775
Base-Backbone interact. energy: -0.054
local terms energy: -145.112765
where:
bonds (distance) C4'-P energy: -22.856
bonds (distance) P-C4' energy: -19.428
flat angles C4'-P-C4' energy: -33.056
flat angles P-C4'-P energy: -23.678
tors. eta vs tors. theta energy: -46.094
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 330
Temperature: 1.300000
Total energy: -494.496245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.496245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.813918 (E_RNA)
where:
Base-Base interactions energy: -369.650
where: short stacking energy: -141.069
Base-Backbone interact. energy: -0.002
local terms energy: -125.758525
where:
bonds (distance) C4'-P energy: -20.336
bonds (distance) P-C4' energy: -21.778
flat angles C4'-P-C4' energy: -22.416
flat angles P-C4'-P energy: -16.140
tors. eta vs tors. theta energy: -45.089
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 330
Temperature: 1.350000
Total energy: -478.604016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.604016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.425263 (E_RNA)
where:
Base-Base interactions energy: -347.748
where: short stacking energy: -132.413
Base-Backbone interact. energy: -0.134
local terms energy: -135.181885
where:
bonds (distance) C4'-P energy: -19.689
bonds (distance) P-C4' energy: -28.168
flat angles C4'-P-C4' energy: -30.145
flat angles P-C4'-P energy: -14.459
tors. eta vs tors. theta energy: -42.720
Dist. restrs. and SS energy: 0.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.639 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 331
Temperature: 0.900000
Total energy: -566.179691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.179691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.608831 (E_RNA)
where:
Base-Base interactions energy: -400.700
where: short stacking energy: -160.807
Base-Backbone interact. energy: -0.001
local terms energy: -165.908523
where:
bonds (distance) C4'-P energy: -29.146
bonds (distance) P-C4' energy: -26.097
flat angles C4'-P-C4' energy: -34.213
flat angles P-C4'-P energy: -24.350
tors. eta vs tors. theta energy: -52.104
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 331
Temperature: 0.950000
Total energy: -541.482762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.482762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.663975 (E_RNA)
where:
Base-Base interactions energy: -389.451
where: short stacking energy: -152.411
Base-Backbone interact. energy: -0.002
local terms energy: -152.211387
where:
bonds (distance) C4'-P energy: -22.184
bonds (distance) P-C4' energy: -24.247
flat angles C4'-P-C4' energy: -31.862
flat angles P-C4'-P energy: -25.226
tors. eta vs tors. theta energy: -48.693
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 331
Temperature: 1.000000
Total energy: -554.759549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.759549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.042616 (E_RNA)
where:
Base-Base interactions energy: -390.612
where: short stacking energy: -153.737
Base-Backbone interact. energy: -0.004
local terms energy: -165.062237
where:
bonds (distance) C4'-P energy: -27.196
bonds (distance) P-C4' energy: -32.091
flat angles C4'-P-C4' energy: -32.652
flat angles P-C4'-P energy: -24.188
tors. eta vs tors. theta energy: -48.935
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 331
Temperature: 1.050000
Total energy: -538.053101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.053101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.519107 (E_RNA)
where:
Base-Base interactions energy: -381.646
where: short stacking energy: -143.455
Base-Backbone interact. energy: -0.059
local terms energy: -156.814464
where:
bonds (distance) C4'-P energy: -29.770
bonds (distance) P-C4' energy: -27.823
flat angles C4'-P-C4' energy: -31.707
flat angles P-C4'-P energy: -22.518
tors. eta vs tors. theta energy: -44.996
Dist. restrs. and SS energy: 0.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 331
Temperature: 1.100000
Total energy: -529.654892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.654892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.889370 (E_RNA)
where:
Base-Base interactions energy: -372.047
where: short stacking energy: -143.635
Base-Backbone interact. energy: -0.576
local terms energy: -157.266542
where:
bonds (distance) C4'-P energy: -26.583
bonds (distance) P-C4' energy: -29.544
flat angles C4'-P-C4' energy: -32.132
flat angles P-C4'-P energy: -23.655
tors. eta vs tors. theta energy: -45.353
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 331
Temperature: 1.150000
Total energy: -525.107241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.107241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.444348 (E_RNA)
where:
Base-Base interactions energy: -381.012
where: short stacking energy: -150.659
Base-Backbone interact. energy: -0.171
local terms energy: -144.261332
where:
bonds (distance) C4'-P energy: -27.542
bonds (distance) P-C4' energy: -26.902
flat angles C4'-P-C4' energy: -28.154
flat angles P-C4'-P energy: -17.638
tors. eta vs tors. theta energy: -44.025
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 331
Temperature: 1.200000
Total energy: -519.184331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.184331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.824475 (E_RNA)
where:
Base-Base interactions energy: -369.907
where: short stacking energy: -152.428
Base-Backbone interact. energy: -0.588
local terms energy: -149.329503
where:
bonds (distance) C4'-P energy: -21.652
bonds (distance) P-C4' energy: -25.563
flat angles C4'-P-C4' energy: -30.768
flat angles P-C4'-P energy: -23.225
tors. eta vs tors. theta energy: -48.122
Dist. restrs. and SS energy: 0.640 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 331
Temperature: 1.250000
Total energy: -501.955604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.955604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.282804 (E_RNA)
where:
Base-Base interactions energy: -363.402
where: short stacking energy: -142.391
Base-Backbone interact. energy: -0.068
local terms energy: -139.847239
where:
bonds (distance) C4'-P energy: -21.513
bonds (distance) P-C4' energy: -24.844
flat angles C4'-P-C4' energy: -25.511
flat angles P-C4'-P energy: -23.717
tors. eta vs tors. theta energy: -44.262
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.035 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 331
Temperature: 1.300000
Total energy: -507.965764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.965764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.486727 (E_RNA)
where:
Base-Base interactions energy: -363.199
where: short stacking energy: -143.230
Base-Backbone interact. energy: -0.002
local terms energy: -145.285910
where:
bonds (distance) C4'-P energy: -23.436
bonds (distance) P-C4' energy: -27.937
flat angles C4'-P-C4' energy: -29.939
flat angles P-C4'-P energy: -18.102
tors. eta vs tors. theta energy: -45.872
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: 331
Temperature: 1.350000
Total energy: -509.312997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.312997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.738663 (E_RNA)
where:
Base-Base interactions energy: -365.634
where: short stacking energy: -140.900
Base-Backbone interact. energy: -0.427
local terms energy: -144.322995
where:
bonds (distance) C4'-P energy: -24.832
bonds (distance) P-C4' energy: -20.704
flat angles C4'-P-C4' energy: -30.217
flat angles P-C4'-P energy: -20.965
tors. eta vs tors. theta energy: -47.605
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 332
Temperature: 0.900000
Total energy: -554.681261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.681261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.798746 (E_RNA)
where:
Base-Base interactions energy: -397.701
where: short stacking energy: -152.301
Base-Backbone interact. energy: -0.018
local terms energy: -157.675064
where:
bonds (distance) C4'-P energy: -22.520
bonds (distance) P-C4' energy: -33.611
flat angles C4'-P-C4' energy: -33.517
flat angles P-C4'-P energy: -20.748
tors. eta vs tors. theta energy: -47.279
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.595 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 332
Temperature: 0.950000
Total energy: -561.105179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.105179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.276014 (E_RNA)
where:
Base-Base interactions energy: -398.366
where: short stacking energy: -157.352
Base-Backbone interact. energy: -0.000
local terms energy: -164.282934
where:
bonds (distance) C4'-P energy: -24.776
bonds (distance) P-C4' energy: -30.896
flat angles C4'-P-C4' energy: -34.357
flat angles P-C4'-P energy: -24.801
tors. eta vs tors. theta energy: -49.453
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.374 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 332
Temperature: 1.000000
Total energy: -534.998637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.998637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.524521 (E_RNA)
where:
Base-Base interactions energy: -375.352
where: short stacking energy: -150.130
Base-Backbone interact. energy: -0.001
local terms energy: -160.171116
where:
bonds (distance) C4'-P energy: -30.201
bonds (distance) P-C4' energy: -33.342
flat angles C4'-P-C4' energy: -27.167
flat angles P-C4'-P energy: -23.141
tors. eta vs tors. theta energy: -46.320
Dist. restrs. and SS energy: 0.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 332
Temperature: 1.050000
Total energy: -541.370075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.370075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.622564 (E_RNA)
where:
Base-Base interactions energy: -379.849
where: short stacking energy: -148.945
Base-Backbone interact. energy: -0.157
local terms energy: -161.700548
where:
bonds (distance) C4'-P energy: -27.171
bonds (distance) P-C4' energy: -29.993
flat angles C4'-P-C4' energy: -31.961
flat angles P-C4'-P energy: -25.819
tors. eta vs tors. theta energy: -46.756
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 332
Temperature: 1.100000
Total energy: -533.114652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.114652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.494318 (E_RNA)
where:
Base-Base interactions energy: -382.215
where: short stacking energy: -146.009
Base-Backbone interact. energy: -0.005
local terms energy: -151.274108
where:
bonds (distance) C4'-P energy: -27.977
bonds (distance) P-C4' energy: -23.148
flat angles C4'-P-C4' energy: -30.199
flat angles P-C4'-P energy: -24.008
tors. eta vs tors. theta energy: -45.943
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 332
Temperature: 1.150000
Total energy: -520.796684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.796684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.043769 (E_RNA)
where:
Base-Base interactions energy: -375.274
where: short stacking energy: -139.255
Base-Backbone interact. energy: 0.652
local terms energy: -146.422214
where:
bonds (distance) C4'-P energy: -21.851
bonds (distance) P-C4' energy: -26.850
flat angles C4'-P-C4' energy: -30.605
flat angles P-C4'-P energy: -18.645
tors. eta vs tors. theta energy: -48.471
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 332
Temperature: 1.200000
Total energy: -512.254316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.254316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.967946 (E_RNA)
where:
Base-Base interactions energy: -367.500
where: short stacking energy: -144.838
Base-Backbone interact. energy: -0.043
local terms energy: -145.424722
where:
bonds (distance) C4'-P energy: -26.475
bonds (distance) P-C4' energy: -27.848
flat angles C4'-P-C4' energy: -29.740
flat angles P-C4'-P energy: -16.337
tors. eta vs tors. theta energy: -45.025
Dist. restrs. and SS energy: 0.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 332
Temperature: 1.250000
Total energy: -517.597828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.597828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.816082 (E_RNA)
where:
Base-Base interactions energy: -376.831
where: short stacking energy: -145.493
Base-Backbone interact. energy: -0.001
local terms energy: -141.097434
where:
bonds (distance) C4'-P energy: -21.364
bonds (distance) P-C4' energy: -25.820
flat angles C4'-P-C4' energy: -29.160
flat angles P-C4'-P energy: -16.708
tors. eta vs tors. theta energy: -48.044
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 332
Temperature: 1.300000
Total energy: -501.811553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.811553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.617736 (E_RNA)
where:
Base-Base interactions energy: -361.658
where: short stacking energy: -143.071
Base-Backbone interact. energy: -0.068
local terms energy: -141.131873
where:
bonds (distance) C4'-P energy: -22.771
bonds (distance) P-C4' energy: -24.609
flat angles C4'-P-C4' energy: -32.945
flat angles P-C4'-P energy: -17.657
tors. eta vs tors. theta energy: -43.149
Dist. restrs. and SS energy: 0.806 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 332
Temperature: 1.350000
Total energy: -486.463520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.463520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.062033 (E_RNA)
where:
Base-Base interactions energy: -363.973
where: short stacking energy: -139.655
Base-Backbone interact. energy: -0.130
local terms energy: -122.960794
where:
bonds (distance) C4'-P energy: -22.261
bonds (distance) P-C4' energy: -22.020
flat angles C4'-P-C4' energy: -24.804
flat angles P-C4'-P energy: -10.956
tors. eta vs tors. theta energy: -42.919
Dist. restrs. and SS energy: 0.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 333
Temperature: 0.900000
Total energy: -551.470057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.470057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.654805 (E_RNA)
where:
Base-Base interactions energy: -399.658
where: short stacking energy: -157.450
Base-Backbone interact. energy: -0.002
local terms energy: -151.995216
where:
bonds (distance) C4'-P energy: -24.852
bonds (distance) P-C4' energy: -26.082
flat angles C4'-P-C4' energy: -33.533
flat angles P-C4'-P energy: -20.636
tors. eta vs tors. theta energy: -46.892
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 333
Temperature: 0.950000
Total energy: -560.368018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.368018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.601908 (E_RNA)
where:
Base-Base interactions energy: -401.156
where: short stacking energy: -159.603
Base-Backbone interact. energy: -0.002
local terms energy: -159.444401
where:
bonds (distance) C4'-P energy: -22.899
bonds (distance) P-C4' energy: -30.047
flat angles C4'-P-C4' energy: -32.165
flat angles P-C4'-P energy: -24.303
tors. eta vs tors. theta energy: -50.031
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 333
Temperature: 1.000000
Total energy: -544.927820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.927820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.315152 (E_RNA)
where:
Base-Base interactions energy: -387.388
where: short stacking energy: -149.535
Base-Backbone interact. energy: -0.002
local terms energy: -157.925215
where:
bonds (distance) C4'-P energy: -33.616
bonds (distance) P-C4' energy: -27.973
flat angles C4'-P-C4' energy: -29.577
flat angles P-C4'-P energy: -24.487
tors. eta vs tors. theta energy: -42.272
Dist. restrs. and SS energy: 0.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 333
Temperature: 1.050000
Total energy: -538.114479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.114479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.417527 (E_RNA)
where:
Base-Base interactions energy: -392.018
where: short stacking energy: -156.634
Base-Backbone interact. energy: -0.014
local terms energy: -146.385664
where:
bonds (distance) C4'-P energy: -23.154
bonds (distance) P-C4' energy: -24.670
flat angles C4'-P-C4' energy: -32.313
flat angles P-C4'-P energy: -21.446
tors. eta vs tors. theta energy: -44.803
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 333
Temperature: 1.100000
Total energy: -530.269637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.269637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.461087 (E_RNA)
where:
Base-Base interactions energy: -388.063
where: short stacking energy: -153.901
Base-Backbone interact. energy: -0.010
local terms energy: -142.387958
where:
bonds (distance) C4'-P energy: -31.224
bonds (distance) P-C4' energy: -22.945
flat angles C4'-P-C4' energy: -22.726
flat angles P-C4'-P energy: -19.909
tors. eta vs tors. theta energy: -45.584
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 333
Temperature: 1.150000
Total energy: -527.236414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.236414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.645466 (E_RNA)
where:
Base-Base interactions energy: -372.181
where: short stacking energy: -147.333
Base-Backbone interact. energy: -0.644
local terms energy: -154.820054
where:
bonds (distance) C4'-P energy: -23.552
bonds (distance) P-C4' energy: -28.709
flat angles C4'-P-C4' energy: -34.362
flat angles P-C4'-P energy: -23.347
tors. eta vs tors. theta energy: -44.850
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 333
Temperature: 1.200000
Total energy: -521.796435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.796435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.918245 (E_RNA)
where:
Base-Base interactions energy: -377.751
where: short stacking energy: -149.476
Base-Backbone interact. energy: -0.590
local terms energy: -143.885107
where:
bonds (distance) C4'-P energy: -19.205
bonds (distance) P-C4' energy: -28.164
flat angles C4'-P-C4' energy: -29.661
flat angles P-C4'-P energy: -19.065
tors. eta vs tors. theta energy: -47.790
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 333
Temperature: 1.250000
Total energy: -500.854418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.854418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.148159 (E_RNA)
where:
Base-Base interactions energy: -359.108
where: short stacking energy: -134.964
Base-Backbone interact. energy: -0.052
local terms energy: -142.435831
where:
bonds (distance) C4'-P energy: -28.657
bonds (distance) P-C4' energy: -17.536
flat angles C4'-P-C4' energy: -32.207
flat angles P-C4'-P energy: -23.002
tors. eta vs tors. theta energy: -41.033
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 333
Temperature: 1.300000
Total energy: -499.056600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.056600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.457810 (E_RNA)
where:
Base-Base interactions energy: -366.209
where: short stacking energy: -134.574
Base-Backbone interact. energy: 1.084
local terms energy: -134.333189
where:
bonds (distance) C4'-P energy: -26.032
bonds (distance) P-C4' energy: -16.394
flat angles C4'-P-C4' energy: -27.850
flat angles P-C4'-P energy: -19.944
tors. eta vs tors. theta energy: -44.112
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 333
Temperature: 1.350000
Total energy: -485.055612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.055612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.531901 (E_RNA)
where:
Base-Base interactions energy: -351.254
where: short stacking energy: -136.948
Base-Backbone interact. energy: -0.259
local terms energy: -134.019156
where:
bonds (distance) C4'-P energy: -17.006
bonds (distance) P-C4' energy: -22.193
flat angles C4'-P-C4' energy: -27.370
flat angles P-C4'-P energy: -21.411
tors. eta vs tors. theta energy: -46.040
Dist. restrs. and SS energy: 0.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 334
Temperature: 0.900000
Total energy: -563.438806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.438806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.781317 (E_RNA)
where:
Base-Base interactions energy: -404.674
where: short stacking energy: -161.265
Base-Backbone interact. energy: -0.062
local terms energy: -159.600071
where:
bonds (distance) C4'-P energy: -25.216
bonds (distance) P-C4' energy: -30.476
flat angles C4'-P-C4' energy: -31.281
flat angles P-C4'-P energy: -22.125
tors. eta vs tors. theta energy: -50.501
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 334
Temperature: 0.950000
Total energy: -559.495264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.495264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.501422 (E_RNA)
where:
Base-Base interactions energy: -399.287
where: short stacking energy: -162.487
Base-Backbone interact. energy: -0.240
local terms energy: -160.178350
where:
bonds (distance) C4'-P energy: -26.028
bonds (distance) P-C4' energy: -31.886
flat angles C4'-P-C4' energy: -30.103
flat angles P-C4'-P energy: -22.956
tors. eta vs tors. theta energy: -49.205
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 334
Temperature: 1.000000
Total energy: -543.060239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.060239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.385528 (E_RNA)
where:
Base-Base interactions energy: -392.654
where: short stacking energy: -153.301
Base-Backbone interact. energy: -0.325
local terms energy: -150.406550
where:
bonds (distance) C4'-P energy: -23.400
bonds (distance) P-C4' energy: -29.306
flat angles C4'-P-C4' energy: -34.643
flat angles P-C4'-P energy: -16.799
tors. eta vs tors. theta energy: -46.259
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 334
Temperature: 1.050000
Total energy: -552.166677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.166677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.479511 (E_RNA)
where:
Base-Base interactions energy: -394.008
where: short stacking energy: -159.060
Base-Backbone interact. energy: -0.049
local terms energy: -158.422324
where:
bonds (distance) C4'-P energy: -29.442
bonds (distance) P-C4' energy: -23.185
flat angles C4'-P-C4' energy: -28.861
flat angles P-C4'-P energy: -25.883
tors. eta vs tors. theta energy: -51.050
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 334
Temperature: 1.100000
Total energy: -520.460420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.460420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.949480 (E_RNA)
where:
Base-Base interactions energy: -366.979
where: short stacking energy: -146.749
Base-Backbone interact. energy: -0.009
local terms energy: -153.961516
where:
bonds (distance) C4'-P energy: -30.437
bonds (distance) P-C4' energy: -27.187
flat angles C4'-P-C4' energy: -31.638
flat angles P-C4'-P energy: -19.906
tors. eta vs tors. theta energy: -44.794
Dist. restrs. and SS energy: 0.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 334
Temperature: 1.150000
Total energy: -529.941603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.941603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.354925 (E_RNA)
where:
Base-Base interactions energy: -380.486
where: short stacking energy: -153.965
Base-Backbone interact. energy: -0.015
local terms energy: -149.853881
where:
bonds (distance) C4'-P energy: -23.615
bonds (distance) P-C4' energy: -19.472
flat angles C4'-P-C4' energy: -34.832
flat angles P-C4'-P energy: -25.341
tors. eta vs tors. theta energy: -46.594
Dist. restrs. and SS energy: 0.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 334
Temperature: 1.200000
Total energy: -520.686210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.686210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.197340 (E_RNA)
where:
Base-Base interactions energy: -371.809
where: short stacking energy: -148.104
Base-Backbone interact. energy: -0.043
local terms energy: -149.345301
where:
bonds (distance) C4'-P energy: -21.536
bonds (distance) P-C4' energy: -24.308
flat angles C4'-P-C4' energy: -30.440
flat angles P-C4'-P energy: -24.543
tors. eta vs tors. theta energy: -48.518
Dist. restrs. and SS energy: 0.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 334
Temperature: 1.250000
Total energy: -513.874924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.874924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.911833 (E_RNA)
where:
Base-Base interactions energy: -374.994
where: short stacking energy: -146.508
Base-Backbone interact. energy: -0.016
local terms energy: -139.901145
where:
bonds (distance) C4'-P energy: -26.342
bonds (distance) P-C4' energy: -24.667
flat angles C4'-P-C4' energy: -21.644
flat angles P-C4'-P energy: -18.921
tors. eta vs tors. theta energy: -48.327
Dist. restrs. and SS energy: 1.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 334
Temperature: 1.300000
Total energy: -495.702351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.702351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.013602 (E_RNA)
where:
Base-Base interactions energy: -359.005
where: short stacking energy: -140.453
Base-Backbone interact. energy: -0.003
local terms energy: -139.530624
where:
bonds (distance) C4'-P energy: -22.402
bonds (distance) P-C4' energy: -23.394
flat angles C4'-P-C4' energy: -30.082
flat angles P-C4'-P energy: -19.443
tors. eta vs tors. theta energy: -44.210
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.525 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 334
Temperature: 1.350000
Total energy: -489.904040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.904040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.080227 (E_RNA)
where:
Base-Base interactions energy: -360.332
where: short stacking energy: -130.647
Base-Backbone interact. energy: -0.006
local terms energy: -129.840323
where:
bonds (distance) C4'-P energy: -22.252
bonds (distance) P-C4' energy: -19.460
flat angles C4'-P-C4' energy: -26.520
flat angles P-C4'-P energy: -14.920
tors. eta vs tors. theta energy: -46.689
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 335
Temperature: 0.900000
Total energy: -562.158666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.158666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.754658 (E_RNA)
where:
Base-Base interactions energy: -395.113
where: short stacking energy: -155.881
Base-Backbone interact. energy: -0.028
local terms energy: -167.612756
where:
bonds (distance) C4'-P energy: -29.320
bonds (distance) P-C4' energy: -31.714
flat angles C4'-P-C4' energy: -33.854
flat angles P-C4'-P energy: -24.182
tors. eta vs tors. theta energy: -48.543
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: 2, replica: 1
=====================================
Write number: 335
Temperature: 0.950000
Total energy: -552.606263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.606263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.932489 (E_RNA)
where:
Base-Base interactions energy: -395.096
where: short stacking energy: -153.592
Base-Backbone interact. energy: -0.001
local terms energy: -157.834960
where:
bonds (distance) C4'-P energy: -29.994
bonds (distance) P-C4' energy: -31.181
flat angles C4'-P-C4' energy: -28.581
flat angles P-C4'-P energy: -20.581
tors. eta vs tors. theta energy: -47.498
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 335
Temperature: 1.000000
Total energy: -556.947929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.947929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.329043 (E_RNA)
where:
Base-Base interactions energy: -396.749
where: short stacking energy: -165.469
Base-Backbone interact. energy: -0.001
local terms energy: -160.579288
where:
bonds (distance) C4'-P energy: -30.275
bonds (distance) P-C4' energy: -25.830
flat angles C4'-P-C4' energy: -33.322
flat angles P-C4'-P energy: -21.212
tors. eta vs tors. theta energy: -49.941
Dist. restrs. and SS energy: 0.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 335
Temperature: 1.050000
Total energy: -541.700215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.700215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.017978 (E_RNA)
where:
Base-Base interactions energy: -384.388
where: short stacking energy: -153.368
Base-Backbone interact. energy: -0.157
local terms energy: -157.473184
where:
bonds (distance) C4'-P energy: -28.653
bonds (distance) P-C4' energy: -28.374
flat angles C4'-P-C4' energy: -30.560
flat angles P-C4'-P energy: -24.062
tors. eta vs tors. theta energy: -45.825
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 335
Temperature: 1.100000
Total energy: -532.049677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.049677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.651558 (E_RNA)
where:
Base-Base interactions energy: -393.214
where: short stacking energy: -153.835
Base-Backbone interact. energy: -0.000
local terms energy: -139.437565
where:
bonds (distance) C4'-P energy: -18.428
bonds (distance) P-C4' energy: -22.214
flat angles C4'-P-C4' energy: -30.554
flat angles P-C4'-P energy: -23.192
tors. eta vs tors. theta energy: -45.049
Dist. restrs. and SS energy: 0.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 335
Temperature: 1.150000
Total energy: -525.075386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.075386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.453398 (E_RNA)
where:
Base-Base interactions energy: -375.993
where: short stacking energy: -147.079
Base-Backbone interact. energy: -0.322
local terms energy: -149.138518
where:
bonds (distance) C4'-P energy: -25.130
bonds (distance) P-C4' energy: -27.229
flat angles C4'-P-C4' energy: -27.780
flat angles P-C4'-P energy: -19.616
tors. eta vs tors. theta energy: -49.383
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 335
Temperature: 1.200000
Total energy: -504.876748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.876748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.198219 (E_RNA)
where:
Base-Base interactions energy: -360.036
where: short stacking energy: -136.188
Base-Backbone interact. energy: 0.725
local terms energy: -145.886889
where:
bonds (distance) C4'-P energy: -27.027
bonds (distance) P-C4' energy: -30.221
flat angles C4'-P-C4' energy: -25.732
flat angles P-C4'-P energy: -20.270
tors. eta vs tors. theta energy: -42.637
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 335
Temperature: 1.250000
Total energy: -495.219927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.219927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.016570 (E_RNA)
where:
Base-Base interactions energy: -355.837
where: short stacking energy: -135.079
Base-Backbone interact. energy: -0.028
local terms energy: -141.150803
where:
bonds (distance) C4'-P energy: -25.985
bonds (distance) P-C4' energy: -17.976
flat angles C4'-P-C4' energy: -32.460
flat angles P-C4'-P energy: -21.228
tors. eta vs tors. theta energy: -43.502
Dist. restrs. and SS energy: 1.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 335
Temperature: 1.300000
Total energy: -490.842641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.842641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.243563 (E_RNA)
where:
Base-Base interactions energy: -355.402
where: short stacking energy: -135.298
Base-Backbone interact. energy: -0.006
local terms energy: -135.835448
where:
bonds (distance) C4'-P energy: -18.933
bonds (distance) P-C4' energy: -22.695
flat angles C4'-P-C4' energy: -29.886
flat angles P-C4'-P energy: -19.635
tors. eta vs tors. theta energy: -44.687
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 335
Temperature: 1.350000
Total energy: -485.579388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.579388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.264696 (E_RNA)
where:
Base-Base interactions energy: -356.016
where: short stacking energy: -134.402
Base-Backbone interact. energy: -0.223
local terms energy: -130.098258
where:
bonds (distance) C4'-P energy: -16.663
bonds (distance) P-C4' energy: -20.687
flat angles C4'-P-C4' energy: -30.177
flat angles P-C4'-P energy: -16.304
tors. eta vs tors. theta energy: -46.267
Dist. restrs. and SS energy: 0.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 336
Temperature: 0.900000
Total energy: -562.273502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.273502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.372253 (E_RNA)
where:
Base-Base interactions energy: -404.759
where: short stacking energy: -154.970
Base-Backbone interact. energy: -0.002
local terms energy: -157.611275
where:
bonds (distance) C4'-P energy: -23.982
bonds (distance) P-C4' energy: -23.890
flat angles C4'-P-C4' energy: -33.858
flat angles P-C4'-P energy: -25.936
tors. eta vs tors. theta energy: -49.944
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 336
Temperature: 0.950000
Total energy: -557.511551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.511551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.811500 (E_RNA)
where:
Base-Base interactions energy: -403.479
where: short stacking energy: -160.986
Base-Backbone interact. energy: -0.002
local terms energy: -154.330846
where:
bonds (distance) C4'-P energy: -26.621
bonds (distance) P-C4' energy: -27.795
flat angles C4'-P-C4' energy: -31.898
flat angles P-C4'-P energy: -20.786
tors. eta vs tors. theta energy: -47.231
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 336
Temperature: 1.000000
Total energy: -553.450689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.450689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.717526 (E_RNA)
where:
Base-Base interactions energy: -397.141
where: short stacking energy: -156.158
Base-Backbone interact. energy: -0.165
local terms energy: -156.412056
where:
bonds (distance) C4'-P energy: -26.417
bonds (distance) P-C4' energy: -27.295
flat angles C4'-P-C4' energy: -32.302
flat angles P-C4'-P energy: -21.083
tors. eta vs tors. theta energy: -49.315
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 336
Temperature: 1.050000
Total energy: -531.279451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.279451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.714577 (E_RNA)
where:
Base-Base interactions energy: -380.286
where: short stacking energy: -151.115
Base-Backbone interact. energy: -0.003
local terms energy: -151.425223
where:
bonds (distance) C4'-P energy: -26.749
bonds (distance) P-C4' energy: -29.256
flat angles C4'-P-C4' energy: -28.399
flat angles P-C4'-P energy: -24.178
tors. eta vs tors. theta energy: -42.843
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: 5, replica: 7
=====================================
Write number: 336
Temperature: 1.100000
Total energy: -538.327236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.327236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.639689 (E_RNA)
where:
Base-Base interactions energy: -395.394
where: short stacking energy: -159.224
Base-Backbone interact. energy: -0.001
local terms energy: -143.243955
where:
bonds (distance) C4'-P energy: -20.609
bonds (distance) P-C4' energy: -22.924
flat angles C4'-P-C4' energy: -31.760
flat angles P-C4'-P energy: -19.845
tors. eta vs tors. theta energy: -48.105
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: 9
=====================================
Write number: 336
Temperature: 1.150000
Total energy: -502.300252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.300252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.884119 (E_RNA)
where:
Base-Base interactions energy: -355.053
where: short stacking energy: -140.261
Base-Backbone interact. energy: -0.001
local terms energy: -147.830814
where:
bonds (distance) C4'-P energy: -25.653
bonds (distance) P-C4' energy: -29.467
flat angles C4'-P-C4' energy: -31.158
flat angles P-C4'-P energy: -18.822
tors. eta vs tors. theta energy: -42.731
Dist. restrs. and SS energy: 0.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 336
Temperature: 1.200000
Total energy: -527.184214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.184214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.507260 (E_RNA)
where:
Base-Base interactions energy: -377.945
where: short stacking energy: -154.083
Base-Backbone interact. energy: -0.002
local terms energy: -149.560170
where:
bonds (distance) C4'-P energy: -30.159
bonds (distance) P-C4' energy: -17.484
flat angles C4'-P-C4' energy: -30.782
flat angles P-C4'-P energy: -23.136
tors. eta vs tors. theta energy: -47.999
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 336
Temperature: 1.250000
Total energy: -513.491564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.491564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.102723 (E_RNA)
where:
Base-Base interactions energy: -365.100
where: short stacking energy: -139.069
Base-Backbone interact. energy: -0.003
local terms energy: -148.998931
where:
bonds (distance) C4'-P energy: -26.198
bonds (distance) P-C4' energy: -23.257
flat angles C4'-P-C4' energy: -31.816
flat angles P-C4'-P energy: -21.669
tors. eta vs tors. theta energy: -46.059
Dist. restrs. and SS energy: 0.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 336
Temperature: 1.300000
Total energy: -502.314713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.314713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.182691 (E_RNA)
where:
Base-Base interactions energy: -353.593
where: short stacking energy: -131.879
Base-Backbone interact. energy: -0.014
local terms energy: -152.585816
where:
bonds (distance) C4'-P energy: -31.117
bonds (distance) P-C4' energy: -29.193
flat angles C4'-P-C4' energy: -30.536
flat angles P-C4'-P energy: -18.856
tors. eta vs tors. theta energy: -42.884
Dist. restrs. and SS energy: 3.868 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 336
Temperature: 1.350000
Total energy: -491.703684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.703684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.092706 (E_RNA)
where:
Base-Base interactions energy: -359.683
where: short stacking energy: -140.921
Base-Backbone interact. energy: -0.022
local terms energy: -132.388391
where:
bonds (distance) C4'-P energy: -19.926
bonds (distance) P-C4' energy: -15.582
flat angles C4'-P-C4' energy: -31.196
flat angles P-C4'-P energy: -21.367
tors. eta vs tors. theta energy: -44.317
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 337
Temperature: 0.900000
Total energy: -565.819081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.819081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.001929 (E_RNA)
where:
Base-Base interactions energy: -397.024
where: short stacking energy: -159.694
Base-Backbone interact. energy: -0.001
local terms energy: -169.113749
where:
bonds (distance) C4'-P energy: -26.563
bonds (distance) P-C4' energy: -32.302
flat angles C4'-P-C4' energy: -31.647
flat angles P-C4'-P energy: -27.873
tors. eta vs tors. theta energy: -50.728
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 337
Temperature: 0.950000
Total energy: -558.625550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.625550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.946549 (E_RNA)
where:
Base-Base interactions energy: -397.285
where: short stacking energy: -152.568
Base-Backbone interact. energy: -0.437
local terms energy: -161.316829
where:
bonds (distance) C4'-P energy: -22.640
bonds (distance) P-C4' energy: -24.418
flat angles C4'-P-C4' energy: -33.206
flat angles P-C4'-P energy: -31.112
tors. eta vs tors. theta energy: -49.941
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 337
Temperature: 1.000000
Total energy: -548.165355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.165355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.479031 (E_RNA)
where:
Base-Base interactions energy: -386.920
where: short stacking energy: -150.465
Base-Backbone interact. energy: -0.158
local terms energy: -161.401513
where:
bonds (distance) C4'-P energy: -29.032
bonds (distance) P-C4' energy: -30.589
flat angles C4'-P-C4' energy: -31.796
flat angles P-C4'-P energy: -20.181
tors. eta vs tors. theta energy: -49.803
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: 7
=====================================
Write number: 337
Temperature: 1.050000
Total energy: -546.053670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.053670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.763211 (E_RNA)
where:
Base-Base interactions energy: -385.409
where: short stacking energy: -154.046
Base-Backbone interact. energy: -0.006
local terms energy: -161.347534
where:
bonds (distance) C4'-P energy: -24.984
bonds (distance) P-C4' energy: -30.701
flat angles C4'-P-C4' energy: -33.576
flat angles P-C4'-P energy: -25.310
tors. eta vs tors. theta energy: -46.776
Dist. restrs. and SS energy: 0.710 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 337
Temperature: 1.100000
Total energy: -519.406654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.406654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.671685 (E_RNA)
where:
Base-Base interactions energy: -377.421
where: short stacking energy: -144.463
Base-Backbone interact. energy: -0.002
local terms energy: -142.274444
where:
bonds (distance) C4'-P energy: -17.549
bonds (distance) P-C4' energy: -29.601
flat angles C4'-P-C4' energy: -29.873
flat angles P-C4'-P energy: -21.551
tors. eta vs tors. theta energy: -43.701
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 337
Temperature: 1.150000
Total energy: -524.492269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.492269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.674820 (E_RNA)
where:
Base-Base interactions energy: -379.736
where: short stacking energy: -147.404
Base-Backbone interact. energy: -0.006
local terms energy: -144.932684
where:
bonds (distance) C4'-P energy: -23.111
bonds (distance) P-C4' energy: -18.791
flat angles C4'-P-C4' energy: -28.771
flat angles P-C4'-P energy: -24.453
tors. eta vs tors. theta energy: -49.807
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 337
Temperature: 1.200000
Total energy: -491.095311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.095311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.561273 (E_RNA)
where:
Base-Base interactions energy: -363.284
where: short stacking energy: -136.531
Base-Backbone interact. energy: 0.874
local terms energy: -129.151930
where:
bonds (distance) C4'-P energy: -22.396
bonds (distance) P-C4' energy: -15.956
flat angles C4'-P-C4' energy: -29.544
flat angles P-C4'-P energy: -19.620
tors. eta vs tors. theta energy: -41.636
Dist. restrs. and SS energy: 0.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 337
Temperature: 1.250000
Total energy: -512.976268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.976268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.858734 (E_RNA)
where:
Base-Base interactions energy: -364.579
where: short stacking energy: -138.177
Base-Backbone interact. energy: -0.009
local terms energy: -149.271323
where:
bonds (distance) C4'-P energy: -29.538
bonds (distance) P-C4' energy: -26.312
flat angles C4'-P-C4' energy: -29.183
flat angles P-C4'-P energy: -18.133
tors. eta vs tors. theta energy: -46.104
Dist. restrs. and SS energy: 0.882 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 337
Temperature: 1.300000
Total energy: -492.216223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.216223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.636327 (E_RNA)
where:
Base-Base interactions energy: -375.648
where: short stacking energy: -140.389
Base-Backbone interact. energy: -0.211
local terms energy: -116.777121
where:
bonds (distance) C4'-P energy: -1.985
bonds (distance) P-C4' energy: -20.420
flat angles C4'-P-C4' energy: -29.118
flat angles P-C4'-P energy: -20.812
tors. eta vs tors. theta energy: -44.443
Dist. restrs. and SS energy: 0.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 337
Temperature: 1.350000
Total energy: -481.340506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.340506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.088155 (E_RNA)
where:
Base-Base interactions energy: -353.996
where: short stacking energy: -132.796
Base-Backbone interact. energy: 0.979
local terms energy: -129.070648
where:
bonds (distance) C4'-P energy: -20.050
bonds (distance) P-C4' energy: -22.250
flat angles C4'-P-C4' energy: -27.359
flat angles P-C4'-P energy: -14.048
tors. eta vs tors. theta energy: -45.363
Dist. restrs. and SS energy: 0.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 338
Temperature: 0.900000
Total energy: -561.190180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.190180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.281373 (E_RNA)
where:
Base-Base interactions energy: -403.371
where: short stacking energy: -157.152
Base-Backbone interact. energy: -0.165
local terms energy: -157.745018
where:
bonds (distance) C4'-P energy: -23.102
bonds (distance) P-C4' energy: -30.548
flat angles C4'-P-C4' energy: -30.801
flat angles P-C4'-P energy: -23.293
tors. eta vs tors. theta energy: -50.002
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 338
Temperature: 0.950000
Total energy: -548.944496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.944496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.184957 (E_RNA)
where:
Base-Base interactions energy: -383.163
where: short stacking energy: -151.003
Base-Backbone interact. energy: -0.058
local terms energy: -166.391944
where:
bonds (distance) C4'-P energy: -32.628
bonds (distance) P-C4' energy: -29.392
flat angles C4'-P-C4' energy: -31.673
flat angles P-C4'-P energy: -23.558
tors. eta vs tors. theta energy: -49.142
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 338
Temperature: 1.000000
Total energy: -548.893709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.893709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.942679 (E_RNA)
where:
Base-Base interactions energy: -394.425
where: short stacking energy: -157.577
Base-Backbone interact. energy: -0.006
local terms energy: -154.511574
where:
bonds (distance) C4'-P energy: -29.560
bonds (distance) P-C4' energy: -20.518
flat angles C4'-P-C4' energy: -33.848
flat angles P-C4'-P energy: -19.783
tors. eta vs tors. theta energy: -50.803
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 338
Temperature: 1.050000
Total energy: -542.668806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.668806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.972720 (E_RNA)
where:
Base-Base interactions energy: -385.551
where: short stacking energy: -151.750
Base-Backbone interact. energy: -0.039
local terms energy: -157.382592
where:
bonds (distance) C4'-P energy: -30.622
bonds (distance) P-C4' energy: -28.829
flat angles C4'-P-C4' energy: -28.354
flat angles P-C4'-P energy: -22.119
tors. eta vs tors. theta energy: -47.458
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 338
Temperature: 1.100000
Total energy: -533.550754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.550754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.996978 (E_RNA)
where:
Base-Base interactions energy: -373.312
where: short stacking energy: -147.028
Base-Backbone interact. energy: -0.015
local terms energy: -160.670208
where:
bonds (distance) C4'-P energy: -29.452
bonds (distance) P-C4' energy: -30.886
flat angles C4'-P-C4' energy: -29.593
flat angles P-C4'-P energy: -22.143
tors. eta vs tors. theta energy: -48.596
Dist. restrs. and SS energy: 0.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 338
Temperature: 1.150000
Total energy: -520.724984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.724984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.024275 (E_RNA)
where:
Base-Base interactions energy: -371.153
where: short stacking energy: -140.255
Base-Backbone interact. energy: -0.589
local terms energy: -149.281899
where:
bonds (distance) C4'-P energy: -23.532
bonds (distance) P-C4' energy: -24.083
flat angles C4'-P-C4' energy: -30.110
flat angles P-C4'-P energy: -24.900
tors. eta vs tors. theta energy: -46.657
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 338
Temperature: 1.200000
Total energy: -507.849979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.849979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.179126 (E_RNA)
where:
Base-Base interactions energy: -364.603
where: short stacking energy: -139.577
Base-Backbone interact. energy: -0.063
local terms energy: -143.513443
where:
bonds (distance) C4'-P energy: -21.350
bonds (distance) P-C4' energy: -26.698
flat angles C4'-P-C4' energy: -30.016
flat angles P-C4'-P energy: -20.449
tors. eta vs tors. theta energy: -45.001
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 338
Temperature: 1.250000
Total energy: -480.311263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.311263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.212123 (E_RNA)
where:
Base-Base interactions energy: -340.338
where: short stacking energy: -129.834
Base-Backbone interact. energy: -1.319
local terms energy: -139.555485
where:
bonds (distance) C4'-P energy: -28.706
bonds (distance) P-C4' energy: -26.060
flat angles C4'-P-C4' energy: -26.240
flat angles P-C4'-P energy: -17.668
tors. eta vs tors. theta energy: -40.882
Dist. restrs. and SS energy: 0.901 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 338
Temperature: 1.300000
Total energy: -495.170921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.170921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.555822 (E_RNA)
where:
Base-Base interactions energy: -368.886
where: short stacking energy: -139.743
Base-Backbone interact. energy: -0.104
local terms energy: -126.853330
where:
bonds (distance) C4'-P energy: -18.350
bonds (distance) P-C4' energy: -23.301
flat angles C4'-P-C4' energy: -24.593
flat angles P-C4'-P energy: -18.709
tors. eta vs tors. theta energy: -41.900
Dist. restrs. and SS energy: 0.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 338
Temperature: 1.350000
Total energy: -509.952149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.952149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.184043 (E_RNA)
where:
Base-Base interactions energy: -368.187
where: short stacking energy: -145.225
Base-Backbone interact. energy: -0.020
local terms energy: -141.976933
where:
bonds (distance) C4'-P energy: -24.202
bonds (distance) P-C4' energy: -26.034
flat angles C4'-P-C4' energy: -28.589
flat angles P-C4'-P energy: -17.797
tors. eta vs tors. theta energy: -45.355
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: 1, replica: 2
=====================================
Write number: 339
Temperature: 0.900000
Total energy: -569.390934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.390934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.501868 (E_RNA)
where:
Base-Base interactions energy: -404.458
where: short stacking energy: -160.256
Base-Backbone interact. energy: -0.001
local terms energy: -165.042087
where:
bonds (distance) C4'-P energy: -25.025
bonds (distance) P-C4' energy: -30.086
flat angles C4'-P-C4' energy: -35.276
flat angles P-C4'-P energy: -25.316
tors. eta vs tors. theta energy: -49.340
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 339
Temperature: 0.950000
Total energy: -561.865237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.865237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.078438 (E_RNA)
where:
Base-Base interactions energy: -401.253
where: short stacking energy: -159.199
Base-Backbone interact. energy: -0.281
local terms energy: -160.544803
where:
bonds (distance) C4'-P energy: -24.148
bonds (distance) P-C4' energy: -29.035
flat angles C4'-P-C4' energy: -35.543
flat angles P-C4'-P energy: -22.851
tors. eta vs tors. theta energy: -48.968
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 339
Temperature: 1.000000
Total energy: -538.023547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.023547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.025806 (E_RNA)
where:
Base-Base interactions energy: -391.249
where: short stacking energy: -149.436
Base-Backbone interact. energy: -0.003
local terms energy: -146.795928
where:
bonds (distance) C4'-P energy: -21.875
bonds (distance) P-C4' energy: -22.610
flat angles C4'-P-C4' energy: -32.154
flat angles P-C4'-P energy: -24.395
tors. eta vs tors. theta energy: -45.761
Dist. restrs. and SS energy: 0.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 339
Temperature: 1.050000
Total energy: -548.474865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.474865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.672991 (E_RNA)
where:
Base-Base interactions energy: -391.127
where: short stacking energy: -157.512
Base-Backbone interact. energy: -0.003
local terms energy: -157.543615
where:
bonds (distance) C4'-P energy: -22.285
bonds (distance) P-C4' energy: -24.433
flat angles C4'-P-C4' energy: -34.481
flat angles P-C4'-P energy: -26.290
tors. eta vs tors. theta energy: -50.054
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: 5, replica: 4
=====================================
Write number: 339
Temperature: 1.100000
Total energy: -531.917611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.917611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.025957 (E_RNA)
where:
Base-Base interactions energy: -379.032
where: short stacking energy: -144.596
Base-Backbone interact. energy: -0.002
local terms energy: -153.629604
where:
bonds (distance) C4'-P energy: -28.932
bonds (distance) P-C4' energy: -25.443
flat angles C4'-P-C4' energy: -29.875
flat angles P-C4'-P energy: -20.073
tors. eta vs tors. theta energy: -49.306
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 339
Temperature: 1.150000
Total energy: -528.302310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.302310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.850383 (E_RNA)
where:
Base-Base interactions energy: -369.236
where: short stacking energy: -142.572
Base-Backbone interact. energy: -0.128
local terms energy: -160.200501
where:
bonds (distance) C4'-P energy: -27.419
bonds (distance) P-C4' energy: -30.794
flat angles C4'-P-C4' energy: -31.108
flat angles P-C4'-P energy: -20.506
tors. eta vs tors. theta energy: -50.374
Dist. restrs. and SS energy: 0.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 339
Temperature: 1.200000
Total energy: -524.808456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.808456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.902310 (E_RNA)
where:
Base-Base interactions energy: -381.560
where: short stacking energy: -150.511
Base-Backbone interact. energy: -0.051
local terms energy: -143.291331
where:
bonds (distance) C4'-P energy: -25.238
bonds (distance) P-C4' energy: -26.881
flat angles C4'-P-C4' energy: -28.669
flat angles P-C4'-P energy: -14.825
tors. eta vs tors. theta energy: -47.679
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 339
Temperature: 1.250000
Total energy: -492.209887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.209887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.558207 (E_RNA)
where:
Base-Base interactions energy: -362.919
where: short stacking energy: -136.816
Base-Backbone interact. energy: -0.013
local terms energy: -129.627071
where:
bonds (distance) C4'-P energy: -13.476
bonds (distance) P-C4' energy: -31.003
flat angles C4'-P-C4' energy: -24.090
flat angles P-C4'-P energy: -19.366
tors. eta vs tors. theta energy: -41.693
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 339
Temperature: 1.300000
Total energy: -485.302553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.302553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.782349 (E_RNA)
where:
Base-Base interactions energy: -349.184
where: short stacking energy: -142.237
Base-Backbone interact. energy: -0.592
local terms energy: -136.081815
where:
bonds (distance) C4'-P energy: -19.225
bonds (distance) P-C4' energy: -26.049
flat angles C4'-P-C4' energy: -25.620
flat angles P-C4'-P energy: -18.943
tors. eta vs tors. theta energy: -46.245
Dist. restrs. and SS energy: 0.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 339
Temperature: 1.350000
Total energy: -490.681470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.681470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.640718 (E_RNA)
where:
Base-Base interactions energy: -352.033
where: short stacking energy: -136.782
Base-Backbone interact. energy: -0.096
local terms energy: -140.811952
where:
bonds (distance) C4'-P energy: -30.723
bonds (distance) P-C4' energy: -17.806
flat angles C4'-P-C4' energy: -27.065
flat angles P-C4'-P energy: -20.387
tors. eta vs tors. theta energy: -44.831
Dist. restrs. and SS energy: 0.959 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.300 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 340
Temperature: 0.900000
Total energy: -573.739596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.739596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.774346 (E_RNA)
where:
Base-Base interactions energy: -414.335
where: short stacking energy: -165.368
Base-Backbone interact. energy: -0.001
local terms energy: -159.749930
where:
bonds (distance) C4'-P energy: -26.132
bonds (distance) P-C4' energy: -25.676
flat angles C4'-P-C4' energy: -34.780
flat angles P-C4'-P energy: -21.627
tors. eta vs tors. theta energy: -51.535
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 340
Temperature: 0.950000
Total energy: -558.188435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.188435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.463862 (E_RNA)
where:
Base-Base interactions energy: -403.988
where: short stacking energy: -157.605
Base-Backbone interact. energy: -0.010
local terms energy: -154.465726
where:
bonds (distance) C4'-P energy: -27.454
bonds (distance) P-C4' energy: -21.692
flat angles C4'-P-C4' energy: -33.765
flat angles P-C4'-P energy: -22.155
tors. eta vs tors. theta energy: -49.400
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 340
Temperature: 1.000000
Total energy: -535.726635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.726635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.944086 (E_RNA)
where:
Base-Base interactions energy: -383.972
where: short stacking energy: -152.248
Base-Backbone interact. energy: -0.030
local terms energy: -151.942545
where:
bonds (distance) C4'-P energy: -17.275
bonds (distance) P-C4' energy: -31.485
flat angles C4'-P-C4' energy: -33.643
flat angles P-C4'-P energy: -23.204
tors. eta vs tors. theta energy: -46.336
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 340
Temperature: 1.050000
Total energy: -542.173999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.173999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.513038 (E_RNA)
where:
Base-Base interactions energy: -380.067
where: short stacking energy: -150.024
Base-Backbone interact. energy: -0.291
local terms energy: -162.155582
where:
bonds (distance) C4'-P energy: -24.830
bonds (distance) P-C4' energy: -31.766
flat angles C4'-P-C4' energy: -32.338
flat angles P-C4'-P energy: -24.132
tors. eta vs tors. theta energy: -49.089
Dist. restrs. and SS energy: 0.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 340
Temperature: 1.100000
Total energy: -527.611732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.611732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.821675 (E_RNA)
where:
Base-Base interactions energy: -383.034
where: short stacking energy: -148.254
Base-Backbone interact. energy: -0.031
local terms energy: -144.756627
where:
bonds (distance) C4'-P energy: -28.658
bonds (distance) P-C4' energy: -23.721
flat angles C4'-P-C4' energy: -25.976
flat angles P-C4'-P energy: -21.396
tors. eta vs tors. theta energy: -45.006
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 340
Temperature: 1.150000
Total energy: -518.902406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.902406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.042311 (E_RNA)
where:
Base-Base interactions energy: -369.534
where: short stacking energy: -140.039
Base-Backbone interact. energy: -0.205
local terms energy: -149.303848
where:
bonds (distance) C4'-P energy: -20.313
bonds (distance) P-C4' energy: -30.914
flat angles C4'-P-C4' energy: -30.797
flat angles P-C4'-P energy: -21.665
tors. eta vs tors. theta energy: -45.614
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: 7, replica: 10
=====================================
Write number: 340
Temperature: 1.200000
Total energy: -531.796489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.796489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.741563 (E_RNA)
where:
Base-Base interactions energy: -386.610
where: short stacking energy: -152.946
Base-Backbone interact. energy: -0.007
local terms energy: -146.124692
where:
bonds (distance) C4'-P energy: -22.559
bonds (distance) P-C4' energy: -29.478
flat angles C4'-P-C4' energy: -31.764
flat angles P-C4'-P energy: -15.118
tors. eta vs tors. theta energy: -47.205
Dist. restrs. and SS energy: 0.945 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 340
Temperature: 1.250000
Total energy: -504.359842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.359842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.947810 (E_RNA)
where:
Base-Base interactions energy: -360.848
where: short stacking energy: -146.396
Base-Backbone interact. energy: -0.020
local terms energy: -144.080583
where:
bonds (distance) C4'-P energy: -23.433
bonds (distance) P-C4' energy: -25.238
flat angles C4'-P-C4' energy: -31.401
flat angles P-C4'-P energy: -17.023
tors. eta vs tors. theta energy: -46.985
Dist. restrs. and SS energy: 0.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 340
Temperature: 1.300000
Total energy: -504.142356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.142356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.229759 (E_RNA)
where:
Base-Base interactions energy: -364.701
where: short stacking energy: -136.285
Base-Backbone interact. energy: 2.372
local terms energy: -141.900705
where:
bonds (distance) C4'-P energy: -25.323
bonds (distance) P-C4' energy: -20.015
flat angles C4'-P-C4' energy: -31.702
flat angles P-C4'-P energy: -21.170
tors. eta vs tors. theta energy: -43.690
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: 10, replica: 9
=====================================
Write number: 340
Temperature: 1.350000
Total energy: -489.521843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.521843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.140328 (E_RNA)
where:
Base-Base interactions energy: -357.304
where: short stacking energy: -137.818
Base-Backbone interact. energy: -0.001
local terms energy: -132.835148
where:
bonds (distance) C4'-P energy: -21.806
bonds (distance) P-C4' energy: -19.938
flat angles C4'-P-C4' energy: -30.059
flat angles P-C4'-P energy: -21.261
tors. eta vs tors. theta energy: -39.771
Dist. restrs. and SS energy: 0.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 341
Temperature: 0.900000
Total energy: -567.193466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.193466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.327497 (E_RNA)
where:
Base-Base interactions energy: -406.724
where: short stacking energy: -159.954
Base-Backbone interact. energy: -0.003
local terms energy: -160.862422
where:
bonds (distance) C4'-P energy: -28.756
bonds (distance) P-C4' energy: -28.479
flat angles C4'-P-C4' energy: -31.600
flat angles P-C4'-P energy: -21.279
tors. eta vs tors. theta energy: -50.749
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 341
Temperature: 0.950000
Total energy: -546.088505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.088505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.350229 (E_RNA)
where:
Base-Base interactions energy: -391.415
where: short stacking energy: -153.672
Base-Backbone interact. energy: 0.515
local terms energy: -155.450101
where:
bonds (distance) C4'-P energy: -23.859
bonds (distance) P-C4' energy: -30.174
flat angles C4'-P-C4' energy: -32.139
flat angles P-C4'-P energy: -23.037
tors. eta vs tors. theta energy: -46.241
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 341
Temperature: 1.000000
Total energy: -549.343223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.343223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.599238 (E_RNA)
where:
Base-Base interactions energy: -383.907
where: short stacking energy: -146.102
Base-Backbone interact. energy: -0.007
local terms energy: -165.684969
where:
bonds (distance) C4'-P energy: -32.636
bonds (distance) P-C4' energy: -29.364
flat angles C4'-P-C4' energy: -32.441
flat angles P-C4'-P energy: -23.715
tors. eta vs tors. theta energy: -47.528
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 341
Temperature: 1.050000
Total energy: -540.007982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.007982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.251765 (E_RNA)
where:
Base-Base interactions energy: -393.719
where: short stacking energy: -153.838
Base-Backbone interact. energy: -0.002
local terms energy: -146.530798
where:
bonds (distance) C4'-P energy: -21.735
bonds (distance) P-C4' energy: -27.007
flat angles C4'-P-C4' energy: -31.841
flat angles P-C4'-P energy: -20.173
tors. eta vs tors. theta energy: -45.775
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 341
Temperature: 1.100000
Total energy: -528.642063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.642063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.881829 (E_RNA)
where:
Base-Base interactions energy: -384.410
where: short stacking energy: -147.631
Base-Backbone interact. energy: -0.161
local terms energy: -146.075240
where:
bonds (distance) C4'-P energy: -26.110
bonds (distance) P-C4' energy: -23.494
flat angles C4'-P-C4' energy: -24.554
flat angles P-C4'-P energy: -25.157
tors. eta vs tors. theta energy: -46.760
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.764 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 341
Temperature: 1.150000
Total energy: -529.542636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.542636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.726385 (E_RNA)
where:
Base-Base interactions energy: -381.128
where: short stacking energy: -150.232
Base-Backbone interact. energy: -0.001
local terms energy: -148.597356
where:
bonds (distance) C4'-P energy: -26.664
bonds (distance) P-C4' energy: -23.367
flat angles C4'-P-C4' energy: -31.369
flat angles P-C4'-P energy: -20.548
tors. eta vs tors. theta energy: -46.649
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: 7, replica: 6
=====================================
Write number: 341
Temperature: 1.200000
Total energy: -513.344300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.344300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.780237 (E_RNA)
where:
Base-Base interactions energy: -366.495
where: short stacking energy: -143.776
Base-Backbone interact. energy: -0.058
local terms energy: -147.280948
where:
bonds (distance) C4'-P energy: -24.662
bonds (distance) P-C4' energy: -24.275
flat angles C4'-P-C4' energy: -29.623
flat angles P-C4'-P energy: -21.492
tors. eta vs tors. theta energy: -47.229
Dist. restrs. and SS energy: 0.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 341
Temperature: 1.250000
Total energy: -515.543475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.543475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.621817 (E_RNA)
where:
Base-Base interactions energy: -380.866
where: short stacking energy: -149.822
Base-Backbone interact. energy: -0.003
local terms energy: -134.752685
where:
bonds (distance) C4'-P energy: -19.366
bonds (distance) P-C4' energy: -18.604
flat angles C4'-P-C4' energy: -26.720
flat angles P-C4'-P energy: -22.359
tors. eta vs tors. theta energy: -47.704
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 341
Temperature: 1.300000
Total energy: -507.472888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.472888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.015980 (E_RNA)
where:
Base-Base interactions energy: -367.185
where: short stacking energy: -136.070
Base-Backbone interact. energy: -0.124
local terms energy: -140.706419
where:
bonds (distance) C4'-P energy: -27.493
bonds (distance) P-C4' energy: -22.818
flat angles C4'-P-C4' energy: -22.772
flat angles P-C4'-P energy: -25.715
tors. eta vs tors. theta energy: -41.909
Dist. restrs. and SS energy: 0.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 341
Temperature: 1.350000
Total energy: -481.618031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.618031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.955458 (E_RNA)
where:
Base-Base interactions energy: -358.126
where: short stacking energy: -138.506
Base-Backbone interact. energy: -0.008
local terms energy: -123.821495
where:
bonds (distance) C4'-P energy: -21.891
bonds (distance) P-C4' energy: -24.263
flat angles C4'-P-C4' energy: -21.647
flat angles P-C4'-P energy: -15.092
tors. eta vs tors. theta energy: -40.927
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 342
Temperature: 0.900000
Total energy: -563.213699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.213699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.328291 (E_RNA)
where:
Base-Base interactions energy: -399.436
where: short stacking energy: -159.056
Base-Backbone interact. energy: -0.344
local terms energy: -163.548615
where:
bonds (distance) C4'-P energy: -25.925
bonds (distance) P-C4' energy: -31.822
flat angles C4'-P-C4' energy: -31.553
flat angles P-C4'-P energy: -25.637
tors. eta vs tors. theta energy: -48.611
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 342
Temperature: 0.950000
Total energy: -548.529418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.529418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.779943 (E_RNA)
where:
Base-Base interactions energy: -383.511
where: short stacking energy: -146.773
Base-Backbone interact. energy: -0.003
local terms energy: -165.266113
where:
bonds (distance) C4'-P energy: -28.511
bonds (distance) P-C4' energy: -28.012
flat angles C4'-P-C4' energy: -33.801
flat angles P-C4'-P energy: -27.056
tors. eta vs tors. theta energy: -47.885
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 342
Temperature: 1.000000
Total energy: -553.474394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.474394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.730604 (E_RNA)
where:
Base-Base interactions energy: -401.765
where: short stacking energy: -159.761
Base-Backbone interact. energy: -0.001
local terms energy: -151.964474
where:
bonds (distance) C4'-P energy: -31.024
bonds (distance) P-C4' energy: -18.478
flat angles C4'-P-C4' energy: -29.419
flat angles P-C4'-P energy: -23.289
tors. eta vs tors. theta energy: -49.754
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 342
Temperature: 1.050000
Total energy: -541.751430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.751430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.999182 (E_RNA)
where:
Base-Base interactions energy: -385.271
where: short stacking energy: -151.942
Base-Backbone interact. energy: -0.001
local terms energy: -156.726973
where:
bonds (distance) C4'-P energy: -23.629
bonds (distance) P-C4' energy: -28.847
flat angles C4'-P-C4' energy: -31.445
flat angles P-C4'-P energy: -25.100
tors. eta vs tors. theta energy: -47.707
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 342
Temperature: 1.100000
Total energy: -534.386207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.386207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.526279 (E_RNA)
where:
Base-Base interactions energy: -389.077
where: short stacking energy: -153.292
Base-Backbone interact. energy: -0.001
local terms energy: -145.591644
where:
bonds (distance) C4'-P energy: -32.212
bonds (distance) P-C4' energy: -17.497
flat angles C4'-P-C4' energy: -32.231
flat angles P-C4'-P energy: -20.526
tors. eta vs tors. theta energy: -43.126
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 342
Temperature: 1.150000
Total energy: -521.896372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.896372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.784532 (E_RNA)
where:
Base-Base interactions energy: -379.723
where: short stacking energy: -148.779
Base-Backbone interact. energy: -0.007
local terms energy: -143.055074
where:
bonds (distance) C4'-P energy: -21.014
bonds (distance) P-C4' energy: -27.068
flat angles C4'-P-C4' energy: -28.927
flat angles P-C4'-P energy: -18.569
tors. eta vs tors. theta energy: -47.477
Dist. restrs. and SS energy: 0.888 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 342
Temperature: 1.200000
Total energy: -518.363490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.363490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.083100 (E_RNA)
where:
Base-Base interactions energy: -369.747
where: short stacking energy: -141.597
Base-Backbone interact. energy: -0.002
local terms energy: -149.605170
where:
bonds (distance) C4'-P energy: -26.965
bonds (distance) P-C4' energy: -17.772
flat angles C4'-P-C4' energy: -33.180
flat angles P-C4'-P energy: -25.220
tors. eta vs tors. theta energy: -46.468
Dist. restrs. and SS energy: 0.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 342
Temperature: 1.250000
Total energy: -511.328197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.328197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.529039 (E_RNA)
where:
Base-Base interactions energy: -369.441
where: short stacking energy: -139.650
Base-Backbone interact. energy: -0.006
local terms energy: -142.081641
where:
bonds (distance) C4'-P energy: -22.703
bonds (distance) P-C4' energy: -29.817
flat angles C4'-P-C4' energy: -28.028
flat angles P-C4'-P energy: -17.463
tors. eta vs tors. theta energy: -44.071
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 342
Temperature: 1.300000
Total energy: -476.765580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.765580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.269815 (E_RNA)
where:
Base-Base interactions energy: -349.713
where: short stacking energy: -131.166
Base-Backbone interact. energy: -0.264
local terms energy: -127.292840
where:
bonds (distance) C4'-P energy: -16.050
bonds (distance) P-C4' energy: -28.082
flat angles C4'-P-C4' energy: -21.970
flat angles P-C4'-P energy: -19.514
tors. eta vs tors. theta energy: -41.676
Dist. restrs. and SS energy: 0.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 342
Temperature: 1.350000
Total energy: -490.044788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.044788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.428856 (E_RNA)
where:
Base-Base interactions energy: -361.896
where: short stacking energy: -137.830
Base-Backbone interact. energy: -0.064
local terms energy: -129.066772
where:
bonds (distance) C4'-P energy: -17.634
bonds (distance) P-C4' energy: -20.290
flat angles C4'-P-C4' energy: -26.427
flat angles P-C4'-P energy: -23.905
tors. eta vs tors. theta energy: -40.810
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 343
Temperature: 0.900000
Total energy: -566.251628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.251628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.629218 (E_RNA)
where:
Base-Base interactions energy: -401.663
where: short stacking energy: -161.219
Base-Backbone interact. energy: -0.145
local terms energy: -166.712300
where:
bonds (distance) C4'-P energy: -31.111
bonds (distance) P-C4' energy: -29.113
flat angles C4'-P-C4' energy: -33.803
flat angles P-C4'-P energy: -22.731
tors. eta vs tors. theta energy: -49.953
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.891 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 343
Temperature: 0.950000
Total energy: -550.952707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.952707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.288103 (E_RNA)
where:
Base-Base interactions energy: -391.835
where: short stacking energy: -154.726
Base-Backbone interact. energy: -0.059
local terms energy: -159.393892
where:
bonds (distance) C4'-P energy: -25.630
bonds (distance) P-C4' energy: -29.427
flat angles C4'-P-C4' energy: -36.048
flat angles P-C4'-P energy: -22.198
tors. eta vs tors. theta energy: -46.091
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 343
Temperature: 1.000000
Total energy: -552.062288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.062288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.343219 (E_RNA)
where:
Base-Base interactions energy: -393.775
where: short stacking energy: -157.945
Base-Backbone interact. energy: -0.004
local terms energy: -158.564076
where:
bonds (distance) C4'-P energy: -24.726
bonds (distance) P-C4' energy: -29.456
flat angles C4'-P-C4' energy: -34.104
flat angles P-C4'-P energy: -20.599
tors. eta vs tors. theta energy: -49.679
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: 7
=====================================
Write number: 343
Temperature: 1.050000
Total energy: -548.919616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.919616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.010090 (E_RNA)
where:
Base-Base interactions energy: -390.733
where: short stacking energy: -151.459
Base-Backbone interact. energy: -0.123
local terms energy: -158.154446
where:
bonds (distance) C4'-P energy: -28.484
bonds (distance) P-C4' energy: -25.547
flat angles C4'-P-C4' energy: -33.920
flat angles P-C4'-P energy: -23.957
tors. eta vs tors. theta energy: -46.246
Dist. restrs. and SS energy: 0.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 343
Temperature: 1.100000
Total energy: -532.484795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.484795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.244085 (E_RNA)
where:
Base-Base interactions energy: -381.577
where: short stacking energy: -151.184
Base-Backbone interact. energy: -0.438
local terms energy: -151.229664
where:
bonds (distance) C4'-P energy: -30.033
bonds (distance) P-C4' energy: -22.629
flat angles C4'-P-C4' energy: -26.224
flat angles P-C4'-P energy: -25.498
tors. eta vs tors. theta energy: -46.846
Dist. restrs. and SS energy: 0.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 343
Temperature: 1.150000
Total energy: -512.760753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.760753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.001086 (E_RNA)
where:
Base-Base interactions energy: -372.467
where: short stacking energy: -138.637
Base-Backbone interact. energy: -0.005
local terms energy: -140.529146
where:
bonds (distance) C4'-P energy: -24.148
bonds (distance) P-C4' energy: -27.679
flat angles C4'-P-C4' energy: -23.618
flat angles P-C4'-P energy: -19.192
tors. eta vs tors. theta energy: -45.892
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 343
Temperature: 1.200000
Total energy: -520.084232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.084232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.731632 (E_RNA)
where:
Base-Base interactions energy: -375.134
where: short stacking energy: -149.737
Base-Backbone interact. energy: -0.005
local terms energy: -145.592315
where:
bonds (distance) C4'-P energy: -24.205
bonds (distance) P-C4' energy: -23.343
flat angles C4'-P-C4' energy: -33.641
flat angles P-C4'-P energy: -16.455
tors. eta vs tors. theta energy: -47.948
Dist. restrs. and SS energy: 0.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 343
Temperature: 1.250000
Total energy: -516.005122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.005122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.411504 (E_RNA)
where:
Base-Base interactions energy: -365.388
where: short stacking energy: -141.795
Base-Backbone interact. energy: -0.006
local terms energy: -151.018418
where:
bonds (distance) C4'-P energy: -27.552
bonds (distance) P-C4' energy: -26.143
flat angles C4'-P-C4' energy: -28.407
flat angles P-C4'-P energy: -21.826
tors. eta vs tors. theta energy: -47.090
Dist. restrs. and SS energy: 0.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 343
Temperature: 1.300000
Total energy: -501.514126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.514126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.800546 (E_RNA)
where:
Base-Base interactions energy: -372.206
where: short stacking energy: -146.116
Base-Backbone interact. energy: -0.292
local terms energy: -129.303329
where:
bonds (distance) C4'-P energy: -26.517
bonds (distance) P-C4' energy: -14.388
flat angles C4'-P-C4' energy: -26.630
flat angles P-C4'-P energy: -20.524
tors. eta vs tors. theta energy: -41.244
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 343
Temperature: 1.350000
Total energy: -484.827131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.827131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.819086 (E_RNA)
where:
Base-Base interactions energy: -368.057
where: short stacking energy: -146.396
Base-Backbone interact. energy: -0.099
local terms energy: -117.723946
where:
bonds (distance) C4'-P energy: -7.068
bonds (distance) P-C4' energy: -23.288
flat angles C4'-P-C4' energy: -27.962
flat angles P-C4'-P energy: -17.778
tors. eta vs tors. theta energy: -41.628
Dist. restrs. and SS energy: 0.992 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 344
Temperature: 0.900000
Total energy: -570.861754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.861754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.018814 (E_RNA)
where:
Base-Base interactions energy: -404.775
where: short stacking energy: -164.991
Base-Backbone interact. energy: -0.001
local terms energy: -166.490520
where:
bonds (distance) C4'-P energy: -27.356
bonds (distance) P-C4' energy: -29.656
flat angles C4'-P-C4' energy: -35.413
flat angles P-C4'-P energy: -24.614
tors. eta vs tors. theta energy: -49.451
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 344
Temperature: 0.950000
Total energy: -561.862630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.862630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.084675 (E_RNA)
where:
Base-Base interactions energy: -391.455
where: short stacking energy: -156.670
Base-Backbone interact. energy: -0.003
local terms energy: -170.626850
where:
bonds (distance) C4'-P energy: -28.847
bonds (distance) P-C4' energy: -33.858
flat angles C4'-P-C4' energy: -33.916
flat angles P-C4'-P energy: -22.291
tors. eta vs tors. theta energy: -51.714
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: 7
=====================================
Write number: 344
Temperature: 1.000000
Total energy: -545.930910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.930910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.156167 (E_RNA)
where:
Base-Base interactions energy: -382.594
where: short stacking energy: -150.829
Base-Backbone interact. energy: -0.008
local terms energy: -163.554416
where:
bonds (distance) C4'-P energy: -25.932
bonds (distance) P-C4' energy: -27.994
flat angles C4'-P-C4' energy: -31.635
flat angles P-C4'-P energy: -26.497
tors. eta vs tors. theta energy: -51.496
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 344
Temperature: 1.050000
Total energy: -541.524681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.524681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.596446 (E_RNA)
where:
Base-Base interactions energy: -388.837
where: short stacking energy: -150.265
Base-Backbone interact. energy: -0.045
local terms energy: -152.714112
where:
bonds (distance) C4'-P energy: -24.566
bonds (distance) P-C4' energy: -26.294
flat angles C4'-P-C4' energy: -30.934
flat angles P-C4'-P energy: -24.381
tors. eta vs tors. theta energy: -46.539
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 344
Temperature: 1.100000
Total energy: -524.143227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.143227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.403239 (E_RNA)
where:
Base-Base interactions energy: -366.461
where: short stacking energy: -144.238
Base-Backbone interact. energy: -0.005
local terms energy: -157.936947
where:
bonds (distance) C4'-P energy: -31.343
bonds (distance) P-C4' energy: -28.371
flat angles C4'-P-C4' energy: -27.514
flat angles P-C4'-P energy: -26.059
tors. eta vs tors. theta energy: -44.651
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 344
Temperature: 1.150000
Total energy: -532.530618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.530618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.124008 (E_RNA)
where:
Base-Base interactions energy: -378.921
where: short stacking energy: -149.791
Base-Backbone interact. energy: -0.007
local terms energy: -154.195655
where:
bonds (distance) C4'-P energy: -29.638
bonds (distance) P-C4' energy: -23.110
flat angles C4'-P-C4' energy: -32.693
flat angles P-C4'-P energy: -21.753
tors. eta vs tors. theta energy: -47.002
Dist. restrs. and SS energy: 0.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 344
Temperature: 1.200000
Total energy: -522.654925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.654925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.087551 (E_RNA)
where:
Base-Base interactions energy: -377.268
where: short stacking energy: -148.316
Base-Backbone interact. energy: -0.003
local terms energy: -145.816596
where:
bonds (distance) C4'-P energy: -27.378
bonds (distance) P-C4' energy: -17.857
flat angles C4'-P-C4' energy: -30.254
flat angles P-C4'-P energy: -22.844
tors. eta vs tors. theta energy: -47.484
Dist. restrs. and SS energy: 0.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 344
Temperature: 1.250000
Total energy: -507.032113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.032113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.647801 (E_RNA)
where:
Base-Base interactions energy: -368.606
where: short stacking energy: -148.661
Base-Backbone interact. energy: -0.581
local terms energy: -138.461270
where:
bonds (distance) C4'-P energy: -18.393
bonds (distance) P-C4' energy: -21.182
flat angles C4'-P-C4' energy: -32.463
flat angles P-C4'-P energy: -20.907
tors. eta vs tors. theta energy: -45.516
Dist. restrs. and SS energy: 0.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 344
Temperature: 1.300000
Total energy: -513.211885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.211885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.331435 (E_RNA)
where:
Base-Base interactions energy: -373.816
where: short stacking energy: -139.169
Base-Backbone interact. energy: -0.023
local terms energy: -139.491743
where:
bonds (distance) C4'-P energy: -13.092
bonds (distance) P-C4' energy: -26.265
flat angles C4'-P-C4' energy: -32.426
flat angles P-C4'-P energy: -22.073
tors. eta vs tors. theta energy: -45.636
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 344
Temperature: 1.350000
Total energy: -479.125215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.125215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.404076 (E_RNA)
where:
Base-Base interactions energy: -346.486
where: short stacking energy: -130.527
Base-Backbone interact. energy: -0.014
local terms energy: -134.100041
where:
bonds (distance) C4'-P energy: -26.316
bonds (distance) P-C4' energy: -24.667
flat angles C4'-P-C4' energy: -24.505
flat angles P-C4'-P energy: -18.329
tors. eta vs tors. theta energy: -40.282
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.196 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 345
Temperature: 0.900000
Total energy: -567.737002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.737002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.890724 (E_RNA)
where:
Base-Base interactions energy: -402.482
where: short stacking energy: -158.087
Base-Backbone interact. energy: -0.607
local terms energy: -164.801796
where:
bonds (distance) C4'-P energy: -24.569
bonds (distance) P-C4' energy: -25.348
flat angles C4'-P-C4' energy: -34.254
flat angles P-C4'-P energy: -28.949
tors. eta vs tors. theta energy: -51.683
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 345
Temperature: 0.950000
Total energy: -552.597842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.597842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.954437 (E_RNA)
where:
Base-Base interactions energy: -391.321
where: short stacking energy: -153.546
Base-Backbone interact. energy: 0.220
local terms energy: -161.854204
where:
bonds (distance) C4'-P energy: -30.049
bonds (distance) P-C4' energy: -28.754
flat angles C4'-P-C4' energy: -32.000
flat angles P-C4'-P energy: -23.648
tors. eta vs tors. theta energy: -47.404
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 345
Temperature: 1.000000
Total energy: -542.665733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.665733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.782552 (E_RNA)
where:
Base-Base interactions energy: -385.912
where: short stacking energy: -146.339
Base-Backbone interact. energy: -0.006
local terms energy: -156.864570
where:
bonds (distance) C4'-P energy: -27.380
bonds (distance) P-C4' energy: -29.600
flat angles C4'-P-C4' energy: -31.234
flat angles P-C4'-P energy: -24.776
tors. eta vs tors. theta energy: -43.874
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 345
Temperature: 1.050000
Total energy: -551.202953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.202953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.279492 (E_RNA)
where:
Base-Base interactions energy: -390.961
where: short stacking energy: -154.062
Base-Backbone interact. energy: -0.023
local terms energy: -160.294907
where:
bonds (distance) C4'-P energy: -28.353
bonds (distance) P-C4' energy: -28.228
flat angles C4'-P-C4' energy: -31.903
flat angles P-C4'-P energy: -24.260
tors. eta vs tors. theta energy: -47.550
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: 5, replica: 10
=====================================
Write number: 345
Temperature: 1.100000
Total energy: -531.342648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.342648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.582557 (E_RNA)
where:
Base-Base interactions energy: -375.311
where: short stacking energy: -141.015
Base-Backbone interact. energy: -0.054
local terms energy: -156.217982
where:
bonds (distance) C4'-P energy: -25.618
bonds (distance) P-C4' energy: -31.259
flat angles C4'-P-C4' energy: -31.061
flat angles P-C4'-P energy: -22.700
tors. eta vs tors. theta energy: -45.580
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 345
Temperature: 1.150000
Total energy: -524.681832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.681832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.094451 (E_RNA)
where:
Base-Base interactions energy: -381.141
where: short stacking energy: -153.404
Base-Backbone interact. energy: -0.002
local terms energy: -143.951813
where:
bonds (distance) C4'-P energy: -20.521
bonds (distance) P-C4' energy: -26.995
flat angles C4'-P-C4' energy: -28.775
flat angles P-C4'-P energy: -20.983
tors. eta vs tors. theta energy: -46.677
Dist. restrs. and SS energy: 0.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 345
Temperature: 1.200000
Total energy: -500.349516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.349516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.834034 (E_RNA)
where:
Base-Base interactions energy: -376.365
where: short stacking energy: -150.391
Base-Backbone interact. energy: -0.311
local terms energy: -124.158443
where:
bonds (distance) C4'-P energy: -16.620
bonds (distance) P-C4' energy: -16.894
flat angles C4'-P-C4' energy: -29.256
flat angles P-C4'-P energy: -15.986
tors. eta vs tors. theta energy: -45.403
Dist. restrs. and SS energy: 0.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 345
Temperature: 1.250000
Total energy: -506.666899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.666899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.036993 (E_RNA)
where:
Base-Base interactions energy: -365.253
where: short stacking energy: -144.843
Base-Backbone interact. energy: -0.063
local terms energy: -141.721524
where:
bonds (distance) C4'-P energy: -26.257
bonds (distance) P-C4' energy: -21.704
flat angles C4'-P-C4' energy: -30.900
flat angles P-C4'-P energy: -17.832
tors. eta vs tors. theta energy: -45.029
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 345
Temperature: 1.300000
Total energy: -499.707727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.707727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.039031 (E_RNA)
where:
Base-Base interactions energy: -362.222
where: short stacking energy: -142.482
Base-Backbone interact. energy: -0.246
local terms energy: -137.570916
where:
bonds (distance) C4'-P energy: -24.154
bonds (distance) P-C4' energy: -20.757
flat angles C4'-P-C4' energy: -28.921
flat angles P-C4'-P energy: -20.222
tors. eta vs tors. theta energy: -43.517
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: 9
=====================================
Write number: 345
Temperature: 1.350000
Total energy: -483.621258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.621258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.740382 (E_RNA)
where:
Base-Base interactions energy: -353.155
where: short stacking energy: -140.960
Base-Backbone interact. energy: -0.025
local terms energy: -131.560010
where:
bonds (distance) C4'-P energy: -17.178
bonds (distance) P-C4' energy: -25.701
flat angles C4'-P-C4' energy: -28.324
flat angles P-C4'-P energy: -17.314
tors. eta vs tors. theta energy: -43.043
Dist. restrs. and SS energy: 1.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 346
Temperature: 0.900000
Total energy: -572.432667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.432667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.652841 (E_RNA)
where:
Base-Base interactions energy: -404.441
where: short stacking energy: -154.394
Base-Backbone interact. energy: -0.002
local terms energy: -168.209694
where:
bonds (distance) C4'-P energy: -25.168
bonds (distance) P-C4' energy: -27.845
flat angles C4'-P-C4' energy: -35.863
flat angles P-C4'-P energy: -26.430
tors. eta vs tors. theta energy: -52.904
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 346
Temperature: 0.950000
Total energy: -566.971190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.971190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.064843 (E_RNA)
where:
Base-Base interactions energy: -402.504
where: short stacking energy: -156.770
Base-Backbone interact. energy: -0.001
local terms energy: -164.617863
where:
bonds (distance) C4'-P energy: -29.671
bonds (distance) P-C4' energy: -31.093
flat angles C4'-P-C4' energy: -32.354
flat angles P-C4'-P energy: -22.854
tors. eta vs tors. theta energy: -48.646
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 346
Temperature: 1.000000
Total energy: -556.210273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.210273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.307410 (E_RNA)
where:
Base-Base interactions energy: -402.515
where: short stacking energy: -159.597
Base-Backbone interact. energy: -0.002
local terms energy: -153.790538
where:
bonds (distance) C4'-P energy: -17.957
bonds (distance) P-C4' energy: -27.962
flat angles C4'-P-C4' energy: -31.192
flat angles P-C4'-P energy: -27.377
tors. eta vs tors. theta energy: -49.303
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 346
Temperature: 1.050000
Total energy: -542.550430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.550430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.942673 (E_RNA)
where:
Base-Base interactions energy: -391.155
where: short stacking energy: -154.714
Base-Backbone interact. energy: -0.000
local terms energy: -151.787214
where:
bonds (distance) C4'-P energy: -22.116
bonds (distance) P-C4' energy: -30.301
flat angles C4'-P-C4' energy: -31.368
flat angles P-C4'-P energy: -21.610
tors. eta vs tors. theta energy: -46.392
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 346
Temperature: 1.100000
Total energy: -538.237280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.237280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.010231 (E_RNA)
where:
Base-Base interactions energy: -382.168
where: short stacking energy: -146.473
Base-Backbone interact. energy: -0.001
local terms energy: -156.841104
where:
bonds (distance) C4'-P energy: -26.538
bonds (distance) P-C4' energy: -28.856
flat angles C4'-P-C4' energy: -31.984
flat angles P-C4'-P energy: -21.879
tors. eta vs tors. theta energy: -47.585
Dist. restrs. and SS energy: 0.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 346
Temperature: 1.150000
Total energy: -515.671109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.671109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.307721 (E_RNA)
where:
Base-Base interactions energy: -371.651
where: short stacking energy: -149.498
Base-Backbone interact. energy: -0.010
local terms energy: -144.646668
where:
bonds (distance) C4'-P energy: -25.980
bonds (distance) P-C4' energy: -23.654
flat angles C4'-P-C4' energy: -27.172
flat angles P-C4'-P energy: -22.826
tors. eta vs tors. theta energy: -45.015
Dist. restrs. and SS energy: 0.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 346
Temperature: 1.200000
Total energy: -525.735101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.735101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.305310 (E_RNA)
where:
Base-Base interactions energy: -375.179
where: short stacking energy: -143.477
Base-Backbone interact. energy: -0.022
local terms energy: -151.103966
where:
bonds (distance) C4'-P energy: -26.946
bonds (distance) P-C4' energy: -25.782
flat angles C4'-P-C4' energy: -27.931
flat angles P-C4'-P energy: -23.623
tors. eta vs tors. theta energy: -46.821
Dist. restrs. and SS energy: 0.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 346
Temperature: 1.250000
Total energy: -507.338382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.338382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.620717 (E_RNA)
where:
Base-Base interactions energy: -374.554
where: short stacking energy: -141.525
Base-Backbone interact. energy: 0.330
local terms energy: -134.237938
where:
bonds (distance) C4'-P energy: -27.926
bonds (distance) P-C4' energy: -22.635
flat angles C4'-P-C4' energy: -22.719
flat angles P-C4'-P energy: -16.196
tors. eta vs tors. theta energy: -44.762
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.842 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 346
Temperature: 1.300000
Total energy: -488.120471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.120471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.735278 (E_RNA)
where:
Base-Base interactions energy: -357.611
where: short stacking energy: -142.190
Base-Backbone interact. energy: -0.174
local terms energy: -130.950213
where:
bonds (distance) C4'-P energy: -19.466
bonds (distance) P-C4' energy: -22.870
flat angles C4'-P-C4' energy: -22.946
flat angles P-C4'-P energy: -22.164
tors. eta vs tors. theta energy: -43.504
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: 10, replica: 9
=====================================
Write number: 346
Temperature: 1.350000
Total energy: -471.772686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.772686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.090974 (E_RNA)
where:
Base-Base interactions energy: -343.041
where: short stacking energy: -133.170
Base-Backbone interact. energy: -0.004
local terms energy: -135.045766
where:
bonds (distance) C4'-P energy: -14.874
bonds (distance) P-C4' energy: -26.532
flat angles C4'-P-C4' energy: -31.071
flat angles P-C4'-P energy: -18.988
tors. eta vs tors. theta energy: -43.581
Dist. restrs. and SS energy: 6.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 347
Temperature: 0.900000
Total energy: -573.481943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.481943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.738801 (E_RNA)
where:
Base-Base interactions energy: -401.309
where: short stacking energy: -156.544
Base-Backbone interact. energy: -0.001
local terms energy: -172.429237
where:
bonds (distance) C4'-P energy: -29.369
bonds (distance) P-C4' energy: -32.720
flat angles C4'-P-C4' energy: -35.542
flat angles P-C4'-P energy: -28.753
tors. eta vs tors. theta energy: -46.046
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: 2
=====================================
Write number: 347
Temperature: 0.950000
Total energy: -556.814173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.814173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.909533 (E_RNA)
where:
Base-Base interactions energy: -403.215
where: short stacking energy: -153.305
Base-Backbone interact. energy: -0.054
local terms energy: -153.640567
where:
bonds (distance) C4'-P energy: -24.541
bonds (distance) P-C4' energy: -22.421
flat angles C4'-P-C4' energy: -34.585
flat angles P-C4'-P energy: -26.019
tors. eta vs tors. theta energy: -46.074
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 347
Temperature: 1.000000
Total energy: -547.331268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.331268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.490338 (E_RNA)
where:
Base-Base interactions energy: -387.202
where: short stacking energy: -149.772
Base-Backbone interact. energy: -0.000
local terms energy: -160.287857
where:
bonds (distance) C4'-P energy: -26.326
bonds (distance) P-C4' energy: -28.072
flat angles C4'-P-C4' energy: -32.382
flat angles P-C4'-P energy: -23.818
tors. eta vs tors. theta energy: -49.691
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 347
Temperature: 1.050000
Total energy: -547.158283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.158283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.423980 (E_RNA)
where:
Base-Base interactions energy: -394.986
where: short stacking energy: -160.089
Base-Backbone interact. energy: -0.003
local terms energy: -152.435611
where:
bonds (distance) C4'-P energy: -27.246
bonds (distance) P-C4' energy: -27.729
flat angles C4'-P-C4' energy: -29.333
flat angles P-C4'-P energy: -20.720
tors. eta vs tors. theta energy: -47.408
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 347
Temperature: 1.100000
Total energy: -533.454472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.454472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.514729 (E_RNA)
where:
Base-Base interactions energy: -381.114
where: short stacking energy: -150.444
Base-Backbone interact. energy: -0.005
local terms energy: -152.395780
where:
bonds (distance) C4'-P energy: -22.542
bonds (distance) P-C4' energy: -28.628
flat angles C4'-P-C4' energy: -33.068
flat angles P-C4'-P energy: -24.310
tors. eta vs tors. theta energy: -43.847
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: 8
=====================================
Write number: 347
Temperature: 1.150000
Total energy: -519.064398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.064398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.173965 (E_RNA)
where:
Base-Base interactions energy: -379.769
where: short stacking energy: -146.789
Base-Backbone interact. energy: -0.344
local terms energy: -139.061125
where:
bonds (distance) C4'-P energy: -24.489
bonds (distance) P-C4' energy: -27.430
flat angles C4'-P-C4' energy: -28.634
flat angles P-C4'-P energy: -17.129
tors. eta vs tors. theta energy: -41.380
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: 7, replica: 5
=====================================
Write number: 347
Temperature: 1.200000
Total energy: -511.533654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.533654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.969155 (E_RNA)
where:
Base-Base interactions energy: -376.503
where: short stacking energy: -143.674
Base-Backbone interact. energy: -0.660
local terms energy: -134.805831
where:
bonds (distance) C4'-P energy: -14.530
bonds (distance) P-C4' energy: -26.636
flat angles C4'-P-C4' energy: -28.695
flat angles P-C4'-P energy: -25.299
tors. eta vs tors. theta energy: -39.646
Dist. restrs. and SS energy: 0.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 347
Temperature: 1.250000
Total energy: -512.751866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.751866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.898186 (E_RNA)
where:
Base-Base interactions energy: -370.079
where: short stacking energy: -143.597
Base-Backbone interact. energy: 0.283
local terms energy: -143.102517
where:
bonds (distance) C4'-P energy: -24.153
bonds (distance) P-C4' energy: -23.938
flat angles C4'-P-C4' energy: -33.879
flat angles P-C4'-P energy: -16.847
tors. eta vs tors. theta energy: -44.285
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 347
Temperature: 1.300000
Total energy: -506.149733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.149733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.068939 (E_RNA)
where:
Base-Base interactions energy: -367.435
where: short stacking energy: -143.330
Base-Backbone interact. energy: -0.006
local terms energy: -139.627273
where:
bonds (distance) C4'-P energy: -22.785
bonds (distance) P-C4' energy: -23.402
flat angles C4'-P-C4' energy: -29.683
flat angles P-C4'-P energy: -20.278
tors. eta vs tors. theta energy: -43.478
Dist. restrs. and SS energy: 0.919 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 347
Temperature: 1.350000
Total energy: -476.990725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.990725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.104798 (E_RNA)
where:
Base-Base interactions energy: -339.241
where: short stacking energy: -131.326
Base-Backbone interact. energy: -0.030
local terms energy: -141.833768
where:
bonds (distance) C4'-P energy: -25.603
bonds (distance) P-C4' energy: -26.967
flat angles C4'-P-C4' energy: -29.453
flat angles P-C4'-P energy: -18.153
tors. eta vs tors. theta energy: -41.658
Dist. restrs. and SS energy: 4.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 348
Temperature: 0.900000
Total energy: -557.397159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.397159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.524692 (E_RNA)
where:
Base-Base interactions energy: -400.237
where: short stacking energy: -151.857
Base-Backbone interact. energy: -0.003
local terms energy: -157.285042
where:
bonds (distance) C4'-P energy: -26.314
bonds (distance) P-C4' energy: -31.492
flat angles C4'-P-C4' energy: -34.826
flat angles P-C4'-P energy: -18.172
tors. eta vs tors. theta energy: -46.481
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 348
Temperature: 0.950000
Total energy: -552.599223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.599223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.168589 (E_RNA)
where:
Base-Base interactions energy: -387.841
where: short stacking energy: -151.737
Base-Backbone interact. energy: -0.002
local terms energy: -165.325826
where:
bonds (distance) C4'-P energy: -27.282
bonds (distance) P-C4' energy: -29.769
flat angles C4'-P-C4' energy: -34.631
flat angles P-C4'-P energy: -26.928
tors. eta vs tors. theta energy: -46.715
Dist. restrs. and SS energy: 0.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 348
Temperature: 1.000000
Total energy: -545.044903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.044903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.357077 (E_RNA)
where:
Base-Base interactions energy: -387.236
where: short stacking energy: -149.719
Base-Backbone interact. energy: -0.123
local terms energy: -157.998189
where:
bonds (distance) C4'-P energy: -26.932
bonds (distance) P-C4' energy: -26.715
flat angles C4'-P-C4' energy: -30.674
flat angles P-C4'-P energy: -24.809
tors. eta vs tors. theta energy: -48.869
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 348
Temperature: 1.050000
Total energy: -537.339610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.339610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.450357 (E_RNA)
where:
Base-Base interactions energy: -385.164
where: short stacking energy: -148.198
Base-Backbone interact. energy: -0.005
local terms energy: -152.280602
where:
bonds (distance) C4'-P energy: -29.885
bonds (distance) P-C4' energy: -29.797
flat angles C4'-P-C4' energy: -30.304
flat angles P-C4'-P energy: -16.265
tors. eta vs tors. theta energy: -46.030
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 348
Temperature: 1.100000
Total energy: -522.846093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.846093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.268065 (E_RNA)
where:
Base-Base interactions energy: -377.581
where: short stacking energy: -144.211
Base-Backbone interact. energy: -0.109
local terms energy: -145.577606
where:
bonds (distance) C4'-P energy: -23.329
bonds (distance) P-C4' energy: -23.164
flat angles C4'-P-C4' energy: -32.750
flat angles P-C4'-P energy: -23.998
tors. eta vs tors. theta energy: -42.336
Dist. restrs. and SS energy: 0.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 348
Temperature: 1.150000
Total energy: -523.119587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.119587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.324785 (E_RNA)
where:
Base-Base interactions energy: -377.136
where: short stacking energy: -146.447
Base-Backbone interact. energy: -0.059
local terms energy: -146.129085
where:
bonds (distance) C4'-P energy: -30.397
bonds (distance) P-C4' energy: -18.859
flat angles C4'-P-C4' energy: -33.132
flat angles P-C4'-P energy: -17.512
tors. eta vs tors. theta energy: -46.229
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 348
Temperature: 1.200000
Total energy: -531.501237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.501237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.732096 (E_RNA)
where:
Base-Base interactions energy: -385.388
where: short stacking energy: -146.411
Base-Backbone interact. energy: 0.423
local terms energy: -146.766578
where:
bonds (distance) C4'-P energy: -23.909
bonds (distance) P-C4' energy: -27.001
flat angles C4'-P-C4' energy: -31.228
flat angles P-C4'-P energy: -17.955
tors. eta vs tors. theta energy: -46.673
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: 5
=====================================
Write number: 348
Temperature: 1.250000
Total energy: -498.604657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.604657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.986160 (E_RNA)
where:
Base-Base interactions energy: -362.966
where: short stacking energy: -137.001
Base-Backbone interact. energy: -0.087
local terms energy: -137.478911
where:
bonds (distance) C4'-P energy: -27.070
bonds (distance) P-C4' energy: -20.622
flat angles C4'-P-C4' energy: -27.839
flat angles P-C4'-P energy: -17.950
tors. eta vs tors. theta energy: -43.997
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.545 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 348
Temperature: 1.300000
Total energy: -516.327084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.327084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.828172 (E_RNA)
where:
Base-Base interactions energy: -373.362
where: short stacking energy: -157.147
Base-Backbone interact. energy: -0.006
local terms energy: -144.910420
where:
bonds (distance) C4'-P energy: -22.748
bonds (distance) P-C4' energy: -26.653
flat angles C4'-P-C4' energy: -31.211
flat angles P-C4'-P energy: -16.840
tors. eta vs tors. theta energy: -47.459
Dist. restrs. and SS energy: 0.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.450 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 348
Temperature: 1.350000
Total energy: -477.566386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.566386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.311875 (E_RNA)
where:
Base-Base interactions energy: -339.340
where: short stacking energy: -133.406
Base-Backbone interact. energy: -0.072
local terms energy: -139.900112
where:
bonds (distance) C4'-P energy: -22.402
bonds (distance) P-C4' energy: -26.070
flat angles C4'-P-C4' energy: -28.399
flat angles P-C4'-P energy: -20.885
tors. eta vs tors. theta energy: -42.144
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: 1, replica: 2
=====================================
Write number: 349
Temperature: 0.900000
Total energy: -564.637467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.637467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.770478 (E_RNA)
where:
Base-Base interactions energy: -400.007
where: short stacking energy: -158.672
Base-Backbone interact. energy: -0.015
local terms energy: -164.748401
where:
bonds (distance) C4'-P energy: -25.246
bonds (distance) P-C4' energy: -29.885
flat angles C4'-P-C4' energy: -34.834
flat angles P-C4'-P energy: -25.374
tors. eta vs tors. theta energy: -49.409
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 349
Temperature: 0.950000
Total energy: -564.606295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.606295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.720076 (E_RNA)
where:
Base-Base interactions energy: -401.069
where: short stacking energy: -158.604
Base-Backbone interact. energy: 0.028
local terms energy: -163.678417
where:
bonds (distance) C4'-P energy: -26.463
bonds (distance) P-C4' energy: -26.528
flat angles C4'-P-C4' energy: -33.639
flat angles P-C4'-P energy: -24.382
tors. eta vs tors. theta energy: -52.667
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 349
Temperature: 1.000000
Total energy: -544.482097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.482097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.599111 (E_RNA)
where:
Base-Base interactions energy: -385.456
where: short stacking energy: -152.269
Base-Backbone interact. energy: -0.002
local terms energy: -159.141149
where:
bonds (distance) C4'-P energy: -27.616
bonds (distance) P-C4' energy: -24.240
flat angles C4'-P-C4' energy: -32.358
flat angles P-C4'-P energy: -28.376
tors. eta vs tors. theta energy: -46.550
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 349
Temperature: 1.050000
Total energy: -544.377291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.377291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.569988 (E_RNA)
where:
Base-Base interactions energy: -391.433
where: short stacking energy: -152.873
Base-Backbone interact. energy: -0.001
local terms energy: -153.135683
where:
bonds (distance) C4'-P energy: -22.858
bonds (distance) P-C4' energy: -28.715
flat angles C4'-P-C4' energy: -29.944
flat angles P-C4'-P energy: -23.600
tors. eta vs tors. theta energy: -48.019
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: 10
=====================================
Write number: 349
Temperature: 1.100000
Total energy: -533.517599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.517599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.021918 (E_RNA)
where:
Base-Base interactions energy: -387.180
where: short stacking energy: -149.272
Base-Backbone interact. energy: -0.017
local terms energy: -146.824694
where:
bonds (distance) C4'-P energy: -23.773
bonds (distance) P-C4' energy: -31.909
flat angles C4'-P-C4' energy: -27.469
flat angles P-C4'-P energy: -20.075
tors. eta vs tors. theta energy: -43.599
Dist. restrs. and SS energy: 0.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 349
Temperature: 1.150000
Total energy: -515.114288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.114288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.479081 (E_RNA)
where:
Base-Base interactions energy: -366.200
where: short stacking energy: -137.519
Base-Backbone interact. energy: -0.124
local terms energy: -149.154706
where:
bonds (distance) C4'-P energy: -27.714
bonds (distance) P-C4' energy: -21.037
flat angles C4'-P-C4' energy: -32.210
flat angles P-C4'-P energy: -25.937
tors. eta vs tors. theta energy: -42.257
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 349
Temperature: 1.200000
Total energy: -518.733190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.733190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.014961 (E_RNA)
where:
Base-Base interactions energy: -366.105
where: short stacking energy: -138.907
Base-Backbone interact. energy: -0.404
local terms energy: -152.505863
where:
bonds (distance) C4'-P energy: -25.060
bonds (distance) P-C4' energy: -28.593
flat angles C4'-P-C4' energy: -30.413
flat angles P-C4'-P energy: -24.113
tors. eta vs tors. theta energy: -44.326
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 349
Temperature: 1.250000
Total energy: -514.854504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.854504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.351308 (E_RNA)
where:
Base-Base interactions energy: -366.575
where: short stacking energy: -130.882
Base-Backbone interact. energy: -0.003
local terms energy: -148.773489
where:
bonds (distance) C4'-P energy: -26.383
bonds (distance) P-C4' energy: -30.222
flat angles C4'-P-C4' energy: -28.337
flat angles P-C4'-P energy: -17.709
tors. eta vs tors. theta energy: -46.123
Dist. restrs. and SS energy: 0.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 349
Temperature: 1.300000
Total energy: -501.520062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.520062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.902053 (E_RNA)
where:
Base-Base interactions energy: -362.965
where: short stacking energy: -150.367
Base-Backbone interact. energy: -0.003
local terms energy: -138.933978
where:
bonds (distance) C4'-P energy: -27.225
bonds (distance) P-C4' energy: -22.187
flat angles C4'-P-C4' energy: -29.149
flat angles P-C4'-P energy: -12.345
tors. eta vs tors. theta energy: -48.028
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 349
Temperature: 1.350000
Total energy: -479.440462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.440462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.744814 (E_RNA)
where:
Base-Base interactions energy: -343.489
where: short stacking energy: -133.531
Base-Backbone interact. energy: -0.017
local terms energy: -137.239432
where:
bonds (distance) C4'-P energy: -22.116
bonds (distance) P-C4' energy: -23.402
flat angles C4'-P-C4' energy: -27.645
flat angles P-C4'-P energy: -23.023
tors. eta vs tors. theta energy: -41.053
Dist. restrs. and SS energy: 1.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 350
Temperature: 0.900000
Total energy: -564.330144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.330144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.499244 (E_RNA)
where:
Base-Base interactions energy: -403.543
where: short stacking energy: -148.344
Base-Backbone interact. energy: -0.127
local terms energy: -162.324341
where:
bonds (distance) C4'-P energy: -33.376
bonds (distance) P-C4' energy: -28.403
flat angles C4'-P-C4' energy: -25.682
flat angles P-C4'-P energy: -26.717
tors. eta vs tors. theta energy: -48.146
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.495 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 350
Temperature: 0.950000
Total energy: -562.208002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.208002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.255319 (E_RNA)
where:
Base-Base interactions energy: -402.438
where: short stacking energy: -158.231
Base-Backbone interact. energy: -0.001
local terms energy: -160.122201
where:
bonds (distance) C4'-P energy: -29.506
bonds (distance) P-C4' energy: -25.189
flat angles C4'-P-C4' energy: -34.036
flat angles P-C4'-P energy: -21.626
tors. eta vs tors. theta energy: -49.765
Dist. restrs. and SS energy: 0.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 350
Temperature: 1.000000
Total energy: -551.101473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.101473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.355196 (E_RNA)
where:
Base-Base interactions energy: -392.029
where: short stacking energy: -154.127
Base-Backbone interact. energy: -0.002
local terms energy: -159.324225
where:
bonds (distance) C4'-P energy: -25.576
bonds (distance) P-C4' energy: -34.647
flat angles C4'-P-C4' energy: -27.850
flat angles P-C4'-P energy: -23.956
tors. eta vs tors. theta energy: -47.295
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 350
Temperature: 1.050000
Total energy: -539.460945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.460945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.859905 (E_RNA)
where:
Base-Base interactions energy: -387.126
where: short stacking energy: -146.520
Base-Backbone interact. energy: -0.011
local terms energy: -152.723537
where:
bonds (distance) C4'-P energy: -32.340
bonds (distance) P-C4' energy: -23.803
flat angles C4'-P-C4' energy: -27.397
flat angles P-C4'-P energy: -25.384
tors. eta vs tors. theta energy: -43.799
Dist. restrs. and SS energy: 0.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 350
Temperature: 1.100000
Total energy: -529.131901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.131901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.467838 (E_RNA)
where:
Base-Base interactions energy: -374.827
where: short stacking energy: -146.251
Base-Backbone interact. energy: -0.004
local terms energy: -156.426597
where:
bonds (distance) C4'-P energy: -25.119
bonds (distance) P-C4' energy: -28.829
flat angles C4'-P-C4' energy: -32.171
flat angles P-C4'-P energy: -25.294
tors. eta vs tors. theta energy: -45.012
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.790 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 350
Temperature: 1.150000
Total energy: -525.131920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.131920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.300936 (E_RNA)
where:
Base-Base interactions energy: -385.380
where: short stacking energy: -154.870
Base-Backbone interact. energy: -0.089
local terms energy: -139.832511
where:
bonds (distance) C4'-P energy: -24.904
bonds (distance) P-C4' energy: -27.921
flat angles C4'-P-C4' energy: -24.389
flat angles P-C4'-P energy: -17.718
tors. eta vs tors. theta energy: -44.901
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 350
Temperature: 1.200000
Total energy: -514.369192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.369192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.067244 (E_RNA)
where:
Base-Base interactions energy: -380.596
where: short stacking energy: -147.004
Base-Backbone interact. energy: 0.052
local terms energy: -134.523166
where:
bonds (distance) C4'-P energy: -22.365
bonds (distance) P-C4' energy: -26.710
flat angles C4'-P-C4' energy: -24.965
flat angles P-C4'-P energy: -14.979
tors. eta vs tors. theta energy: -45.504
Dist. restrs. and SS energy: 0.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 350
Temperature: 1.250000
Total energy: -514.269972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.269972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.415415 (E_RNA)
where:
Base-Base interactions energy: -367.422
where: short stacking energy: -143.639
Base-Backbone interact. energy: 0.246
local terms energy: -148.567651
where:
bonds (distance) C4'-P energy: -24.823
bonds (distance) P-C4' energy: -30.056
flat angles C4'-P-C4' energy: -30.362
flat angles P-C4'-P energy: -18.813
tors. eta vs tors. theta energy: -44.514
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.328 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 350
Temperature: 1.300000
Total energy: -500.797701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.797701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.034178 (E_RNA)
where:
Base-Base interactions energy: -353.952
where: short stacking energy: -136.857
Base-Backbone interact. energy: -0.077
local terms energy: -147.005216
where:
bonds (distance) C4'-P energy: -26.902
bonds (distance) P-C4' energy: -25.709
flat angles C4'-P-C4' energy: -29.321
flat angles P-C4'-P energy: -21.157
tors. eta vs tors. theta energy: -43.916
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 350
Temperature: 1.350000
Total energy: -480.887509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.887509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.507877 (E_RNA)
where:
Base-Base interactions energy: -345.775
where: short stacking energy: -136.320
Base-Backbone interact. energy: -0.008
local terms energy: -135.725565
where:
bonds (distance) C4'-P energy: -25.263
bonds (distance) P-C4' energy: -19.726
flat angles C4'-P-C4' energy: -28.813
flat angles P-C4'-P energy: -19.673
tors. eta vs tors. theta energy: -42.250
Dist. restrs. and SS energy: 0.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 351
Temperature: 0.900000
Total energy: -559.916301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.916301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.056163 (E_RNA)
where:
Base-Base interactions energy: -398.992
where: short stacking energy: -155.083
Base-Backbone interact. energy: -0.003
local terms energy: -161.061003
where:
bonds (distance) C4'-P energy: -30.874
bonds (distance) P-C4' energy: -26.707
flat angles C4'-P-C4' energy: -30.721
flat angles P-C4'-P energy: -25.634
tors. eta vs tors. theta energy: -47.125
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: 7
=====================================
Write number: 351
Temperature: 0.950000
Total energy: -557.029923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.029923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.101194 (E_RNA)
where:
Base-Base interactions energy: -399.188
where: short stacking energy: -159.885
Base-Backbone interact. energy: -0.002
local terms energy: -157.911490
where:
bonds (distance) C4'-P energy: -26.807
bonds (distance) P-C4' energy: -24.385
flat angles C4'-P-C4' energy: -28.433
flat angles P-C4'-P energy: -27.439
tors. eta vs tors. theta energy: -50.847
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: 2
=====================================
Write number: 351
Temperature: 1.000000
Total energy: -554.404021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.404021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.521926 (E_RNA)
where:
Base-Base interactions energy: -400.251
where: short stacking energy: -162.298
Base-Backbone interact. energy: -0.044
local terms energy: -154.226911
where:
bonds (distance) C4'-P energy: -25.336
bonds (distance) P-C4' energy: -24.844
flat angles C4'-P-C4' energy: -30.229
flat angles P-C4'-P energy: -24.186
tors. eta vs tors. theta energy: -49.631
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 351
Temperature: 1.050000
Total energy: -546.158703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.158703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.273694 (E_RNA)
where:
Base-Base interactions energy: -389.410
where: short stacking energy: -148.177
Base-Backbone interact. energy: -0.001
local terms energy: -156.862719
where:
bonds (distance) C4'-P energy: -26.693
bonds (distance) P-C4' energy: -26.490
flat angles C4'-P-C4' energy: -31.302
flat angles P-C4'-P energy: -24.184
tors. eta vs tors. theta energy: -48.194
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 351
Temperature: 1.100000
Total energy: -531.492466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.492466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.771874 (E_RNA)
where:
Base-Base interactions energy: -380.843
where: short stacking energy: -146.457
Base-Backbone interact. energy: -0.001
local terms energy: -153.292493
where:
bonds (distance) C4'-P energy: -27.864
bonds (distance) P-C4' energy: -30.803
flat angles C4'-P-C4' energy: -26.940
flat angles P-C4'-P energy: -22.503
tors. eta vs tors. theta energy: -45.182
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.365 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 351
Temperature: 1.150000
Total energy: -528.737464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.737464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.085354 (E_RNA)
where:
Base-Base interactions energy: -378.374
where: short stacking energy: -142.431
Base-Backbone interact. energy: -0.005
local terms energy: -150.706404
where:
bonds (distance) C4'-P energy: -22.758
bonds (distance) P-C4' energy: -28.944
flat angles C4'-P-C4' energy: -25.763
flat angles P-C4'-P energy: -22.815
tors. eta vs tors. theta energy: -50.427
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 351
Temperature: 1.200000
Total energy: -518.637479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.637479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.865365 (E_RNA)
where:
Base-Base interactions energy: -371.381
where: short stacking energy: -141.384
Base-Backbone interact. energy: -0.007
local terms energy: -147.476972
where:
bonds (distance) C4'-P energy: -15.442
bonds (distance) P-C4' energy: -31.921
flat angles C4'-P-C4' energy: -30.931
flat angles P-C4'-P energy: -19.077
tors. eta vs tors. theta energy: -50.106
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 351
Temperature: 1.250000
Total energy: -504.313277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.313277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.959486 (E_RNA)
where:
Base-Base interactions energy: -362.652
where: short stacking energy: -139.519
Base-Backbone interact. energy: -0.241
local terms energy: -142.067182
where:
bonds (distance) C4'-P energy: -18.927
bonds (distance) P-C4' energy: -23.449
flat angles C4'-P-C4' energy: -30.596
flat angles P-C4'-P energy: -24.028
tors. eta vs tors. theta energy: -45.066
Dist. restrs. and SS energy: 0.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 351
Temperature: 1.300000
Total energy: -485.717076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.717076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.968625 (E_RNA)
where:
Base-Base interactions energy: -361.131
where: short stacking energy: -138.022
Base-Backbone interact. energy: -0.010
local terms energy: -124.827805
where:
bonds (distance) C4'-P energy: -14.619
bonds (distance) P-C4' energy: -19.709
flat angles C4'-P-C4' energy: -26.091
flat angles P-C4'-P energy: -19.126
tors. eta vs tors. theta energy: -45.284
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: 10, replica: 5
=====================================
Write number: 351
Temperature: 1.350000
Total energy: -469.642681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.642681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.847474 (E_RNA)
where:
Base-Base interactions energy: -355.457
where: short stacking energy: -131.307
Base-Backbone interact. energy: -0.034
local terms energy: -114.357228
where:
bonds (distance) C4'-P energy: -15.550
bonds (distance) P-C4' energy: -14.330
flat angles C4'-P-C4' energy: -28.677
flat angles P-C4'-P energy: -13.584
tors. eta vs tors. theta energy: -42.217
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 352
Temperature: 0.900000
Total energy: -563.745125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.745125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.891807 (E_RNA)
where:
Base-Base interactions energy: -400.126
where: short stacking energy: -160.022
Base-Backbone interact. energy: -0.001
local terms energy: -163.763959
where:
bonds (distance) C4'-P energy: -27.720
bonds (distance) P-C4' energy: -32.271
flat angles C4'-P-C4' energy: -32.977
flat angles P-C4'-P energy: -22.840
tors. eta vs tors. theta energy: -47.956
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 352
Temperature: 0.950000
Total energy: -560.801003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.801003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.903200 (E_RNA)
where:
Base-Base interactions energy: -393.795
where: short stacking energy: -157.364
Base-Backbone interact. energy: -0.125
local terms energy: -166.982365
where:
bonds (distance) C4'-P energy: -32.100
bonds (distance) P-C4' energy: -24.855
flat angles C4'-P-C4' energy: -34.786
flat angles P-C4'-P energy: -26.247
tors. eta vs tors. theta energy: -48.994
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 352
Temperature: 1.000000
Total energy: -562.053246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.053246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.173284 (E_RNA)
where:
Base-Base interactions energy: -402.286
where: short stacking energy: -163.686
Base-Backbone interact. energy: -0.004
local terms energy: -159.883580
where:
bonds (distance) C4'-P energy: -29.697
bonds (distance) P-C4' energy: -26.728
flat angles C4'-P-C4' energy: -29.873
flat angles P-C4'-P energy: -23.228
tors. eta vs tors. theta energy: -50.358
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 352
Temperature: 1.050000
Total energy: -541.183959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.183959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.717944 (E_RNA)
where:
Base-Base interactions energy: -384.145
where: short stacking energy: -150.734
Base-Backbone interact. energy: -0.003
local terms energy: -157.570235
where:
bonds (distance) C4'-P energy: -31.184
bonds (distance) P-C4' energy: -20.977
flat angles C4'-P-C4' energy: -33.597
flat angles P-C4'-P energy: -26.174
tors. eta vs tors. theta energy: -45.638
Dist. restrs. and SS energy: 0.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 352
Temperature: 1.100000
Total energy: -538.090082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.090082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.380970 (E_RNA)
where:
Base-Base interactions energy: -388.500
where: short stacking energy: -154.564
Base-Backbone interact. energy: -0.035
local terms energy: -149.845716
where:
bonds (distance) C4'-P energy: -26.992
bonds (distance) P-C4' energy: -24.400
flat angles C4'-P-C4' energy: -30.823
flat angles P-C4'-P energy: -18.490
tors. eta vs tors. theta energy: -49.140
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 352
Temperature: 1.150000
Total energy: -531.274673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.274673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.635275 (E_RNA)
where:
Base-Base interactions energy: -384.350
where: short stacking energy: -146.908
Base-Backbone interact. energy: -0.008
local terms energy: -147.276942
where:
bonds (distance) C4'-P energy: -25.778
bonds (distance) P-C4' energy: -23.748
flat angles C4'-P-C4' energy: -34.048
flat angles P-C4'-P energy: -18.623
tors. eta vs tors. theta energy: -45.080
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 352
Temperature: 1.200000
Total energy: -526.038534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.038534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.301168 (E_RNA)
where:
Base-Base interactions energy: -376.275
where: short stacking energy: -148.893
Base-Backbone interact. energy: -0.484
local terms energy: -150.712194
where:
bonds (distance) C4'-P energy: -27.202
bonds (distance) P-C4' energy: -28.152
flat angles C4'-P-C4' energy: -26.553
flat angles P-C4'-P energy: -21.505
tors. eta vs tors. theta energy: -47.300
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.170 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 352
Temperature: 1.250000
Total energy: -518.244716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.244716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.002678 (E_RNA)
where:
Base-Base interactions energy: -367.704
where: short stacking energy: -139.010
Base-Backbone interact. energy: -0.042
local terms energy: -151.256523
where:
bonds (distance) C4'-P energy: -24.021
bonds (distance) P-C4' energy: -26.849
flat angles C4'-P-C4' energy: -32.128
flat angles P-C4'-P energy: -23.979
tors. eta vs tors. theta energy: -44.278
Dist. restrs. and SS energy: 0.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 352
Temperature: 1.300000
Total energy: -497.298132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.298132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.788010 (E_RNA)
where:
Base-Base interactions energy: -370.726
where: short stacking energy: -136.767
Base-Backbone interact. energy: -0.007
local terms energy: -127.055365
where:
bonds (distance) C4'-P energy: -19.729
bonds (distance) P-C4' energy: -24.389
flat angles C4'-P-C4' energy: -25.133
flat angles P-C4'-P energy: -15.725
tors. eta vs tors. theta energy: -42.079
Dist. restrs. and SS energy: 0.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 352
Temperature: 1.350000
Total energy: -496.333231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.333231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.922054 (E_RNA)
where:
Base-Base interactions energy: -350.941
where: short stacking energy: -136.563
Base-Backbone interact. energy: 0.620
local terms energy: -146.600296
where:
bonds (distance) C4'-P energy: -23.474
bonds (distance) P-C4' energy: -28.181
flat angles C4'-P-C4' energy: -32.033
flat angles P-C4'-P energy: -15.112
tors. eta vs tors. theta energy: -47.800
Dist. restrs. and SS energy: 0.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 353
Temperature: 0.900000
Total energy: -560.344010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.344010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.758287 (E_RNA)
where:
Base-Base interactions energy: -401.574
where: short stacking energy: -157.320
Base-Backbone interact. energy: -0.001
local terms energy: -159.182596
where:
bonds (distance) C4'-P energy: -24.931
bonds (distance) P-C4' energy: -28.686
flat angles C4'-P-C4' energy: -33.212
flat angles P-C4'-P energy: -25.386
tors. eta vs tors. theta energy: -46.966
Dist. restrs. and SS energy: 0.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 353
Temperature: 0.950000
Total energy: -555.859278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.859278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.081666 (E_RNA)
where:
Base-Base interactions energy: -395.872
where: short stacking energy: -160.225
Base-Backbone interact. energy: 0.208
local terms energy: -160.417494
where:
bonds (distance) C4'-P energy: -20.974
bonds (distance) P-C4' energy: -31.595
flat angles C4'-P-C4' energy: -32.561
flat angles P-C4'-P energy: -25.603
tors. eta vs tors. theta energy: -49.684
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: 2
=====================================
Write number: 353
Temperature: 1.000000
Total energy: -551.695338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.695338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.288948 (E_RNA)
where:
Base-Base interactions energy: -399.342
where: short stacking energy: -159.230
Base-Backbone interact. energy: -0.001
local terms energy: -153.078540
where:
bonds (distance) C4'-P energy: -23.249
bonds (distance) P-C4' energy: -24.683
flat angles C4'-P-C4' energy: -35.172
flat angles P-C4'-P energy: -21.660
tors. eta vs tors. theta energy: -48.315
Dist. restrs. and SS energy: 0.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 353
Temperature: 1.050000
Total energy: -543.235035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.235035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.939569 (E_RNA)
where:
Base-Base interactions energy: -383.894
where: short stacking energy: -154.913
Base-Backbone interact. energy: -0.127
local terms energy: -159.918882
where:
bonds (distance) C4'-P energy: -28.252
bonds (distance) P-C4' energy: -31.727
flat angles C4'-P-C4' energy: -30.852
flat angles P-C4'-P energy: -22.312
tors. eta vs tors. theta energy: -46.775
Dist. restrs. and SS energy: 0.705 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 353
Temperature: 1.100000
Total energy: -533.312186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.312186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.771049 (E_RNA)
where:
Base-Base interactions energy: -384.593
where: short stacking energy: -152.758
Base-Backbone interact. energy: 0.142
local terms energy: -149.320521
where:
bonds (distance) C4'-P energy: -26.289
bonds (distance) P-C4' energy: -24.209
flat angles C4'-P-C4' energy: -33.275
flat angles P-C4'-P energy: -20.148
tors. eta vs tors. theta energy: -45.400
Dist. restrs. and SS energy: 0.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 353
Temperature: 1.150000
Total energy: -523.764772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.764772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.039138 (E_RNA)
where:
Base-Base interactions energy: -380.799
where: short stacking energy: -151.205
Base-Backbone interact. energy: -0.051
local terms energy: -143.189566
where:
bonds (distance) C4'-P energy: -21.565
bonds (distance) P-C4' energy: -26.403
flat angles C4'-P-C4' energy: -27.128
flat angles P-C4'-P energy: -23.592
tors. eta vs tors. theta energy: -44.501
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 353
Temperature: 1.200000
Total energy: -527.339084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.339084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.514568 (E_RNA)
where:
Base-Base interactions energy: -390.411
where: short stacking energy: -154.674
Base-Backbone interact. energy: -0.017
local terms energy: -137.086642
where:
bonds (distance) C4'-P energy: -21.960
bonds (distance) P-C4' energy: -20.277
flat angles C4'-P-C4' energy: -27.805
flat angles P-C4'-P energy: -19.392
tors. eta vs tors. theta energy: -47.653
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 353
Temperature: 1.250000
Total energy: -513.267053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.267053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.461820 (E_RNA)
where:
Base-Base interactions energy: -366.379
where: short stacking energy: -140.722
Base-Backbone interact. energy: 1.133
local terms energy: -148.216085
where:
bonds (distance) C4'-P energy: -19.913
bonds (distance) P-C4' energy: -32.688
flat angles C4'-P-C4' energy: -28.809
flat angles P-C4'-P energy: -21.414
tors. eta vs tors. theta energy: -45.391
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 353
Temperature: 1.300000
Total energy: -514.101213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.101213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.198707 (E_RNA)
where:
Base-Base interactions energy: -374.340
where: short stacking energy: -140.326
Base-Backbone interact. energy: -0.052
local terms energy: -139.806164
where:
bonds (distance) C4'-P energy: -19.351
bonds (distance) P-C4' energy: -22.411
flat angles C4'-P-C4' energy: -33.206
flat angles P-C4'-P energy: -22.017
tors. eta vs tors. theta energy: -42.822
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: 10, replica: 5
=====================================
Write number: 353
Temperature: 1.350000
Total energy: -488.693475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.693475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.379280 (E_RNA)
where:
Base-Base interactions energy: -350.694
where: short stacking energy: -138.731
Base-Backbone interact. energy: -0.011
local terms energy: -138.673491
where:
bonds (distance) C4'-P energy: -18.545
bonds (distance) P-C4' energy: -25.097
flat angles C4'-P-C4' energy: -27.495
flat angles P-C4'-P energy: -21.217
tors. eta vs tors. theta energy: -46.320
Dist. restrs. and SS energy: 0.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 354
Temperature: 0.900000
Total energy: -562.408983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.408983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.867471 (E_RNA)
where:
Base-Base interactions energy: -399.328
where: short stacking energy: -158.782
Base-Backbone interact. energy: -0.000
local terms energy: -163.539485
where:
bonds (distance) C4'-P energy: -28.544
bonds (distance) P-C4' energy: -32.077
flat angles C4'-P-C4' energy: -31.238
flat angles P-C4'-P energy: -22.839
tors. eta vs tors. theta energy: -48.841
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 354
Temperature: 0.950000
Total energy: -564.926506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.926506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.046752 (E_RNA)
where:
Base-Base interactions energy: -406.988
where: short stacking energy: -160.917
Base-Backbone interact. energy: -0.032
local terms energy: -158.026728
where:
bonds (distance) C4'-P energy: -24.993
bonds (distance) P-C4' energy: -26.936
flat angles C4'-P-C4' energy: -34.276
flat angles P-C4'-P energy: -24.889
tors. eta vs tors. theta energy: -46.933
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 354
Temperature: 1.000000
Total energy: -546.575521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.575521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.105795 (E_RNA)
where:
Base-Base interactions energy: -389.769
where: short stacking energy: -155.853
Base-Backbone interact. energy: -0.002
local terms energy: -157.334244
where:
bonds (distance) C4'-P energy: -27.890
bonds (distance) P-C4' energy: -26.525
flat angles C4'-P-C4' energy: -32.651
flat angles P-C4'-P energy: -22.932
tors. eta vs tors. theta energy: -47.336
Dist. restrs. and SS energy: 0.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 354
Temperature: 1.050000
Total energy: -532.378638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.378638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.715896 (E_RNA)
where:
Base-Base interactions energy: -382.226
where: short stacking energy: -146.046
Base-Backbone interact. energy: -0.007
local terms energy: -150.483453
where:
bonds (distance) C4'-P energy: -25.280
bonds (distance) P-C4' energy: -30.130
flat angles C4'-P-C4' energy: -31.143
flat angles P-C4'-P energy: -19.786
tors. eta vs tors. theta energy: -44.145
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 354
Temperature: 1.100000
Total energy: -521.423950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.423950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.726255 (E_RNA)
where:
Base-Base interactions energy: -386.249
where: short stacking energy: -148.880
Base-Backbone interact. energy: -0.083
local terms energy: -136.816957
where:
bonds (distance) C4'-P energy: -16.629
bonds (distance) P-C4' energy: -24.649
flat angles C4'-P-C4' energy: -30.642
flat angles P-C4'-P energy: -21.235
tors. eta vs tors. theta energy: -43.662
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.423 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 354
Temperature: 1.150000
Total energy: -531.635139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.635139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.365691 (E_RNA)
where:
Base-Base interactions energy: -378.058
where: short stacking energy: -151.212
Base-Backbone interact. energy: -0.010
local terms energy: -154.298323
where:
bonds (distance) C4'-P energy: -26.010
bonds (distance) P-C4' energy: -29.263
flat angles C4'-P-C4' energy: -31.048
flat angles P-C4'-P energy: -20.767
tors. eta vs tors. theta energy: -47.210
Dist. restrs. and SS energy: 0.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 354
Temperature: 1.200000
Total energy: -506.377402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.377402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.779433 (E_RNA)
where:
Base-Base interactions energy: -366.210
where: short stacking energy: -137.739
Base-Backbone interact. energy: -0.603
local terms energy: -139.966402
where:
bonds (distance) C4'-P energy: -18.671
bonds (distance) P-C4' energy: -23.764
flat angles C4'-P-C4' energy: -26.632
flat angles P-C4'-P energy: -25.316
tors. eta vs tors. theta energy: -45.582
Dist. restrs. and SS energy: 0.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 354
Temperature: 1.250000
Total energy: -500.558370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.558370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.902061 (E_RNA)
where:
Base-Base interactions energy: -369.920
where: short stacking energy: -142.327
Base-Backbone interact. energy: -0.049
local terms energy: -131.611139
where:
bonds (distance) C4'-P energy: -15.284
bonds (distance) P-C4' energy: -28.452
flat angles C4'-P-C4' energy: -26.424
flat angles P-C4'-P energy: -14.948
tors. eta vs tors. theta energy: -46.503
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.679 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 354
Temperature: 1.300000
Total energy: -486.859001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.859001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.248778 (E_RNA)
where:
Base-Base interactions energy: -354.672
where: short stacking energy: -130.460
Base-Backbone interact. energy: -0.176
local terms energy: -132.400497
where:
bonds (distance) C4'-P energy: -19.533
bonds (distance) P-C4' energy: -23.466
flat angles C4'-P-C4' energy: -25.760
flat angles P-C4'-P energy: -22.649
tors. eta vs tors. theta energy: -40.992
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: 10
=====================================
Write number: 354
Temperature: 1.350000
Total energy: -498.792699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.792699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.125778 (E_RNA)
where:
Base-Base interactions energy: -354.609
where: short stacking energy: -132.802
Base-Backbone interact. energy: -0.397
local terms energy: -144.119950
where:
bonds (distance) C4'-P energy: -23.512
bonds (distance) P-C4' energy: -29.885
flat angles C4'-P-C4' energy: -31.748
flat angles P-C4'-P energy: -17.893
tors. eta vs tors. theta energy: -41.081
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 355
Temperature: 0.900000
Total energy: -563.817970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.817970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.006064 (E_RNA)
where:
Base-Base interactions energy: -399.859
where: short stacking energy: -159.825
Base-Backbone interact. energy: -0.000
local terms energy: -164.146915
where:
bonds (distance) C4'-P energy: -28.170
bonds (distance) P-C4' energy: -30.290
flat angles C4'-P-C4' energy: -33.102
flat angles P-C4'-P energy: -24.568
tors. eta vs tors. theta energy: -48.017
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 355
Temperature: 0.950000
Total energy: -562.062645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.062645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.270464 (E_RNA)
where:
Base-Base interactions energy: -403.266
where: short stacking energy: -160.439
Base-Backbone interact. energy: -0.039
local terms energy: -158.965077
where:
bonds (distance) C4'-P energy: -27.995
bonds (distance) P-C4' energy: -27.841
flat angles C4'-P-C4' energy: -34.253
flat angles P-C4'-P energy: -22.419
tors. eta vs tors. theta energy: -46.457
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 355
Temperature: 1.000000
Total energy: -550.618524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.618524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.696387 (E_RNA)
where:
Base-Base interactions energy: -391.428
where: short stacking energy: -154.284
Base-Backbone interact. energy: -0.004
local terms energy: -159.795710
where:
bonds (distance) C4'-P energy: -28.956
bonds (distance) P-C4' energy: -27.383
flat angles C4'-P-C4' energy: -29.133
flat angles P-C4'-P energy: -23.840
tors. eta vs tors. theta energy: -50.484
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 355
Temperature: 1.050000
Total energy: -529.245141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.245141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.132061 (E_RNA)
where:
Base-Base interactions energy: -380.348
where: short stacking energy: -147.040
Base-Backbone interact. energy: -0.013
local terms energy: -152.376320
where:
bonds (distance) C4'-P energy: -29.829
bonds (distance) P-C4' energy: -27.890
flat angles C4'-P-C4' energy: -28.385
flat angles P-C4'-P energy: -20.355
tors. eta vs tors. theta energy: -45.917
Dist. restrs. and SS energy: 0.887 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.605 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 355
Temperature: 1.100000
Total energy: -521.247909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.247909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.699863 (E_RNA)
where:
Base-Base interactions energy: -380.979
where: short stacking energy: -148.158
Base-Backbone interact. energy: -0.117
local terms energy: -140.603635
where:
bonds (distance) C4'-P energy: -18.961
bonds (distance) P-C4' energy: -24.487
flat angles C4'-P-C4' energy: -28.637
flat angles P-C4'-P energy: -23.940
tors. eta vs tors. theta energy: -44.578
Dist. restrs. and SS energy: 0.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 355
Temperature: 1.150000
Total energy: -530.245090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.245090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.640762 (E_RNA)
where:
Base-Base interactions energy: -386.710
where: short stacking energy: -155.920
Base-Backbone interact. energy: -0.002
local terms energy: -146.167260
where:
bonds (distance) C4'-P energy: -24.219
bonds (distance) P-C4' energy: -25.182
flat angles C4'-P-C4' energy: -29.517
flat angles P-C4'-P energy: -18.624
tors. eta vs tors. theta energy: -48.625
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.238 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 355
Temperature: 1.200000
Total energy: -510.494056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.494056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.792984 (E_RNA)
where:
Base-Base interactions energy: -362.745
where: short stacking energy: -138.949
Base-Backbone interact. energy: -0.113
local terms energy: -147.935089
where:
bonds (distance) C4'-P energy: -25.654
bonds (distance) P-C4' energy: -25.215
flat angles C4'-P-C4' energy: -30.538
flat angles P-C4'-P energy: -22.389
tors. eta vs tors. theta energy: -44.139
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 355
Temperature: 1.250000
Total energy: -500.018729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.018729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.430623 (E_RNA)
where:
Base-Base interactions energy: -358.172
where: short stacking energy: -137.326
Base-Backbone interact. energy: -0.080
local terms energy: -142.179192
where:
bonds (distance) C4'-P energy: -22.536
bonds (distance) P-C4' energy: -28.417
flat angles C4'-P-C4' energy: -27.538
flat angles P-C4'-P energy: -15.198
tors. eta vs tors. theta energy: -48.491
Dist. restrs. and SS energy: 0.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 355
Temperature: 1.300000
Total energy: -502.214943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.214943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.861074 (E_RNA)
where:
Base-Base interactions energy: -361.416
where: short stacking energy: -150.271
Base-Backbone interact. energy: -0.635
local terms energy: -140.810513
where:
bonds (distance) C4'-P energy: -19.703
bonds (distance) P-C4' energy: -26.494
flat angles C4'-P-C4' energy: -27.312
flat angles P-C4'-P energy: -23.140
tors. eta vs tors. theta energy: -44.161
Dist. restrs. and SS energy: 0.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 355
Temperature: 1.350000
Total energy: -486.367153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.367153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.963174 (E_RNA)
where:
Base-Base interactions energy: -351.912
where: short stacking energy: -138.376
Base-Backbone interact. energy: -0.115
local terms energy: -135.151175
where:
bonds (distance) C4'-P energy: -27.436
bonds (distance) P-C4' energy: -24.911
flat angles C4'-P-C4' energy: -25.346
flat angles P-C4'-P energy: -11.715
tors. eta vs tors. theta energy: -45.743
Dist. restrs. and SS energy: 0.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 356
Temperature: 0.900000
Total energy: -568.485056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.485056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.847235 (E_RNA)
where:
Base-Base interactions energy: -409.350
where: short stacking energy: -164.391
Base-Backbone interact. energy: -0.002
local terms energy: -159.494896
where:
bonds (distance) C4'-P energy: -26.444
bonds (distance) P-C4' energy: -28.094
flat angles C4'-P-C4' energy: -31.588
flat angles P-C4'-P energy: -25.004
tors. eta vs tors. theta energy: -48.366
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 356
Temperature: 0.950000
Total energy: -568.763170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.763170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.899258 (E_RNA)
where:
Base-Base interactions energy: -404.100
where: short stacking energy: -161.121
Base-Backbone interact. energy: -0.061
local terms energy: -164.738340
where:
bonds (distance) C4'-P energy: -23.746
bonds (distance) P-C4' energy: -29.699
flat angles C4'-P-C4' energy: -35.280
flat angles P-C4'-P energy: -25.304
tors. eta vs tors. theta energy: -50.708
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 356
Temperature: 1.000000
Total energy: -536.000709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.000709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.132933 (E_RNA)
where:
Base-Base interactions energy: -383.651
where: short stacking energy: -149.268
Base-Backbone interact. energy: -0.103
local terms energy: -152.378893
where:
bonds (distance) C4'-P energy: -24.272
bonds (distance) P-C4' energy: -25.212
flat angles C4'-P-C4' energy: -32.940
flat angles P-C4'-P energy: -25.940
tors. eta vs tors. theta energy: -44.015
Dist. restrs. and SS energy: 0.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 356
Temperature: 1.050000
Total energy: -553.440906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.440906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.802292 (E_RNA)
where:
Base-Base interactions energy: -398.261
where: short stacking energy: -158.039
Base-Backbone interact. energy: -0.004
local terms energy: -155.537081
where:
bonds (distance) C4'-P energy: -30.043
bonds (distance) P-C4' energy: -30.294
flat angles C4'-P-C4' energy: -28.951
flat angles P-C4'-P energy: -18.392
tors. eta vs tors. theta energy: -47.856
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 356
Temperature: 1.100000
Total energy: -525.478666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.478666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.755572 (E_RNA)
where:
Base-Base interactions energy: -390.950
where: short stacking energy: -150.943
Base-Backbone interact. energy: -0.003
local terms energy: -134.802967
where:
bonds (distance) C4'-P energy: -24.574
bonds (distance) P-C4' energy: -14.201
flat angles C4'-P-C4' energy: -24.126
flat angles P-C4'-P energy: -25.164
tors. eta vs tors. theta energy: -46.738
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 356
Temperature: 1.150000
Total energy: -539.138676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.138676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.621217 (E_RNA)
where:
Base-Base interactions energy: -389.760
where: short stacking energy: -156.213
Base-Backbone interact. energy: -0.857
local terms energy: -149.004060
where:
bonds (distance) C4'-P energy: -28.156
bonds (distance) P-C4' energy: -23.365
flat angles C4'-P-C4' energy: -31.764
flat angles P-C4'-P energy: -16.799
tors. eta vs tors. theta energy: -48.920
Dist. restrs. and SS energy: 0.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 356
Temperature: 1.200000
Total energy: -519.978651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.978651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.157905 (E_RNA)
where:
Base-Base interactions energy: -382.865
where: short stacking energy: -152.145
Base-Backbone interact. energy: -0.245
local terms energy: -137.048012
where:
bonds (distance) C4'-P energy: -22.575
bonds (distance) P-C4' energy: -17.667
flat angles C4'-P-C4' energy: -32.754
flat angles P-C4'-P energy: -19.446
tors. eta vs tors. theta energy: -44.606
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: 8, replica: 9
=====================================
Write number: 356
Temperature: 1.250000
Total energy: -491.828952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.828952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.361627 (E_RNA)
where:
Base-Base interactions energy: -352.921
where: short stacking energy: -130.911
Base-Backbone interact. energy: -0.069
local terms energy: -139.371631
where:
bonds (distance) C4'-P energy: -23.286
bonds (distance) P-C4' energy: -25.753
flat angles C4'-P-C4' energy: -23.854
flat angles P-C4'-P energy: -21.728
tors. eta vs tors. theta energy: -44.751
Dist. restrs. and SS energy: 0.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 356
Temperature: 1.300000
Total energy: -494.782881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.782881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.968087 (E_RNA)
where:
Base-Base interactions energy: -349.966
where: short stacking energy: -128.232
Base-Backbone interact. energy: -0.020
local terms energy: -146.083262
where:
bonds (distance) C4'-P energy: -26.962
bonds (distance) P-C4' energy: -27.871
flat angles C4'-P-C4' energy: -33.488
flat angles P-C4'-P energy: -17.316
tors. eta vs tors. theta energy: -40.446
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.101 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 356
Temperature: 1.350000
Total energy: -504.907522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.907522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.643394 (E_RNA)
where:
Base-Base interactions energy: -369.285
where: short stacking energy: -146.650
Base-Backbone interact. energy: -0.001
local terms energy: -136.357106
where:
bonds (distance) C4'-P energy: -27.049
bonds (distance) P-C4' energy: -24.511
flat angles C4'-P-C4' energy: -23.552
flat angles P-C4'-P energy: -19.436
tors. eta vs tors. theta energy: -41.809
Dist. restrs. and SS energy: 0.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 357
Temperature: 0.900000
Total energy: -560.394183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.394183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.762757 (E_RNA)
where:
Base-Base interactions energy: -405.045
where: short stacking energy: -161.749
Base-Backbone interact. energy: -0.439
local terms energy: -155.278127
where:
bonds (distance) C4'-P energy: -19.714
bonds (distance) P-C4' energy: -26.079
flat angles C4'-P-C4' energy: -33.558
flat angles P-C4'-P energy: -25.647
tors. eta vs tors. theta energy: -50.280
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 357
Temperature: 0.950000
Total energy: -562.175097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.175097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.299587 (E_RNA)
where:
Base-Base interactions energy: -394.874
where: short stacking energy: -158.746
Base-Backbone interact. energy: -0.000
local terms energy: -167.425488
where:
bonds (distance) C4'-P energy: -26.827
bonds (distance) P-C4' energy: -31.271
flat angles C4'-P-C4' energy: -36.276
flat angles P-C4'-P energy: -24.479
tors. eta vs tors. theta energy: -48.573
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 357
Temperature: 1.000000
Total energy: -539.905362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.905362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.474103 (E_RNA)
where:
Base-Base interactions energy: -386.754
where: short stacking energy: -149.118
Base-Backbone interact. energy: 0.022
local terms energy: -154.019839
where:
bonds (distance) C4'-P energy: -22.357
bonds (distance) P-C4' energy: -27.549
flat angles C4'-P-C4' energy: -27.832
flat angles P-C4'-P energy: -28.906
tors. eta vs tors. theta energy: -47.377
Dist. restrs. and SS energy: 0.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 357
Temperature: 1.050000
Total energy: -535.583083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.583083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.683567 (E_RNA)
where:
Base-Base interactions energy: -382.826
where: short stacking energy: -151.025
Base-Backbone interact. energy: 0.376
local terms energy: -153.233607
where:
bonds (distance) C4'-P energy: -23.222
bonds (distance) P-C4' energy: -30.320
flat angles C4'-P-C4' energy: -29.211
flat angles P-C4'-P energy: -19.737
tors. eta vs tors. theta energy: -50.744
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 357
Temperature: 1.100000
Total energy: -520.439136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.439136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.075911 (E_RNA)
where:
Base-Base interactions energy: -377.836
where: short stacking energy: -154.300
Base-Backbone interact. energy: -0.009
local terms energy: -143.230685
where:
bonds (distance) C4'-P energy: -17.303
bonds (distance) P-C4' energy: -25.588
flat angles C4'-P-C4' energy: -29.735
flat angles P-C4'-P energy: -22.499
tors. eta vs tors. theta energy: -48.106
Dist. restrs. and SS energy: 0.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 357
Temperature: 1.150000
Total energy: -525.894494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.894494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.297901 (E_RNA)
where:
Base-Base interactions energy: -381.036
where: short stacking energy: -150.677
Base-Backbone interact. energy: -0.011
local terms energy: -145.343158
where:
bonds (distance) C4'-P energy: -23.368
bonds (distance) P-C4' energy: -22.540
flat angles C4'-P-C4' energy: -29.759
flat angles P-C4'-P energy: -20.311
tors. eta vs tors. theta energy: -49.365
Dist. restrs. and SS energy: 0.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 357
Temperature: 1.200000
Total energy: -502.030441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.030441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.323844 (E_RNA)
where:
Base-Base interactions energy: -363.070
where: short stacking energy: -134.235
Base-Backbone interact. energy: 4.069
local terms energy: -143.322919
where:
bonds (distance) C4'-P energy: -29.028
bonds (distance) P-C4' energy: -22.516
flat angles C4'-P-C4' energy: -25.698
flat angles P-C4'-P energy: -21.209
tors. eta vs tors. theta energy: -44.873
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 357
Temperature: 1.250000
Total energy: -515.298323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.298323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.943832 (E_RNA)
where:
Base-Base interactions energy: -368.745
where: short stacking energy: -142.395
Base-Backbone interact. energy: -0.011
local terms energy: -147.680226
where:
bonds (distance) C4'-P energy: -24.165
bonds (distance) P-C4' energy: -28.920
flat angles C4'-P-C4' energy: -25.738
flat angles P-C4'-P energy: -24.487
tors. eta vs tors. theta energy: -44.370
Dist. restrs. and SS energy: 0.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 357
Temperature: 1.300000
Total energy: -482.569534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.569534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.161571 (E_RNA)
where:
Base-Base interactions energy: -367.080
where: short stacking energy: -141.747
Base-Backbone interact. energy: -0.101
local terms energy: -115.980056
where:
bonds (distance) C4'-P energy: -13.339
bonds (distance) P-C4' energy: -15.957
flat angles C4'-P-C4' energy: -24.957
flat angles P-C4'-P energy: -19.509
tors. eta vs tors. theta energy: -42.218
Dist. restrs. and SS energy: 0.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 357
Temperature: 1.350000
Total energy: -494.694845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.694845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.766284 (E_RNA)
where:
Base-Base interactions energy: -370.103
where: short stacking energy: -141.875
Base-Backbone interact. energy: -0.080
local terms energy: -124.583499
where:
bonds (distance) C4'-P energy: -24.753
bonds (distance) P-C4' energy: -14.746
flat angles C4'-P-C4' energy: -27.173
flat angles P-C4'-P energy: -13.839
tors. eta vs tors. theta energy: -44.072
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: 1, replica: 7
=====================================
Write number: 358
Temperature: 0.900000
Total energy: -567.231425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.231425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.691631 (E_RNA)
where:
Base-Base interactions energy: -396.596
where: short stacking energy: -159.222
Base-Backbone interact. energy: -0.041
local terms energy: -171.054335
where:
bonds (distance) C4'-P energy: -23.069
bonds (distance) P-C4' energy: -33.402
flat angles C4'-P-C4' energy: -34.697
flat angles P-C4'-P energy: -27.809
tors. eta vs tors. theta energy: -52.079
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 358
Temperature: 0.950000
Total energy: -556.201833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.201833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.443264 (E_RNA)
where:
Base-Base interactions energy: -400.822
where: short stacking energy: -162.076
Base-Backbone interact. energy: -0.007
local terms energy: -155.614116
where:
bonds (distance) C4'-P energy: -28.400
bonds (distance) P-C4' energy: -23.715
flat angles C4'-P-C4' energy: -32.720
flat angles P-C4'-P energy: -22.399
tors. eta vs tors. theta energy: -48.380
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 358
Temperature: 1.000000
Total energy: -541.513175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.513175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.902548 (E_RNA)
where:
Base-Base interactions energy: -393.455
where: short stacking energy: -146.076
Base-Backbone interact. energy: -0.363
local terms energy: -150.847479
where:
bonds (distance) C4'-P energy: -27.895
bonds (distance) P-C4' energy: -26.633
flat angles C4'-P-C4' energy: -29.298
flat angles P-C4'-P energy: -21.599
tors. eta vs tors. theta energy: -45.422
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.762 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 358
Temperature: 1.050000
Total energy: -526.778427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.778427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.309855 (E_RNA)
where:
Base-Base interactions energy: -375.344
where: short stacking energy: -143.395
Base-Backbone interact. energy: -0.150
local terms energy: -151.815470
where:
bonds (distance) C4'-P energy: -25.485
bonds (distance) P-C4' energy: -31.088
flat angles C4'-P-C4' energy: -28.299
flat angles P-C4'-P energy: -22.338
tors. eta vs tors. theta energy: -44.606
Dist. restrs. and SS energy: 0.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 358
Temperature: 1.100000
Total energy: -530.210459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.210459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.359696 (E_RNA)
where:
Base-Base interactions energy: -377.846
where: short stacking energy: -140.051
Base-Backbone interact. energy: -0.011
local terms energy: -153.711596
where:
bonds (distance) C4'-P energy: -30.675
bonds (distance) P-C4' energy: -26.926
flat angles C4'-P-C4' energy: -29.507
flat angles P-C4'-P energy: -23.284
tors. eta vs tors. theta energy: -43.320
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.209 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 358
Temperature: 1.150000
Total energy: -524.177292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.177292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.654939 (E_RNA)
where:
Base-Base interactions energy: -383.052
where: short stacking energy: -148.984
Base-Backbone interact. energy: -0.585
local terms energy: -141.018301
where:
bonds (distance) C4'-P energy: -18.414
bonds (distance) P-C4' energy: -24.924
flat angles C4'-P-C4' energy: -26.689
flat angles P-C4'-P energy: -24.660
tors. eta vs tors. theta energy: -46.332
Dist. restrs. and SS energy: 0.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 358
Temperature: 1.200000
Total energy: -528.545733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.545733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.651615 (E_RNA)
where:
Base-Base interactions energy: -384.766
where: short stacking energy: -157.706
Base-Backbone interact. energy: -0.220
local terms energy: -143.665656
where:
bonds (distance) C4'-P energy: -15.955
bonds (distance) P-C4' energy: -27.006
flat angles C4'-P-C4' energy: -29.573
flat angles P-C4'-P energy: -21.471
tors. eta vs tors. theta energy: -49.661
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 358
Temperature: 1.250000
Total energy: -505.240701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.240701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.362073 (E_RNA)
where:
Base-Base interactions energy: -379.271
where: short stacking energy: -148.693
Base-Backbone interact. energy: 0.078
local terms energy: -126.169609
where:
bonds (distance) C4'-P energy: -25.568
bonds (distance) P-C4' energy: -25.459
flat angles C4'-P-C4' energy: -22.310
flat angles P-C4'-P energy: -10.306
tors. eta vs tors. theta energy: -42.526
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 358
Temperature: 1.300000
Total energy: -491.513551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.513551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.263872 (E_RNA)
where:
Base-Base interactions energy: -352.706
where: short stacking energy: -135.581
Base-Backbone interact. energy: -0.008
local terms energy: -139.549926
where:
bonds (distance) C4'-P energy: -17.504
bonds (distance) P-C4' energy: -27.592
flat angles C4'-P-C4' energy: -29.065
flat angles P-C4'-P energy: -21.817
tors. eta vs tors. theta energy: -43.572
Dist. restrs. and SS energy: 0.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 358
Temperature: 1.350000
Total energy: -471.030157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.030157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.613634 (E_RNA)
where:
Base-Base interactions energy: -351.827
where: short stacking energy: -128.904
Base-Backbone interact. energy: -0.055
local terms energy: -119.731831
where:
bonds (distance) C4'-P energy: -21.147
bonds (distance) P-C4' energy: -22.023
flat angles C4'-P-C4' energy: -19.541
flat angles P-C4'-P energy: -16.211
tors. eta vs tors. theta energy: -40.811
Dist. restrs. and SS energy: 0.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 359
Temperature: 0.900000
Total energy: -563.681415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.681415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.887268 (E_RNA)
where:
Base-Base interactions energy: -401.996
where: short stacking energy: -157.018
Base-Backbone interact. energy: -0.001
local terms energy: -161.890576
where:
bonds (distance) C4'-P energy: -27.517
bonds (distance) P-C4' energy: -27.641
flat angles C4'-P-C4' energy: -33.556
flat angles P-C4'-P energy: -24.444
tors. eta vs tors. theta energy: -48.732
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 359
Temperature: 0.950000
Total energy: -556.687921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.687921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.747475 (E_RNA)
where:
Base-Base interactions energy: -408.421
where: short stacking energy: -162.074
Base-Backbone interact. energy: -0.486
local terms energy: -147.840543
where:
bonds (distance) C4'-P energy: -21.639
bonds (distance) P-C4' energy: -26.100
flat angles C4'-P-C4' energy: -29.786
flat angles P-C4'-P energy: -24.640
tors. eta vs tors. theta energy: -45.676
Dist. restrs. and SS energy: 0.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 359
Temperature: 1.000000
Total energy: -543.756504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.756504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.016626 (E_RNA)
where:
Base-Base interactions energy: -388.967
where: short stacking energy: -151.875
Base-Backbone interact. energy: -0.239
local terms energy: -156.292406
where:
bonds (distance) C4'-P energy: -25.277
bonds (distance) P-C4' energy: -30.264
flat angles C4'-P-C4' energy: -31.671
flat angles P-C4'-P energy: -20.727
tors. eta vs tors. theta energy: -48.353
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.482 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 359
Temperature: 1.050000
Total energy: -549.631062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.631062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.923349 (E_RNA)
where:
Base-Base interactions energy: -397.018
where: short stacking energy: -155.695
Base-Backbone interact. energy: -0.089
local terms energy: -152.816431
where:
bonds (distance) C4'-P energy: -29.743
bonds (distance) P-C4' energy: -22.528
flat angles C4'-P-C4' energy: -31.840
flat angles P-C4'-P energy: -23.314
tors. eta vs tors. theta energy: -45.392
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 359
Temperature: 1.100000
Total energy: -529.680049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.680049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.842913 (E_RNA)
where:
Base-Base interactions energy: -373.067
where: short stacking energy: -147.931
Base-Backbone interact. energy: -0.005
local terms energy: -157.897770
where:
bonds (distance) C4'-P energy: -28.367
bonds (distance) P-C4' energy: -27.715
flat angles C4'-P-C4' energy: -30.154
flat angles P-C4'-P energy: -22.895
tors. eta vs tors. theta energy: -48.767
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.127 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 359
Temperature: 1.150000
Total energy: -538.935372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.935372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.294586 (E_RNA)
where:
Base-Base interactions energy: -384.663
where: short stacking energy: -153.607
Base-Backbone interact. energy: -0.126
local terms energy: -154.896187
where:
bonds (distance) C4'-P energy: -26.349
bonds (distance) P-C4' energy: -31.551
flat angles C4'-P-C4' energy: -29.390
flat angles P-C4'-P energy: -21.780
tors. eta vs tors. theta energy: -45.826
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 359
Temperature: 1.200000
Total energy: -524.810454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.810454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.016275 (E_RNA)
where:
Base-Base interactions energy: -381.106
where: short stacking energy: -151.017
Base-Backbone interact. energy: -0.006
local terms energy: -143.904049
where:
bonds (distance) C4'-P energy: -27.603
bonds (distance) P-C4' energy: -21.483
flat angles C4'-P-C4' energy: -26.826
flat angles P-C4'-P energy: -21.387
tors. eta vs tors. theta energy: -46.606
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 359
Temperature: 1.250000
Total energy: -524.801786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.801786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.038948 (E_RNA)
where:
Base-Base interactions energy: -371.097
where: short stacking energy: -144.286
Base-Backbone interact. energy: -0.005
local terms energy: -153.936919
where:
bonds (distance) C4'-P energy: -27.606
bonds (distance) P-C4' energy: -28.555
flat angles C4'-P-C4' energy: -27.793
flat angles P-C4'-P energy: -24.757
tors. eta vs tors. theta energy: -45.226
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 359
Temperature: 1.300000
Total energy: -495.377919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.377919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.795892 (E_RNA)
where:
Base-Base interactions energy: -358.990
where: short stacking energy: -127.422
Base-Backbone interact. energy: 1.434
local terms energy: -138.263154
where:
bonds (distance) C4'-P energy: -19.396
bonds (distance) P-C4' energy: -33.142
flat angles C4'-P-C4' energy: -28.412
flat angles P-C4'-P energy: -14.258
tors. eta vs tors. theta energy: -43.055
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 359
Temperature: 1.350000
Total energy: -468.493660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.493660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.671559 (E_RNA)
where:
Base-Base interactions energy: -329.645
where: short stacking energy: -123.787
Base-Backbone interact. energy: -0.367
local terms energy: -140.659344
where:
bonds (distance) C4'-P energy: -26.349
bonds (distance) P-C4' energy: -26.985
flat angles C4'-P-C4' energy: -26.589
flat angles P-C4'-P energy: -21.094
tors. eta vs tors. theta energy: -39.642
Dist. restrs. and SS energy: 2.178 (S_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: 360
Temperature: 0.900000
Total energy: -567.816205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.816205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.156200 (E_RNA)
where:
Base-Base interactions energy: -401.640
where: short stacking energy: -167.530
Base-Backbone interact. energy: -0.044
local terms energy: -166.471674
where:
bonds (distance) C4'-P energy: -27.602
bonds (distance) P-C4' energy: -32.208
flat angles C4'-P-C4' energy: -35.247
flat angles P-C4'-P energy: -20.763
tors. eta vs tors. theta energy: -50.653
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: 2, replica: 7
=====================================
Write number: 360
Temperature: 0.950000
Total energy: -556.241990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.241990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.529520 (E_RNA)
where:
Base-Base interactions energy: -394.208
where: short stacking energy: -159.410
Base-Backbone interact. energy: -0.093
local terms energy: -162.228168
where:
bonds (distance) C4'-P energy: -27.161
bonds (distance) P-C4' energy: -30.688
flat angles C4'-P-C4' energy: -34.023
flat angles P-C4'-P energy: -20.839
tors. eta vs tors. theta energy: -49.517
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 360
Temperature: 1.000000
Total energy: -548.576826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.576826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.884141 (E_RNA)
where:
Base-Base interactions energy: -399.774
where: short stacking energy: -159.720
Base-Backbone interact. energy: -0.010
local terms energy: -149.099923
where:
bonds (distance) C4'-P energy: -19.984
bonds (distance) P-C4' energy: -27.983
flat angles C4'-P-C4' energy: -27.649
flat angles P-C4'-P energy: -22.132
tors. eta vs tors. theta energy: -51.352
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: 360
Temperature: 1.050000
Total energy: -545.026476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.026476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.125046 (E_RNA)
where:
Base-Base interactions energy: -390.676
where: short stacking energy: -158.358
Base-Backbone interact. energy: -0.000
local terms energy: -154.448323
where:
bonds (distance) C4'-P energy: -25.111
bonds (distance) P-C4' energy: -25.102
flat angles C4'-P-C4' energy: -29.713
flat angles P-C4'-P energy: -25.919
tors. eta vs tors. theta energy: -48.604
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: 5, replica: 10
=====================================
Write number: 360
Temperature: 1.100000
Total energy: -554.832698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.832698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.943188 (E_RNA)
where:
Base-Base interactions energy: -396.860
where: short stacking energy: -161.355
Base-Backbone interact. energy: -0.003
local terms energy: -159.073061
where:
bonds (distance) C4'-P energy: -26.291
bonds (distance) P-C4' energy: -26.614
flat angles C4'-P-C4' energy: -32.516
flat angles P-C4'-P energy: -21.036
tors. eta vs tors. theta energy: -52.616
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.993 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 360
Temperature: 1.150000
Total energy: -519.074730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.074730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.245320 (E_RNA)
where:
Base-Base interactions energy: -373.021
where: short stacking energy: -141.138
Base-Backbone interact. energy: -0.001
local terms energy: -146.370255
where:
bonds (distance) C4'-P energy: -27.266
bonds (distance) P-C4' energy: -20.146
flat angles C4'-P-C4' energy: -29.338
flat angles P-C4'-P energy: -22.592
tors. eta vs tors. theta energy: -47.029
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 360
Temperature: 1.200000
Total energy: -508.850005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.850005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.393137 (E_RNA)
where:
Base-Base interactions energy: -358.806
where: short stacking energy: -139.613
Base-Backbone interact. energy: -0.291
local terms energy: -150.296491
where:
bonds (distance) C4'-P energy: -24.250
bonds (distance) P-C4' energy: -29.401
flat angles C4'-P-C4' energy: -27.842
flat angles P-C4'-P energy: -23.769
tors. eta vs tors. theta energy: -45.035
Dist. restrs. and SS energy: 0.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 360
Temperature: 1.250000
Total energy: -492.879024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.879024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.300349 (E_RNA)
where:
Base-Base interactions energy: -368.129
where: short stacking energy: -140.462
Base-Backbone interact. energy: -0.004
local terms energy: -125.166994
where:
bonds (distance) C4'-P energy: -25.100
bonds (distance) P-C4' energy: -18.718
flat angles C4'-P-C4' energy: -21.530
flat angles P-C4'-P energy: -16.417
tors. eta vs tors. theta energy: -43.402
Dist. restrs. and SS energy: 0.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 360
Temperature: 1.300000
Total energy: -489.162041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.162041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.502346 (E_RNA)
where:
Base-Base interactions energy: -362.002
where: short stacking energy: -137.459
Base-Backbone interact. energy: -0.077
local terms energy: -127.423235
where:
bonds (distance) C4'-P energy: -11.654
bonds (distance) P-C4' energy: -21.674
flat angles C4'-P-C4' energy: -26.574
flat angles P-C4'-P energy: -22.120
tors. eta vs tors. theta energy: -45.402
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: 10, replica: 5
=====================================
Write number: 360
Temperature: 1.350000
Total energy: -491.034493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.034493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.962999 (E_RNA)
where:
Base-Base interactions energy: -351.890
where: short stacking energy: -134.048
Base-Backbone interact. energy: -0.038
local terms energy: -140.034957
where:
bonds (distance) C4'-P energy: -23.325
bonds (distance) P-C4' energy: -25.902
flat angles C4'-P-C4' energy: -26.442
flat angles P-C4'-P energy: -19.936
tors. eta vs tors. theta energy: -44.431
Dist. restrs. and SS energy: 0.929 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 361
Temperature: 0.900000
Total energy: -560.284515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.284515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.368374 (E_RNA)
where:
Base-Base interactions energy: -409.249
where: short stacking energy: -164.884
Base-Backbone interact. energy: -0.332
local terms energy: -150.786590
where:
bonds (distance) C4'-P energy: -27.263
bonds (distance) P-C4' energy: -22.566
flat angles C4'-P-C4' energy: -28.780
flat angles P-C4'-P energy: -24.887
tors. eta vs tors. theta energy: -47.291
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: 8
=====================================
Write number: 361
Temperature: 0.950000
Total energy: -556.854129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.854129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.912084 (E_RNA)
where:
Base-Base interactions energy: -398.223
where: short stacking energy: -147.100
Base-Backbone interact. energy: -0.045
local terms energy: -158.643904
where:
bonds (distance) C4'-P energy: -27.440
bonds (distance) P-C4' energy: -24.510
flat angles C4'-P-C4' energy: -31.411
flat angles P-C4'-P energy: -26.752
tors. eta vs tors. theta energy: -48.532
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 361
Temperature: 1.000000
Total energy: -554.360799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.360799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.698585 (E_RNA)
where:
Base-Base interactions energy: -397.557
where: short stacking energy: -159.798
Base-Backbone interact. energy: -0.981
local terms energy: -156.160476
where:
bonds (distance) C4'-P energy: -25.358
bonds (distance) P-C4' energy: -28.544
flat angles C4'-P-C4' energy: -31.562
flat angles P-C4'-P energy: -23.216
tors. eta vs tors. theta energy: -47.480
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 361
Temperature: 1.050000
Total energy: -543.412160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.412160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.751732 (E_RNA)
where:
Base-Base interactions energy: -390.232
where: short stacking energy: -154.059
Base-Backbone interact. energy: -0.005
local terms energy: -153.514674
where:
bonds (distance) C4'-P energy: -25.123
bonds (distance) P-C4' energy: -28.831
flat angles C4'-P-C4' energy: -34.028
flat angles P-C4'-P energy: -16.868
tors. eta vs tors. theta energy: -48.664
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 361
Temperature: 1.100000
Total energy: -531.071810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.071810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.501010 (E_RNA)
where:
Base-Base interactions energy: -383.060
where: short stacking energy: -147.483
Base-Backbone interact. energy: -0.015
local terms energy: -148.771210
where:
bonds (distance) C4'-P energy: -24.728
bonds (distance) P-C4' energy: -28.501
flat angles C4'-P-C4' energy: -26.959
flat angles P-C4'-P energy: -21.452
tors. eta vs tors. theta energy: -47.131
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 361
Temperature: 1.150000
Total energy: -520.130245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.130245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.270723 (E_RNA)
where:
Base-Base interactions energy: -377.520
where: short stacking energy: -151.669
Base-Backbone interact. energy: -0.003
local terms energy: -142.747314
where:
bonds (distance) C4'-P energy: -21.734
bonds (distance) P-C4' energy: -26.004
flat angles C4'-P-C4' energy: -28.719
flat angles P-C4'-P energy: -19.192
tors. eta vs tors. theta energy: -47.098
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: 7, replica: 3
=====================================
Write number: 361
Temperature: 1.200000
Total energy: -525.840081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.840081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.460241 (E_RNA)
where:
Base-Base interactions energy: -374.702
where: short stacking energy: -141.226
Base-Backbone interact. energy: -0.165
local terms energy: -151.592967
where:
bonds (distance) C4'-P energy: -31.500
bonds (distance) P-C4' energy: -26.492
flat angles C4'-P-C4' energy: -29.062
flat angles P-C4'-P energy: -20.709
tors. eta vs tors. theta energy: -43.830
Dist. restrs. and SS energy: 0.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 361
Temperature: 1.250000
Total energy: -498.541637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.541637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.942702 (E_RNA)
where:
Base-Base interactions energy: -362.675
where: short stacking energy: -148.551
Base-Backbone interact. energy: -0.167
local terms energy: -136.100627
where:
bonds (distance) C4'-P energy: -21.293
bonds (distance) P-C4' energy: -18.273
flat angles C4'-P-C4' energy: -31.542
flat angles P-C4'-P energy: -17.215
tors. eta vs tors. theta energy: -47.778
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 361
Temperature: 1.300000
Total energy: -497.325982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.325982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.604578 (E_RNA)
where:
Base-Base interactions energy: -355.957
where: short stacking energy: -137.343
Base-Backbone interact. energy: -0.001
local terms energy: -141.646939
where:
bonds (distance) C4'-P energy: -24.003
bonds (distance) P-C4' energy: -28.725
flat angles C4'-P-C4' energy: -28.801
flat angles P-C4'-P energy: -18.479
tors. eta vs tors. theta energy: -41.638
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 361
Temperature: 1.350000
Total energy: -506.334605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.334605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.672718 (E_RNA)
where:
Base-Base interactions energy: -365.617
where: short stacking energy: -143.474
Base-Backbone interact. energy: 2.263
local terms energy: -143.318772
where:
bonds (distance) C4'-P energy: -23.945
bonds (distance) P-C4' energy: -22.243
flat angles C4'-P-C4' energy: -25.688
flat angles P-C4'-P energy: -23.366
tors. eta vs tors. theta energy: -48.076
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 362
Temperature: 0.900000
Total energy: -566.166443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.166443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.307765 (E_RNA)
where:
Base-Base interactions energy: -404.248
where: short stacking energy: -158.330
Base-Backbone interact. energy: -0.007
local terms energy: -162.053081
where:
bonds (distance) C4'-P energy: -25.967
bonds (distance) P-C4' energy: -31.066
flat angles C4'-P-C4' energy: -33.601
flat angles P-C4'-P energy: -22.865
tors. eta vs tors. theta energy: -48.554
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 362
Temperature: 0.950000
Total energy: -550.824639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.824639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.062022 (E_RNA)
where:
Base-Base interactions energy: -388.758
where: short stacking energy: -151.947
Base-Backbone interact. energy: -0.011
local terms energy: -162.293012
where:
bonds (distance) C4'-P energy: -28.259
bonds (distance) P-C4' energy: -31.738
flat angles C4'-P-C4' energy: -28.812
flat angles P-C4'-P energy: -25.769
tors. eta vs tors. theta energy: -47.715
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 362
Temperature: 1.000000
Total energy: -551.560371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.560371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.752715 (E_RNA)
where:
Base-Base interactions energy: -393.423
where: short stacking energy: -153.269
Base-Backbone interact. energy: -0.004
local terms energy: -158.325704
where:
bonds (distance) C4'-P energy: -21.565
bonds (distance) P-C4' energy: -27.613
flat angles C4'-P-C4' energy: -32.488
flat angles P-C4'-P energy: -23.990
tors. eta vs tors. theta energy: -52.669
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 362
Temperature: 1.050000
Total energy: -549.844314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.844314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.346885 (E_RNA)
where:
Base-Base interactions energy: -385.409
where: short stacking energy: -150.023
Base-Backbone interact. energy: -0.412
local terms energy: -164.525587
where:
bonds (distance) C4'-P energy: -31.276
bonds (distance) P-C4' energy: -27.257
flat angles C4'-P-C4' energy: -30.547
flat angles P-C4'-P energy: -26.537
tors. eta vs tors. theta energy: -48.907
Dist. restrs. and SS energy: 0.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 362
Temperature: 1.100000
Total energy: -538.086667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.086667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.308343 (E_RNA)
where:
Base-Base interactions energy: -386.120
where: short stacking energy: -153.686
Base-Backbone interact. energy: -0.003
local terms energy: -154.657521
where:
bonds (distance) C4'-P energy: -28.810
bonds (distance) P-C4' energy: -29.116
flat angles C4'-P-C4' energy: -32.514
flat angles P-C4'-P energy: -18.510
tors. eta vs tors. theta energy: -45.707
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.472 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 362
Temperature: 1.150000
Total energy: -525.474660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.474660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.766740 (E_RNA)
where:
Base-Base interactions energy: -381.563
where: short stacking energy: -146.720
Base-Backbone interact. energy: -0.752
local terms energy: -146.677197
where:
bonds (distance) C4'-P energy: -19.951
bonds (distance) P-C4' energy: -30.007
flat angles C4'-P-C4' energy: -30.358
flat angles P-C4'-P energy: -19.163
tors. eta vs tors. theta energy: -47.198
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.226 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 362
Temperature: 1.200000
Total energy: -526.186615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.186615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.372303 (E_RNA)
where:
Base-Base interactions energy: -372.588
where: short stacking energy: -148.584
Base-Backbone interact. energy: -0.003
local terms energy: -153.781032
where:
bonds (distance) C4'-P energy: -26.741
bonds (distance) P-C4' energy: -25.813
flat angles C4'-P-C4' energy: -31.010
flat angles P-C4'-P energy: -24.275
tors. eta vs tors. theta energy: -45.942
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 362
Temperature: 1.250000
Total energy: -492.890835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.890835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.761161 (E_RNA)
where:
Base-Base interactions energy: -355.197
where: short stacking energy: -144.542
Base-Backbone interact. energy: 0.040
local terms energy: -138.604140
where:
bonds (distance) C4'-P energy: -23.261
bonds (distance) P-C4' energy: -31.678
flat angles C4'-P-C4' energy: -29.597
flat angles P-C4'-P energy: -12.475
tors. eta vs tors. theta energy: -41.594
Dist. restrs. and SS energy: 0.870 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 362
Temperature: 1.300000
Total energy: -511.702746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.702746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.869839 (E_RNA)
where:
Base-Base interactions energy: -370.295
where: short stacking energy: -141.316
Base-Backbone interact. energy: -0.290
local terms energy: -141.284325
where:
bonds (distance) C4'-P energy: -24.723
bonds (distance) P-C4' energy: -23.717
flat angles C4'-P-C4' energy: -26.045
flat angles P-C4'-P energy: -20.481
tors. eta vs tors. theta energy: -46.318
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 362
Temperature: 1.350000
Total energy: -503.072304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.072304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.432268 (E_RNA)
where:
Base-Base interactions energy: -368.616
where: short stacking energy: -142.483
Base-Backbone interact. energy: -0.012
local terms energy: -134.803668
where:
bonds (distance) C4'-P energy: -18.148
bonds (distance) P-C4' energy: -22.803
flat angles C4'-P-C4' energy: -29.359
flat angles P-C4'-P energy: -18.668
tors. eta vs tors. theta energy: -45.825
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 363
Temperature: 0.900000
Total energy: -565.300256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.300256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.440926 (E_RNA)
where:
Base-Base interactions energy: -400.225
where: short stacking energy: -159.261
Base-Backbone interact. energy: -0.018
local terms energy: -165.197694
where:
bonds (distance) C4'-P energy: -29.582
bonds (distance) P-C4' energy: -27.959
flat angles C4'-P-C4' energy: -32.553
flat angles P-C4'-P energy: -25.425
tors. eta vs tors. theta energy: -49.678
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 363
Temperature: 0.950000
Total energy: -556.007216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.007216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.140916 (E_RNA)
where:
Base-Base interactions energy: -395.692
where: short stacking energy: -153.730
Base-Backbone interact. energy: -0.021
local terms energy: -160.428234
where:
bonds (distance) C4'-P energy: -27.070
bonds (distance) P-C4' energy: -27.019
flat angles C4'-P-C4' energy: -32.382
flat angles P-C4'-P energy: -25.194
tors. eta vs tors. theta energy: -48.763
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 363
Temperature: 1.000000
Total energy: -554.564199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.564199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.714845 (E_RNA)
where:
Base-Base interactions energy: -402.880
where: short stacking energy: -153.805
Base-Backbone interact. energy: -0.001
local terms energy: -151.834718
where:
bonds (distance) C4'-P energy: -27.758
bonds (distance) P-C4' energy: -18.095
flat angles C4'-P-C4' energy: -33.244
flat angles P-C4'-P energy: -26.065
tors. eta vs tors. theta energy: -46.673
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: 4, replica: 7
=====================================
Write number: 363
Temperature: 1.050000
Total energy: -562.751505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.751505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.002866 (E_RNA)
where:
Base-Base interactions energy: -399.111
where: short stacking energy: -160.149
Base-Backbone interact. energy: -0.001
local terms energy: -163.891458
where:
bonds (distance) C4'-P energy: -27.852
bonds (distance) P-C4' energy: -28.313
flat angles C4'-P-C4' energy: -33.973
flat angles P-C4'-P energy: -23.545
tors. eta vs tors. theta energy: -50.209
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: 5, replica: 6
=====================================
Write number: 363
Temperature: 1.100000
Total energy: -526.019695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.019695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.306898 (E_RNA)
where:
Base-Base interactions energy: -377.402
where: short stacking energy: -146.194
Base-Backbone interact. energy: -0.446
local terms energy: -148.458463
where:
bonds (distance) C4'-P energy: -25.855
bonds (distance) P-C4' energy: -24.865
flat angles C4'-P-C4' energy: -27.841
flat angles P-C4'-P energy: -22.761
tors. eta vs tors. theta energy: -47.137
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 363
Temperature: 1.150000
Total energy: -525.622150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.622150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.125112 (E_RNA)
where:
Base-Base interactions energy: -373.301
where: short stacking energy: -147.806
Base-Backbone interact. energy: -0.000
local terms energy: -152.824139
where:
bonds (distance) C4'-P energy: -26.124
bonds (distance) P-C4' energy: -23.013
flat angles C4'-P-C4' energy: -33.258
flat angles P-C4'-P energy: -23.053
tors. eta vs tors. theta energy: -47.376
Dist. restrs. and SS energy: 0.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 363
Temperature: 1.200000
Total energy: -511.730742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.730742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.065511 (E_RNA)
where:
Base-Base interactions energy: -387.401
where: short stacking energy: -153.178
Base-Backbone interact. energy: 0.218
local terms energy: -125.897627
where:
bonds (distance) C4'-P energy: -19.077
bonds (distance) P-C4' energy: -13.748
flat angles C4'-P-C4' energy: -30.362
flat angles P-C4'-P energy: -16.285
tors. eta vs tors. theta energy: -46.425
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.015 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 363
Temperature: 1.250000
Total energy: -513.243078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.243078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.710639 (E_RNA)
where:
Base-Base interactions energy: -368.152
where: short stacking energy: -145.736
Base-Backbone interact. energy: -0.415
local terms energy: -145.343764
where:
bonds (distance) C4'-P energy: -29.524
bonds (distance) P-C4' energy: -19.883
flat angles C4'-P-C4' energy: -27.685
flat angles P-C4'-P energy: -22.944
tors. eta vs tors. theta energy: -45.307
Dist. restrs. and SS energy: 0.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 363
Temperature: 1.300000
Total energy: -482.801168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.801168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.620466 (E_RNA)
where:
Base-Base interactions energy: -347.886
where: short stacking energy: -131.233
Base-Backbone interact. energy: 2.059
local terms energy: -137.793611
where:
bonds (distance) C4'-P energy: -16.264
bonds (distance) P-C4' energy: -30.902
flat angles C4'-P-C4' energy: -26.184
flat angles P-C4'-P energy: -23.155
tors. eta vs tors. theta energy: -41.288
Dist. restrs. and SS energy: 0.819 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 363
Temperature: 1.350000
Total energy: -497.569020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.569020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.744211 (E_RNA)
where:
Base-Base interactions energy: -359.114
where: short stacking energy: -141.716
Base-Backbone interact. energy: -0.040
local terms energy: -138.590517
where:
bonds (distance) C4'-P energy: -16.004
bonds (distance) P-C4' energy: -26.316
flat angles C4'-P-C4' energy: -26.427
flat angles P-C4'-P energy: -22.702
tors. eta vs tors. theta energy: -47.141
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 364
Temperature: 0.900000
Total energy: -567.167002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.167002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.432905 (E_RNA)
where:
Base-Base interactions energy: -401.950
where: short stacking energy: -158.704
Base-Backbone interact. energy: -0.330
local terms energy: -165.152423
where:
bonds (distance) C4'-P energy: -26.790
bonds (distance) P-C4' energy: -30.009
flat angles C4'-P-C4' energy: -34.712
flat angles P-C4'-P energy: -23.839
tors. eta vs tors. theta energy: -49.802
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 364
Temperature: 0.950000
Total energy: -550.779657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.779657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.003713 (E_RNA)
where:
Base-Base interactions energy: -396.765
where: short stacking energy: -157.624
Base-Backbone interact. energy: -0.285
local terms energy: -154.703877
where:
bonds (distance) C4'-P energy: -27.199
bonds (distance) P-C4' energy: -28.077
flat angles C4'-P-C4' energy: -29.395
flat angles P-C4'-P energy: -23.206
tors. eta vs tors. theta energy: -46.826
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.750 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 364
Temperature: 1.000000
Total energy: -546.535647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.535647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.702177 (E_RNA)
where:
Base-Base interactions energy: -394.594
where: short stacking energy: -162.179
Base-Backbone interact. energy: -0.123
local terms energy: -151.984452
where:
bonds (distance) C4'-P energy: -29.532
bonds (distance) P-C4' energy: -23.826
flat angles C4'-P-C4' energy: -26.760
flat angles P-C4'-P energy: -22.657
tors. eta vs tors. theta energy: -49.209
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 364
Temperature: 1.050000
Total energy: -530.962537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.962537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.145770 (E_RNA)
where:
Base-Base interactions energy: -388.413
where: short stacking energy: -158.269
Base-Backbone interact. energy: 0.633
local terms energy: -144.462973
where:
bonds (distance) C4'-P energy: -22.874
bonds (distance) P-C4' energy: -24.682
flat angles C4'-P-C4' energy: -30.727
flat angles P-C4'-P energy: -19.320
tors. eta vs tors. theta energy: -46.861
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.097 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 364
Temperature: 1.100000
Total energy: -543.372635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.372635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.495852 (E_RNA)
where:
Base-Base interactions energy: -389.745
where: short stacking energy: -153.896
Base-Backbone interact. energy: 0.013
local terms energy: -156.801321
where:
bonds (distance) C4'-P energy: -19.540
bonds (distance) P-C4' energy: -27.153
flat angles C4'-P-C4' energy: -34.744
flat angles P-C4'-P energy: -23.374
tors. eta vs tors. theta energy: -51.991
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.037 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 364
Temperature: 1.150000
Total energy: -521.906220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.906220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.149520 (E_RNA)
where:
Base-Base interactions energy: -376.357
where: short stacking energy: -148.032
Base-Backbone interact. energy: -0.000
local terms energy: -145.792135
where:
bonds (distance) C4'-P energy: -23.448
bonds (distance) P-C4' energy: -29.566
flat angles C4'-P-C4' energy: -30.828
flat angles P-C4'-P energy: -15.784
tors. eta vs tors. theta energy: -46.166
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 364
Temperature: 1.200000
Total energy: -515.914488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.914488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.526852 (E_RNA)
where:
Base-Base interactions energy: -365.159
where: short stacking energy: -146.879
Base-Backbone interact. energy: -0.238
local terms energy: -153.122004
where:
bonds (distance) C4'-P energy: -28.198
bonds (distance) P-C4' energy: -21.150
flat angles C4'-P-C4' energy: -30.928
flat angles P-C4'-P energy: -24.381
tors. eta vs tors. theta energy: -48.464
Dist. restrs. and SS energy: 1.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.992 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 364
Temperature: 1.250000
Total energy: -515.291210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.291210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.601746 (E_RNA)
where:
Base-Base interactions energy: -368.901
where: short stacking energy: -139.190
Base-Backbone interact. energy: -0.116
local terms energy: -147.645672
where:
bonds (distance) C4'-P energy: -23.542
bonds (distance) P-C4' energy: -27.024
flat angles C4'-P-C4' energy: -33.853
flat angles P-C4'-P energy: -20.160
tors. eta vs tors. theta energy: -43.067
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.061 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 364
Temperature: 1.300000
Total energy: -529.048449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.048449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.791395 (E_RNA)
where:
Base-Base interactions energy: -384.396
where: short stacking energy: -152.825
Base-Backbone interact. energy: -0.009
local terms energy: -145.385567
where:
bonds (distance) C4'-P energy: -22.607
bonds (distance) P-C4' energy: -24.814
flat angles C4'-P-C4' energy: -31.152
flat angles P-C4'-P energy: -19.355
tors. eta vs tors. theta energy: -47.458
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: 10, replica: 9
=====================================
Write number: 364
Temperature: 1.350000
Total energy: -491.487734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.487734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.024030 (E_RNA)
where:
Base-Base interactions energy: -355.499
where: short stacking energy: -139.506
Base-Backbone interact. energy: -0.199
local terms energy: -136.326250
where:
bonds (distance) C4'-P energy: -21.656
bonds (distance) P-C4' energy: -28.166
flat angles C4'-P-C4' energy: -24.306
flat angles P-C4'-P energy: -18.499
tors. eta vs tors. theta energy: -43.699
Dist. restrs. and SS energy: 0.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 365
Temperature: 0.900000
Total energy: -566.469251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.469251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.555813 (E_RNA)
where:
Base-Base interactions energy: -411.502
where: short stacking energy: -163.598
Base-Backbone interact. energy: -0.240
local terms energy: -155.768964
where:
bonds (distance) C4'-P energy: -26.907
bonds (distance) P-C4' energy: -25.115
flat angles C4'-P-C4' energy: -30.798
flat angles P-C4'-P energy: -23.879
tors. eta vs tors. theta energy: -49.070
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.955 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 365
Temperature: 0.950000
Total energy: -562.817401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.817401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.026525 (E_RNA)
where:
Base-Base interactions energy: -400.133
where: short stacking energy: -162.598
Base-Backbone interact. energy: -0.001
local terms energy: -162.892427
where:
bonds (distance) C4'-P energy: -30.308
bonds (distance) P-C4' energy: -32.150
flat angles C4'-P-C4' energy: -31.887
flat angles P-C4'-P energy: -21.381
tors. eta vs tors. theta energy: -47.167
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 365
Temperature: 1.000000
Total energy: -551.320032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.320032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.485394 (E_RNA)
where:
Base-Base interactions energy: -391.737
where: short stacking energy: -153.351
Base-Backbone interact. energy: -0.284
local terms energy: -160.430077
where:
bonds (distance) C4'-P energy: -25.235
bonds (distance) P-C4' energy: -27.803
flat angles C4'-P-C4' energy: -33.563
flat angles P-C4'-P energy: -23.158
tors. eta vs tors. theta energy: -50.671
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.966 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 365
Temperature: 1.050000
Total energy: -556.973298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.973298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.606610 (E_RNA)
where:
Base-Base interactions energy: -396.487
where: short stacking energy: -159.068
Base-Backbone interact. energy: -0.272
local terms energy: -161.241592
where:
bonds (distance) C4'-P energy: -25.413
bonds (distance) P-C4' energy: -31.690
flat angles C4'-P-C4' energy: -32.977
flat angles P-C4'-P energy: -22.577
tors. eta vs tors. theta energy: -48.585
Dist. restrs. and SS energy: 0.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 365
Temperature: 1.100000
Total energy: -534.748705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.748705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.230355 (E_RNA)
where:
Base-Base interactions energy: -387.381
where: short stacking energy: -153.864
Base-Backbone interact. energy: -0.006
local terms energy: -147.842735
where:
bonds (distance) C4'-P energy: -20.237
bonds (distance) P-C4' energy: -30.504
flat angles C4'-P-C4' energy: -30.607
flat angles P-C4'-P energy: -20.376
tors. eta vs tors. theta energy: -46.119
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 365
Temperature: 1.150000
Total energy: -523.812697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.812697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.241050 (E_RNA)
where:
Base-Base interactions energy: -376.477
where: short stacking energy: -146.761
Base-Backbone interact. energy: -0.001
local terms energy: -148.833749
where:
bonds (distance) C4'-P energy: -23.412
bonds (distance) P-C4' energy: -28.503
flat angles C4'-P-C4' energy: -29.745
flat angles P-C4'-P energy: -23.021
tors. eta vs tors. theta energy: -44.153
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.071 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 365
Temperature: 1.200000
Total energy: -516.780426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.780426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.518219 (E_RNA)
where:
Base-Base interactions energy: -375.821
where: short stacking energy: -149.440
Base-Backbone interact. energy: 0.122
local terms energy: -145.558473
where:
bonds (distance) C4'-P energy: -21.351
bonds (distance) P-C4' energy: -24.012
flat angles C4'-P-C4' energy: -28.587
flat angles P-C4'-P energy: -21.602
tors. eta vs tors. theta energy: -50.007
Dist. restrs. and SS energy: 0.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.739 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 365
Temperature: 1.250000
Total energy: -516.825015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.825015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.126241 (E_RNA)
where:
Base-Base interactions energy: -365.202
where: short stacking energy: -145.848
Base-Backbone interact. energy: -0.218
local terms energy: -151.706246
where:
bonds (distance) C4'-P energy: -20.977
bonds (distance) P-C4' energy: -28.277
flat angles C4'-P-C4' energy: -32.504
flat angles P-C4'-P energy: -21.216
tors. eta vs tors. theta energy: -48.733
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: 9, replica: 2
=====================================
Write number: 365
Temperature: 1.300000
Total energy: -503.655575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.655575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.259029 (E_RNA)
where:
Base-Base interactions energy: -363.011
where: short stacking energy: -138.882
Base-Backbone interact. energy: -0.004
local terms energy: -141.244054
where:
bonds (distance) C4'-P energy: -25.704
bonds (distance) P-C4' energy: -18.578
flat angles C4'-P-C4' energy: -30.513
flat angles P-C4'-P energy: -17.703
tors. eta vs tors. theta energy: -48.746
Dist. restrs. and SS energy: 0.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 365
Temperature: 1.350000
Total energy: -486.702243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.702243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.985303 (E_RNA)
where:
Base-Base interactions energy: -360.966
where: short stacking energy: -134.609
Base-Backbone interact. energy: -0.059
local terms energy: -125.959558
where:
bonds (distance) C4'-P energy: -22.940
bonds (distance) P-C4' energy: -21.375
flat angles C4'-P-C4' energy: -24.885
flat angles P-C4'-P energy: -13.996
tors. eta vs tors. theta energy: -42.764
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: 1, replica: 7
=====================================
Write number: 366
Temperature: 0.900000
Total energy: -565.430871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.430871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.640674 (E_RNA)
where:
Base-Base interactions energy: -399.420
where: short stacking energy: -158.756
Base-Backbone interact. energy: -0.001
local terms energy: -166.219313
where:
bonds (distance) C4'-P energy: -28.882
bonds (distance) P-C4' energy: -28.692
flat angles C4'-P-C4' energy: -31.869
flat angles P-C4'-P energy: -24.838
tors. eta vs tors. theta energy: -51.938
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 366
Temperature: 0.950000
Total energy: -556.996494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.996494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.356679 (E_RNA)
where:
Base-Base interactions energy: -394.912
where: short stacking energy: -155.559
Base-Backbone interact. energy: -0.001
local terms energy: -162.443838
where:
bonds (distance) C4'-P energy: -25.630
bonds (distance) P-C4' energy: -31.632
flat angles C4'-P-C4' energy: -30.273
flat angles P-C4'-P energy: -22.890
tors. eta vs tors. theta energy: -52.018
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 366
Temperature: 1.000000
Total energy: -559.384247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.384247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.598728 (E_RNA)
where:
Base-Base interactions energy: -392.316
where: short stacking energy: -158.524
Base-Backbone interact. energy: -0.005
local terms energy: -167.277820
where:
bonds (distance) C4'-P energy: -28.959
bonds (distance) P-C4' energy: -29.272
flat angles C4'-P-C4' energy: -34.877
flat angles P-C4'-P energy: -24.161
tors. eta vs tors. theta energy: -50.010
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 366
Temperature: 1.050000
Total energy: -550.819987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.819987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.285682 (E_RNA)
where:
Base-Base interactions energy: -393.424
where: short stacking energy: -156.881
Base-Backbone interact. energy: -0.002
local terms energy: -157.953395
where:
bonds (distance) C4'-P energy: -24.896
bonds (distance) P-C4' energy: -30.051
flat angles C4'-P-C4' energy: -30.723
flat angles P-C4'-P energy: -25.769
tors. eta vs tors. theta energy: -46.515
Dist. restrs. and SS energy: 0.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 366
Temperature: 1.100000
Total energy: -524.817805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.817805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.056522 (E_RNA)
where:
Base-Base interactions energy: -382.468
where: short stacking energy: -147.307
Base-Backbone interact. energy: -0.001
local terms energy: -142.588358
where:
bonds (distance) C4'-P energy: -20.357
bonds (distance) P-C4' energy: -21.459
flat angles C4'-P-C4' energy: -30.206
flat angles P-C4'-P energy: -23.218
tors. eta vs tors. theta energy: -47.347
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 366
Temperature: 1.150000
Total energy: -534.710907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.710907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.199463 (E_RNA)
where:
Base-Base interactions energy: -382.448
where: short stacking energy: -152.768
Base-Backbone interact. energy: -0.137
local terms energy: -152.613857
where:
bonds (distance) C4'-P energy: -25.632
bonds (distance) P-C4' energy: -32.229
flat angles C4'-P-C4' energy: -25.138
flat angles P-C4'-P energy: -22.613
tors. eta vs tors. theta energy: -47.002
Dist. restrs. and SS energy: 0.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 366
Temperature: 1.200000
Total energy: -507.469371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.469371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.165673 (E_RNA)
where:
Base-Base interactions energy: -382.982
where: short stacking energy: -150.481
Base-Backbone interact. energy: -0.052
local terms energy: -126.663653
where:
bonds (distance) C4'-P energy: -21.693
bonds (distance) P-C4' energy: -13.708
flat angles C4'-P-C4' energy: -27.997
flat angles P-C4'-P energy: -19.841
tors. eta vs tors. theta energy: -43.424
Dist. restrs. and SS energy: 0.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.532 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 366
Temperature: 1.250000
Total energy: -504.734258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.734258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.181606 (E_RNA)
where:
Base-Base interactions energy: -368.471
where: short stacking energy: -140.430
Base-Backbone interact. energy: -0.026
local terms energy: -137.033437
where:
bonds (distance) C4'-P energy: -25.556
bonds (distance) P-C4' energy: -19.190
flat angles C4'-P-C4' energy: -27.592
flat angles P-C4'-P energy: -21.904
tors. eta vs tors. theta energy: -42.791
Dist. restrs. and SS energy: 0.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 366
Temperature: 1.300000
Total energy: -513.896796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.896796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.147796 (E_RNA)
where:
Base-Base interactions energy: -371.763
where: short stacking energy: -147.257
Base-Backbone interact. energy: -0.042
local terms energy: -143.408975
where:
bonds (distance) C4'-P energy: -26.705
bonds (distance) P-C4' energy: -15.355
flat angles C4'-P-C4' energy: -30.824
flat angles P-C4'-P energy: -23.563
tors. eta vs tors. theta energy: -46.963
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.067 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 366
Temperature: 1.350000
Total energy: -491.347999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.347999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.732609 (E_RNA)
where:
Base-Base interactions energy: -362.261
where: short stacking energy: -136.092
Base-Backbone interact. energy: -0.034
local terms energy: -130.088272
where:
bonds (distance) C4'-P energy: -18.520
bonds (distance) P-C4' energy: -19.092
flat angles C4'-P-C4' energy: -29.364
flat angles P-C4'-P energy: -19.429
tors. eta vs tors. theta energy: -43.682
Dist. restrs. and SS energy: 0.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.650 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 367
Temperature: 0.900000
Total energy: -568.412427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.412427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.690442 (E_RNA)
where:
Base-Base interactions energy: -402.979
where: short stacking energy: -153.494
Base-Backbone interact. energy: -0.002
local terms energy: -165.709105
where:
bonds (distance) C4'-P energy: -27.430
bonds (distance) P-C4' energy: -29.823
flat angles C4'-P-C4' energy: -35.341
flat angles P-C4'-P energy: -21.876
tors. eta vs tors. theta energy: -51.240
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 367
Temperature: 0.950000
Total energy: -553.955921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.955921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.391331 (E_RNA)
where:
Base-Base interactions energy: -393.413
where: short stacking energy: -159.852
Base-Backbone interact. energy: -0.001
local terms energy: -161.156118
where:
bonds (distance) C4'-P energy: -28.938
bonds (distance) P-C4' energy: -30.509
flat angles C4'-P-C4' energy: -32.039
flat angles P-C4'-P energy: -21.799
tors. eta vs tors. theta energy: -47.870
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 367
Temperature: 1.000000
Total energy: -536.045752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.045752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.348039 (E_RNA)
where:
Base-Base interactions energy: -386.027
where: short stacking energy: -146.703
Base-Backbone interact. energy: -0.190
local terms energy: -150.131666
where:
bonds (distance) C4'-P energy: -25.435
bonds (distance) P-C4' energy: -23.557
flat angles C4'-P-C4' energy: -30.808
flat angles P-C4'-P energy: -26.322
tors. eta vs tors. theta energy: -44.009
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: 4, replica: 3
=====================================
Write number: 367
Temperature: 1.050000
Total energy: -537.595996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.595996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.847156 (E_RNA)
where:
Base-Base interactions energy: -385.448
where: short stacking energy: -149.650
Base-Backbone interact. energy: -0.006
local terms energy: -152.392665
where:
bonds (distance) C4'-P energy: -24.297
bonds (distance) P-C4' energy: -27.239
flat angles C4'-P-C4' energy: -28.410
flat angles P-C4'-P energy: -25.797
tors. eta vs tors. theta energy: -46.649
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: 5, replica: 10
=====================================
Write number: 367
Temperature: 1.100000
Total energy: -526.618982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.618982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.935409 (E_RNA)
where:
Base-Base interactions energy: -379.628
where: short stacking energy: -146.022
Base-Backbone interact. energy: -0.283
local terms energy: -147.198750
where:
bonds (distance) C4'-P energy: -14.574
bonds (distance) P-C4' energy: -32.887
flat angles C4'-P-C4' energy: -29.279
flat angles P-C4'-P energy: -24.188
tors. eta vs tors. theta energy: -46.271
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 367
Temperature: 1.150000
Total energy: -536.155573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.155573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.290278 (E_RNA)
where:
Base-Base interactions energy: -388.195
where: short stacking energy: -155.725
Base-Backbone interact. energy: -0.003
local terms energy: -148.091753
where:
bonds (distance) C4'-P energy: -24.993
bonds (distance) P-C4' energy: -21.180
flat angles C4'-P-C4' energy: -32.214
flat angles P-C4'-P energy: -21.210
tors. eta vs tors. theta energy: -48.495
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 367
Temperature: 1.200000
Total energy: -531.191564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.191564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.494826 (E_RNA)
where:
Base-Base interactions energy: -376.087
where: short stacking energy: -152.166
Base-Backbone interact. energy: -0.002
local terms energy: -155.799861
where:
bonds (distance) C4'-P energy: -22.784
bonds (distance) P-C4' energy: -27.962
flat angles C4'-P-C4' energy: -29.913
flat angles P-C4'-P energy: -24.201
tors. eta vs tors. theta energy: -50.939
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 367
Temperature: 1.250000
Total energy: -514.000421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.000421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.234392 (E_RNA)
where:
Base-Base interactions energy: -370.551
where: short stacking energy: -147.921
Base-Backbone interact. energy: -0.065
local terms energy: -144.048864
where:
bonds (distance) C4'-P energy: -24.998
bonds (distance) P-C4' energy: -17.691
flat angles C4'-P-C4' energy: -32.972
flat angles P-C4'-P energy: -21.138
tors. eta vs tors. theta energy: -47.250
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 367
Temperature: 1.300000
Total energy: -494.545229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.545229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.745598 (E_RNA)
where:
Base-Base interactions energy: -364.656
where: short stacking energy: -145.636
Base-Backbone interact. energy: -0.248
local terms energy: -129.841029
where:
bonds (distance) C4'-P energy: -19.809
bonds (distance) P-C4' energy: -20.623
flat angles C4'-P-C4' energy: -28.108
flat angles P-C4'-P energy: -12.064
tors. eta vs tors. theta energy: -49.237
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 367
Temperature: 1.350000
Total energy: -495.829267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.829267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.923432 (E_RNA)
where:
Base-Base interactions energy: -365.753
where: short stacking energy: -138.211
Base-Backbone interact. energy: -0.305
local terms energy: -129.865566
where:
bonds (distance) C4'-P energy: -18.962
bonds (distance) P-C4' energy: -16.653
flat angles C4'-P-C4' energy: -26.803
flat angles P-C4'-P energy: -22.556
tors. eta vs tors. theta energy: -44.891
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: 1, replica: 7
=====================================
Write number: 368
Temperature: 0.900000
Total energy: -567.078376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.078376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.269465 (E_RNA)
where:
Base-Base interactions energy: -396.966
where: short stacking energy: -157.627
Base-Backbone interact. energy: -0.051
local terms energy: -170.251739
where:
bonds (distance) C4'-P energy: -29.715
bonds (distance) P-C4' energy: -34.070
flat angles C4'-P-C4' energy: -32.872
flat angles P-C4'-P energy: -25.531
tors. eta vs tors. theta energy: -48.064
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 368
Temperature: 0.950000
Total energy: -563.729466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.729466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.841425 (E_RNA)
where:
Base-Base interactions energy: -401.628
where: short stacking energy: -160.737
Base-Backbone interact. energy: 0.026
local terms energy: -162.239691
where:
bonds (distance) C4'-P energy: -23.673
bonds (distance) P-C4' energy: -29.877
flat angles C4'-P-C4' energy: -34.635
flat angles P-C4'-P energy: -25.497
tors. eta vs tors. theta energy: -48.559
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 368
Temperature: 1.000000
Total energy: -547.997764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.997764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.161648 (E_RNA)
where:
Base-Base interactions energy: -402.180
where: short stacking energy: -159.276
Base-Backbone interact. energy: -0.002
local terms energy: -145.980057
where:
bonds (distance) C4'-P energy: -23.043
bonds (distance) P-C4' energy: -18.857
flat angles C4'-P-C4' energy: -32.600
flat angles P-C4'-P energy: -23.062
tors. eta vs tors. theta energy: -48.418
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 368
Temperature: 1.050000
Total energy: -546.150664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.150664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.802958 (E_RNA)
where:
Base-Base interactions energy: -390.287
where: short stacking energy: -151.891
Base-Backbone interact. energy: -0.000
local terms energy: -156.515444
where:
bonds (distance) C4'-P energy: -26.039
bonds (distance) P-C4' energy: -28.017
flat angles C4'-P-C4' energy: -31.680
flat angles P-C4'-P energy: -22.400
tors. eta vs tors. theta energy: -48.380
Dist. restrs. and SS energy: 0.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 368
Temperature: 1.100000
Total energy: -523.304197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.304197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.978699 (E_RNA)
where:
Base-Base interactions energy: -380.748
where: short stacking energy: -149.684
Base-Backbone interact. energy: -0.016
local terms energy: -143.215254
where:
bonds (distance) C4'-P energy: -19.805
bonds (distance) P-C4' energy: -31.017
flat angles C4'-P-C4' energy: -22.401
flat angles P-C4'-P energy: -22.314
tors. eta vs tors. theta energy: -47.678
Dist. restrs. and SS energy: 0.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 368
Temperature: 1.150000
Total energy: -519.025816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.025816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.288684 (E_RNA)
where:
Base-Base interactions energy: -384.165
where: short stacking energy: -145.180
Base-Backbone interact. energy: 1.981
local terms energy: -137.104580
where:
bonds (distance) C4'-P energy: -25.174
bonds (distance) P-C4' energy: -20.350
flat angles C4'-P-C4' energy: -28.385
flat angles P-C4'-P energy: -18.346
tors. eta vs tors. theta energy: -44.850
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 368
Temperature: 1.200000
Total energy: -503.284125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.284125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.649800 (E_RNA)
where:
Base-Base interactions energy: -348.693
where: short stacking energy: -134.870
Base-Backbone interact. energy: 0.851
local terms energy: -155.807306
where:
bonds (distance) C4'-P energy: -23.347
bonds (distance) P-C4' energy: -28.043
flat angles C4'-P-C4' energy: -32.939
flat angles P-C4'-P energy: -26.659
tors. eta vs tors. theta energy: -44.820
Dist. restrs. and SS energy: 0.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 368
Temperature: 1.250000
Total energy: -518.985687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.985687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.310089 (E_RNA)
where:
Base-Base interactions energy: -382.502
where: short stacking energy: -149.463
Base-Backbone interact. energy: -0.128
local terms energy: -136.680488
where:
bonds (distance) C4'-P energy: -22.590
bonds (distance) P-C4' energy: -25.454
flat angles C4'-P-C4' energy: -32.823
flat angles P-C4'-P energy: -12.225
tors. eta vs tors. theta energy: -43.588
Dist. restrs. and SS energy: 0.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 368
Temperature: 1.300000
Total energy: -493.100893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.100893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.526966 (E_RNA)
where:
Base-Base interactions energy: -354.622
where: short stacking energy: -138.285
Base-Backbone interact. energy: -0.124
local terms energy: -138.781032
where:
bonds (distance) C4'-P energy: -24.716
bonds (distance) P-C4' energy: -25.517
flat angles C4'-P-C4' energy: -29.107
flat angles P-C4'-P energy: -14.748
tors. eta vs tors. theta energy: -44.693
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: 5
=====================================
Write number: 368
Temperature: 1.350000
Total energy: -496.181727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.181727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.314262 (E_RNA)
where:
Base-Base interactions energy: -375.283
where: short stacking energy: -137.925
Base-Backbone interact. energy: -0.346
local terms energy: -120.685627
where:
bonds (distance) C4'-P energy: -15.903
bonds (distance) P-C4' energy: -23.961
flat angles C4'-P-C4' energy: -20.690
flat angles P-C4'-P energy: -14.816
tors. eta vs tors. theta energy: -45.315
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 369
Temperature: 0.900000
Total energy: -565.368215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.368215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.636155 (E_RNA)
where:
Base-Base interactions energy: -402.334
where: short stacking energy: -163.072
Base-Backbone interact. energy: -0.002
local terms energy: -163.300419
where:
bonds (distance) C4'-P energy: -29.539
bonds (distance) P-C4' energy: -30.426
flat angles C4'-P-C4' energy: -31.626
flat angles P-C4'-P energy: -21.790
tors. eta vs tors. theta energy: -49.920
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 369
Temperature: 0.950000
Total energy: -559.513698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.513698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.836636 (E_RNA)
where:
Base-Base interactions energy: -404.382
where: short stacking energy: -155.347
Base-Backbone interact. energy: -0.015
local terms energy: -156.196628
where:
bonds (distance) C4'-P energy: -28.931
bonds (distance) P-C4' energy: -26.056
flat angles C4'-P-C4' energy: -31.833
flat angles P-C4'-P energy: -22.814
tors. eta vs tors. theta energy: -46.563
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.757 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 369
Temperature: 1.000000
Total energy: -553.017628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.017628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.298212 (E_RNA)
where:
Base-Base interactions energy: -391.912
where: short stacking energy: -156.614
Base-Backbone interact. energy: -0.003
local terms energy: -161.383853
where:
bonds (distance) C4'-P energy: -29.662
bonds (distance) P-C4' energy: -28.498
flat angles C4'-P-C4' energy: -31.846
flat angles P-C4'-P energy: -23.998
tors. eta vs tors. theta energy: -47.379
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: 8
=====================================
Write number: 369
Temperature: 1.050000
Total energy: -541.223505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.223505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.567218 (E_RNA)
where:
Base-Base interactions energy: -388.595
where: short stacking energy: -154.827
Base-Backbone interact. energy: -0.002
local terms energy: -152.970494
where:
bonds (distance) C4'-P energy: -25.693
bonds (distance) P-C4' energy: -24.362
flat angles C4'-P-C4' energy: -30.382
flat angles P-C4'-P energy: -23.456
tors. eta vs tors. theta energy: -49.077
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 369
Temperature: 1.100000
Total energy: -526.097324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.097324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.196914 (E_RNA)
where:
Base-Base interactions energy: -378.062
where: short stacking energy: -140.936
Base-Backbone interact. energy: -0.006
local terms energy: -148.685452
where:
bonds (distance) C4'-P energy: -28.421
bonds (distance) P-C4' energy: -24.979
flat angles C4'-P-C4' energy: -21.211
flat angles P-C4'-P energy: -25.798
tors. eta vs tors. theta energy: -48.276
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 369
Temperature: 1.150000
Total energy: -522.229766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.229766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.685114 (E_RNA)
where:
Base-Base interactions energy: -375.874
where: short stacking energy: -143.572
Base-Backbone interact. energy: -0.023
local terms energy: -146.842425
where:
bonds (distance) C4'-P energy: -30.169
bonds (distance) P-C4' energy: -24.940
flat angles C4'-P-C4' energy: -32.075
flat angles P-C4'-P energy: -17.231
tors. eta vs tors. theta energy: -42.428
Dist. restrs. and SS energy: 0.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 369
Temperature: 1.200000
Total energy: -527.059904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.059904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.415545 (E_RNA)
where:
Base-Base interactions energy: -374.566
where: short stacking energy: -148.970
Base-Backbone interact. energy: -0.194
local terms energy: -153.458199
where:
bonds (distance) C4'-P energy: -24.306
bonds (distance) P-C4' energy: -26.583
flat angles C4'-P-C4' energy: -30.784
flat angles P-C4'-P energy: -23.462
tors. eta vs tors. theta energy: -48.323
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.802 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 369
Temperature: 1.250000
Total energy: -510.645801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.645801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.731341 (E_RNA)
where:
Base-Base interactions energy: -370.574
where: short stacking energy: -146.080
Base-Backbone interact. energy: -0.002
local terms energy: -141.155736
where:
bonds (distance) C4'-P energy: -19.905
bonds (distance) P-C4' energy: -24.123
flat angles C4'-P-C4' energy: -31.302
flat angles P-C4'-P energy: -21.139
tors. eta vs tors. theta energy: -44.687
Dist. restrs. and SS energy: 1.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 369
Temperature: 1.300000
Total energy: -505.870571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.870571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.168318 (E_RNA)
where:
Base-Base interactions energy: -370.943
where: short stacking energy: -145.428
Base-Backbone interact. energy: -0.002
local terms energy: -135.222679
where:
bonds (distance) C4'-P energy: -21.094
bonds (distance) P-C4' energy: -16.604
flat angles C4'-P-C4' energy: -27.284
flat angles P-C4'-P energy: -23.466
tors. eta vs tors. theta energy: -46.775
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 369
Temperature: 1.350000
Total energy: -472.686417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.686417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.135747 (E_RNA)
where:
Base-Base interactions energy: -351.328
where: short stacking energy: -136.826
Base-Backbone interact. energy: -0.022
local terms energy: -121.785638
where:
bonds (distance) C4'-P energy: -21.662
bonds (distance) P-C4' energy: -19.388
flat angles C4'-P-C4' energy: -23.314
flat angles P-C4'-P energy: -16.841
tors. eta vs tors. theta energy: -40.580
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 370
Temperature: 0.900000
Total energy: -566.159829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.159829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.214061 (E_RNA)
where:
Base-Base interactions energy: -402.682
where: short stacking energy: -161.843
Base-Backbone interact. energy: -0.003
local terms energy: -163.528932
where:
bonds (distance) C4'-P energy: -24.881
bonds (distance) P-C4' energy: -34.638
flat angles C4'-P-C4' energy: -30.543
flat angles P-C4'-P energy: -23.834
tors. eta vs tors. theta energy: -49.633
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: 7
=====================================
Write number: 370
Temperature: 0.950000
Total energy: -556.702548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.702548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.043222 (E_RNA)
where:
Base-Base interactions energy: -392.030
where: short stacking energy: -156.324
Base-Backbone interact. energy: -0.000
local terms energy: -165.012818
where:
bonds (distance) C4'-P energy: -27.732
bonds (distance) P-C4' energy: -24.634
flat angles C4'-P-C4' energy: -35.036
flat angles P-C4'-P energy: -27.197
tors. eta vs tors. theta energy: -50.413
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: 3, replica: 8
=====================================
Write number: 370
Temperature: 1.000000
Total energy: -556.710700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.710700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.056809 (E_RNA)
where:
Base-Base interactions energy: -404.611
where: short stacking energy: -167.440
Base-Backbone interact. energy: -0.036
local terms energy: -152.408943
where:
bonds (distance) C4'-P energy: -20.782
bonds (distance) P-C4' energy: -21.877
flat angles C4'-P-C4' energy: -35.075
flat angles P-C4'-P energy: -23.012
tors. eta vs tors. theta energy: -51.663
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 370
Temperature: 1.050000
Total energy: -543.841258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.841258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.152287 (E_RNA)
where:
Base-Base interactions energy: -382.325
where: short stacking energy: -150.586
Base-Backbone interact. energy: -0.014
local terms energy: -161.814077
where:
bonds (distance) C4'-P energy: -24.746
bonds (distance) P-C4' energy: -34.524
flat angles C4'-P-C4' energy: -28.201
flat angles P-C4'-P energy: -26.813
tors. eta vs tors. theta energy: -47.531
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 370
Temperature: 1.100000
Total energy: -541.683056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.683056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.953464 (E_RNA)
where:
Base-Base interactions energy: -394.766
where: short stacking energy: -158.549
Base-Backbone interact. energy: -0.072
local terms energy: -147.115941
where:
bonds (distance) C4'-P energy: -25.227
bonds (distance) P-C4' energy: -27.305
flat angles C4'-P-C4' energy: -22.970
flat angles P-C4'-P energy: -23.184
tors. eta vs tors. theta energy: -48.430
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: 10
=====================================
Write number: 370
Temperature: 1.150000
Total energy: -519.282524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.282524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.949826 (E_RNA)
where:
Base-Base interactions energy: -368.018
where: short stacking energy: -151.814
Base-Backbone interact. energy: -0.237
local terms energy: -151.863996
where:
bonds (distance) C4'-P energy: -26.927
bonds (distance) P-C4' energy: -29.390
flat angles C4'-P-C4' energy: -28.056
flat angles P-C4'-P energy: -17.254
tors. eta vs tors. theta energy: -50.237
Dist. restrs. and SS energy: 0.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 370
Temperature: 1.200000
Total energy: -510.300047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.300047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.443419 (E_RNA)
where:
Base-Base interactions energy: -366.597
where: short stacking energy: -142.456
Base-Backbone interact. energy: -0.005
local terms energy: -143.841394
where:
bonds (distance) C4'-P energy: -26.902
bonds (distance) P-C4' energy: -23.496
flat angles C4'-P-C4' energy: -28.402
flat angles P-C4'-P energy: -16.923
tors. eta vs tors. theta energy: -48.118
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 370
Temperature: 1.250000
Total energy: -514.257783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.257783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.686910 (E_RNA)
where:
Base-Base interactions energy: -368.010
where: short stacking energy: -142.673
Base-Backbone interact. energy: -0.024
local terms energy: -147.058377
where:
bonds (distance) C4'-P energy: -25.340
bonds (distance) P-C4' energy: -24.075
flat angles C4'-P-C4' energy: -30.842
flat angles P-C4'-P energy: -21.217
tors. eta vs tors. theta energy: -45.585
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 370
Temperature: 1.300000
Total energy: -492.816359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.816359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.661734 (E_RNA)
where:
Base-Base interactions energy: -359.121
where: short stacking energy: -137.184
Base-Backbone interact. energy: 2.204
local terms energy: -136.828526
where:
bonds (distance) C4'-P energy: -22.667
bonds (distance) P-C4' energy: -19.805
flat angles C4'-P-C4' energy: -30.311
flat angles P-C4'-P energy: -21.857
tors. eta vs tors. theta energy: -42.188
Dist. restrs. and SS energy: 0.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 370
Temperature: 1.350000
Total energy: -491.820279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.820279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.186780 (E_RNA)
where:
Base-Base interactions energy: -364.012
where: short stacking energy: -139.681
Base-Backbone interact. energy: -0.002
local terms energy: -128.172977
where:
bonds (distance) C4'-P energy: -16.450
bonds (distance) P-C4' energy: -27.744
flat angles C4'-P-C4' energy: -30.220
flat angles P-C4'-P energy: -14.535
tors. eta vs tors. theta energy: -39.223
Dist. restrs. and SS energy: 0.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 371
Temperature: 0.900000
Total energy: -572.589197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.589197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.656505 (E_RNA)
where:
Base-Base interactions energy: -410.473
where: short stacking energy: -165.001
Base-Backbone interact. energy: -0.092
local terms energy: -162.091586
where:
bonds (distance) C4'-P energy: -30.847
bonds (distance) P-C4' energy: -26.750
flat angles C4'-P-C4' energy: -32.489
flat angles P-C4'-P energy: -24.289
tors. eta vs tors. theta energy: -47.717
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: 7
=====================================
Write number: 371
Temperature: 0.950000
Total energy: -566.053092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.053092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.260162 (E_RNA)
where:
Base-Base interactions energy: -396.842
where: short stacking energy: -155.376
Base-Backbone interact. energy: -0.004
local terms energy: -169.414082
where:
bonds (distance) C4'-P energy: -30.570
bonds (distance) P-C4' energy: -31.743
flat angles C4'-P-C4' energy: -34.077
flat angles P-C4'-P energy: -23.251
tors. eta vs tors. theta energy: -49.774
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 371
Temperature: 1.000000
Total energy: -559.042682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.042682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.318515 (E_RNA)
where:
Base-Base interactions energy: -395.050
where: short stacking energy: -158.268
Base-Backbone interact. energy: -0.001
local terms energy: -164.267484
where:
bonds (distance) C4'-P energy: -31.854
bonds (distance) P-C4' energy: -30.109
flat angles C4'-P-C4' energy: -28.350
flat angles P-C4'-P energy: -25.169
tors. eta vs tors. theta energy: -48.785
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 371
Temperature: 1.050000
Total energy: -543.166002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.166002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.244124 (E_RNA)
where:
Base-Base interactions energy: -387.307
where: short stacking energy: -147.779
Base-Backbone interact. energy: -0.122
local terms energy: -155.814686
where:
bonds (distance) C4'-P energy: -25.068
bonds (distance) P-C4' energy: -28.901
flat angles C4'-P-C4' energy: -32.099
flat angles P-C4'-P energy: -23.200
tors. eta vs tors. theta energy: -46.547
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 371
Temperature: 1.100000
Total energy: -540.032586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.032586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.609066 (E_RNA)
where:
Base-Base interactions energy: -392.179
where: short stacking energy: -153.086
Base-Backbone interact. energy: -0.921
local terms energy: -147.508835
where:
bonds (distance) C4'-P energy: -23.090
bonds (distance) P-C4' energy: -21.876
flat angles C4'-P-C4' energy: -32.295
flat angles P-C4'-P energy: -21.935
tors. eta vs tors. theta energy: -48.313
Dist. restrs. and SS energy: 0.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 371
Temperature: 1.150000
Total energy: -509.361361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.361361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.887069 (E_RNA)
where:
Base-Base interactions energy: -371.556
where: short stacking energy: -146.206
Base-Backbone interact. energy: -0.660
local terms energy: -138.305765
where:
bonds (distance) C4'-P energy: -13.309
bonds (distance) P-C4' energy: -22.369
flat angles C4'-P-C4' energy: -32.611
flat angles P-C4'-P energy: -24.197
tors. eta vs tors. theta energy: -45.819
Dist. restrs. and SS energy: 0.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 371
Temperature: 1.200000
Total energy: -515.874003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.874003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.260467 (E_RNA)
where:
Base-Base interactions energy: -376.295
where: short stacking energy: -147.317
Base-Backbone interact. energy: -0.013
local terms energy: -139.958230
where:
bonds (distance) C4'-P energy: -17.752
bonds (distance) P-C4' energy: -25.349
flat angles C4'-P-C4' energy: -29.438
flat angles P-C4'-P energy: -20.040
tors. eta vs tors. theta energy: -47.379
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 371
Temperature: 1.250000
Total energy: -512.500435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.500435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.726341 (E_RNA)
where:
Base-Base interactions energy: -377.357
where: short stacking energy: -141.983
Base-Backbone interact. energy: -0.003
local terms energy: -135.366227
where:
bonds (distance) C4'-P energy: -21.507
bonds (distance) P-C4' energy: -15.683
flat angles C4'-P-C4' energy: -33.408
flat angles P-C4'-P energy: -23.155
tors. eta vs tors. theta energy: -41.613
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 371
Temperature: 1.300000
Total energy: -488.521010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.521010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.396744 (E_RNA)
where:
Base-Base interactions energy: -358.566
where: short stacking energy: -132.161
Base-Backbone interact. energy: -0.101
local terms energy: -130.729895
where:
bonds (distance) C4'-P energy: -23.019
bonds (distance) P-C4' energy: -21.314
flat angles C4'-P-C4' energy: -25.110
flat angles P-C4'-P energy: -19.042
tors. eta vs tors. theta energy: -42.244
Dist. restrs. and SS energy: 0.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 371
Temperature: 1.350000
Total energy: -492.304709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.304709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.919488 (E_RNA)
where:
Base-Base interactions energy: -356.660
where: short stacking energy: -138.263
Base-Backbone interact. energy: 0.307
local terms energy: -137.566208
where:
bonds (distance) C4'-P energy: -25.374
bonds (distance) P-C4' energy: -18.708
flat angles C4'-P-C4' energy: -28.968
flat angles P-C4'-P energy: -22.690
tors. eta vs tors. theta energy: -41.827
Dist. restrs. and SS energy: 1.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 372
Temperature: 0.900000
Total energy: -563.679533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.679533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.855994 (E_RNA)
where:
Base-Base interactions energy: -405.685
where: short stacking energy: -160.498
Base-Backbone interact. energy: -0.002
local terms energy: -158.168594
where:
bonds (distance) C4'-P energy: -21.317
bonds (distance) P-C4' energy: -31.539
flat angles C4'-P-C4' energy: -34.685
flat angles P-C4'-P energy: -21.490
tors. eta vs tors. theta energy: -49.137
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 372
Temperature: 0.950000
Total energy: -563.815282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.815282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.907117 (E_RNA)
where:
Base-Base interactions energy: -405.687
where: short stacking energy: -161.244
Base-Backbone interact. energy: -0.000
local terms energy: -158.262170
where:
bonds (distance) C4'-P energy: -24.953
bonds (distance) P-C4' energy: -28.973
flat angles C4'-P-C4' energy: -31.871
flat angles P-C4'-P energy: -24.477
tors. eta vs tors. theta energy: -47.987
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 372
Temperature: 1.000000
Total energy: -552.073346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.073346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.323258 (E_RNA)
where:
Base-Base interactions energy: -396.404
where: short stacking energy: -159.046
Base-Backbone interact. energy: -0.044
local terms energy: -155.875048
where:
bonds (distance) C4'-P energy: -27.500
bonds (distance) P-C4' energy: -30.548
flat angles C4'-P-C4' energy: -32.840
flat angles P-C4'-P energy: -20.854
tors. eta vs tors. theta energy: -44.134
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 372
Temperature: 1.050000
Total energy: -537.891306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.891306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.263137 (E_RNA)
where:
Base-Base interactions energy: -385.918
where: short stacking energy: -153.305
Base-Backbone interact. energy: -0.004
local terms energy: -152.341101
where:
bonds (distance) C4'-P energy: -21.275
bonds (distance) P-C4' energy: -27.812
flat angles C4'-P-C4' energy: -31.593
flat angles P-C4'-P energy: -27.180
tors. eta vs tors. theta energy: -44.481
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 372
Temperature: 1.100000
Total energy: -531.718249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.718249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.843284 (E_RNA)
where:
Base-Base interactions energy: -377.024
where: short stacking energy: -143.730
Base-Backbone interact. energy: -0.052
local terms energy: -154.767669
where:
bonds (distance) C4'-P energy: -29.332
bonds (distance) P-C4' energy: -25.990
flat angles C4'-P-C4' energy: -29.164
flat angles P-C4'-P energy: -24.280
tors. eta vs tors. theta energy: -46.002
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 372
Temperature: 1.150000
Total energy: -515.953906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.953906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.441255 (E_RNA)
where:
Base-Base interactions energy: -375.853
where: short stacking energy: -153.093
Base-Backbone interact. energy: -0.094
local terms energy: -140.494764
where:
bonds (distance) C4'-P energy: -18.348
bonds (distance) P-C4' energy: -20.074
flat angles C4'-P-C4' energy: -32.467
flat angles P-C4'-P energy: -22.053
tors. eta vs tors. theta energy: -47.553
Dist. restrs. and SS energy: 0.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 372
Temperature: 1.200000
Total energy: -521.004022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.004022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.529704 (E_RNA)
where:
Base-Base interactions energy: -376.850
where: short stacking energy: -147.052
Base-Backbone interact. energy: -0.405
local terms energy: -144.275371
where:
bonds (distance) C4'-P energy: -23.375
bonds (distance) P-C4' energy: -26.726
flat angles C4'-P-C4' energy: -32.939
flat angles P-C4'-P energy: -17.643
tors. eta vs tors. theta energy: -43.592
Dist. restrs. and SS energy: 0.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 372
Temperature: 1.250000
Total energy: -512.751951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.751951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.005321 (E_RNA)
where:
Base-Base interactions energy: -371.775
where: short stacking energy: -144.594
Base-Backbone interact. energy: -0.002
local terms energy: -141.228506
where:
bonds (distance) C4'-P energy: -22.634
bonds (distance) P-C4' energy: -23.253
flat angles C4'-P-C4' energy: -29.426
flat angles P-C4'-P energy: -17.938
tors. eta vs tors. theta energy: -47.978
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: 9, replica: 9
=====================================
Write number: 372
Temperature: 1.300000
Total energy: -493.946722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.946722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.686121 (E_RNA)
where:
Base-Base interactions energy: -372.035
where: short stacking energy: -146.571
Base-Backbone interact. energy: 5.256
local terms energy: -127.907391
where:
bonds (distance) C4'-P energy: -16.842
bonds (distance) P-C4' energy: -24.951
flat angles C4'-P-C4' energy: -29.765
flat angles P-C4'-P energy: -14.217
tors. eta vs tors. theta energy: -42.132
Dist. restrs. and SS energy: 0.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 372
Temperature: 1.350000
Total energy: -521.828660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.828660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.978118 (E_RNA)
where:
Base-Base interactions energy: -375.681
where: short stacking energy: -141.736
Base-Backbone interact. energy: -0.027
local terms energy: -146.269923
where:
bonds (distance) C4'-P energy: -26.330
bonds (distance) P-C4' energy: -26.140
flat angles C4'-P-C4' energy: -30.908
flat angles P-C4'-P energy: -18.802
tors. eta vs tors. theta energy: -44.090
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: 1, replica: 7
=====================================
Write number: 373
Temperature: 0.900000
Total energy: -560.585559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.585559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.675381 (E_RNA)
where:
Base-Base interactions energy: -394.844
where: short stacking energy: -158.094
Base-Backbone interact. energy: -0.275
local terms energy: -165.556567
where:
bonds (distance) C4'-P energy: -32.071
bonds (distance) P-C4' energy: -32.158
flat angles C4'-P-C4' energy: -29.055
flat angles P-C4'-P energy: -23.211
tors. eta vs tors. theta energy: -49.062
Dist. restrs. and SS energy: 0.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 373
Temperature: 0.950000
Total energy: -570.474453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.474453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.675245 (E_RNA)
where:
Base-Base interactions energy: -399.192
where: short stacking energy: -154.573
Base-Backbone interact. energy: -0.002
local terms energy: -171.481358
where:
bonds (distance) C4'-P energy: -28.151
bonds (distance) P-C4' energy: -31.199
flat angles C4'-P-C4' energy: -35.005
flat angles P-C4'-P energy: -27.308
tors. eta vs tors. theta energy: -49.818
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 373
Temperature: 1.000000
Total energy: -545.541587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.541587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.725746 (E_RNA)
where:
Base-Base interactions energy: -386.705
where: short stacking energy: -151.797
Base-Backbone interact. energy: -0.134
local terms energy: -158.886858
where:
bonds (distance) C4'-P energy: -27.862
bonds (distance) P-C4' energy: -27.242
flat angles C4'-P-C4' energy: -33.207
flat angles P-C4'-P energy: -26.235
tors. eta vs tors. theta energy: -44.341
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 373
Temperature: 1.050000
Total energy: -540.241154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.241154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.546261 (E_RNA)
where:
Base-Base interactions energy: -390.252
where: short stacking energy: -152.278
Base-Backbone interact. energy: -0.010
local terms energy: -150.450649
where:
bonds (distance) C4'-P energy: -22.694
bonds (distance) P-C4' energy: -25.404
flat angles C4'-P-C4' energy: -30.705
flat angles P-C4'-P energy: -22.020
tors. eta vs tors. theta energy: -49.628
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 373
Temperature: 1.100000
Total energy: -544.155800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.155800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.425206 (E_RNA)
where:
Base-Base interactions energy: -387.802
where: short stacking energy: -151.706
Base-Backbone interact. energy: -0.009
local terms energy: -156.614132
where:
bonds (distance) C4'-P energy: -24.123
bonds (distance) P-C4' energy: -29.207
flat angles C4'-P-C4' energy: -30.980
flat angles P-C4'-P energy: -24.274
tors. eta vs tors. theta energy: -48.031
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 373
Temperature: 1.150000
Total energy: -536.399913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.399913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.523243 (E_RNA)
where:
Base-Base interactions energy: -392.237
where: short stacking energy: -154.869
Base-Backbone interact. energy: -0.166
local terms energy: -145.882236
where:
bonds (distance) C4'-P energy: -24.341
bonds (distance) P-C4' energy: -20.475
flat angles C4'-P-C4' energy: -29.396
flat angles P-C4'-P energy: -24.039
tors. eta vs tors. theta energy: -47.631
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.763 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 373
Temperature: 1.200000
Total energy: -518.236658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.236658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.681574 (E_RNA)
where:
Base-Base interactions energy: -368.466
where: short stacking energy: -148.060
Base-Backbone interact. energy: -0.217
local terms energy: -149.999228
where:
bonds (distance) C4'-P energy: -24.509
bonds (distance) P-C4' energy: -25.109
flat angles C4'-P-C4' energy: -31.325
flat angles P-C4'-P energy: -22.761
tors. eta vs tors. theta energy: -46.295
Dist. restrs. and SS energy: 0.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 373
Temperature: 1.250000
Total energy: -497.365500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.365500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.675030 (E_RNA)
where:
Base-Base interactions energy: -350.364
where: short stacking energy: -132.370
Base-Backbone interact. energy: -0.043
local terms energy: -147.267479
where:
bonds (distance) C4'-P energy: -28.156
bonds (distance) P-C4' energy: -25.114
flat angles C4'-P-C4' energy: -31.792
flat angles P-C4'-P energy: -13.661
tors. eta vs tors. theta energy: -48.545
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 373
Temperature: 1.300000
Total energy: -482.670712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.670712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.991537 (E_RNA)
where:
Base-Base interactions energy: -352.676
where: short stacking energy: -139.998
Base-Backbone interact. energy: -0.050
local terms energy: -130.264744
where:
bonds (distance) C4'-P energy: -22.172
bonds (distance) P-C4' energy: -22.191
flat angles C4'-P-C4' energy: -27.448
flat angles P-C4'-P energy: -18.213
tors. eta vs tors. theta energy: -40.241
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: 10, replica: 5
=====================================
Write number: 373
Temperature: 1.350000
Total energy: -503.614303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.614303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.970206 (E_RNA)
where:
Base-Base interactions energy: -364.552
where: short stacking energy: -142.613
Base-Backbone interact. energy: -0.007
local terms energy: -139.410766
where:
bonds (distance) C4'-P energy: -14.510
bonds (distance) P-C4' energy: -29.963
flat angles C4'-P-C4' energy: -30.946
flat angles P-C4'-P energy: -22.153
tors. eta vs tors. theta energy: -41.838
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 374
Temperature: 0.900000
Total energy: -563.805416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.805416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.107374 (E_RNA)
where:
Base-Base interactions energy: -391.586
where: short stacking energy: -157.945
Base-Backbone interact. energy: -0.239
local terms energy: -172.282659
where:
bonds (distance) C4'-P energy: -31.610
bonds (distance) P-C4' energy: -33.546
flat angles C4'-P-C4' energy: -31.639
flat angles P-C4'-P energy: -27.343
tors. eta vs tors. theta energy: -48.145
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 374
Temperature: 0.950000
Total energy: -554.876186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.876186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.136468 (E_RNA)
where:
Base-Base interactions energy: -396.373
where: short stacking energy: -157.785
Base-Backbone interact. energy: -0.002
local terms energy: -158.762072
where:
bonds (distance) C4'-P energy: -29.209
bonds (distance) P-C4' energy: -28.849
flat angles C4'-P-C4' energy: -31.350
flat angles P-C4'-P energy: -23.802
tors. eta vs tors. theta energy: -45.552
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 374
Temperature: 1.000000
Total energy: -539.193171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.193171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.353526 (E_RNA)
where:
Base-Base interactions energy: -387.001
where: short stacking energy: -153.809
Base-Backbone interact. energy: -0.052
local terms energy: -152.299625
where:
bonds (distance) C4'-P energy: -23.817
bonds (distance) P-C4' energy: -28.776
flat angles C4'-P-C4' energy: -33.355
flat angles P-C4'-P energy: -17.792
tors. eta vs tors. theta energy: -48.559
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 374
Temperature: 1.050000
Total energy: -547.198612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.198612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.309507 (E_RNA)
where:
Base-Base interactions energy: -390.569
where: short stacking energy: -152.635
Base-Backbone interact. energy: -0.008
local terms energy: -156.732388
where:
bonds (distance) C4'-P energy: -28.956
bonds (distance) P-C4' energy: -28.965
flat angles C4'-P-C4' energy: -28.014
flat angles P-C4'-P energy: -22.732
tors. eta vs tors. theta energy: -48.066
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 374
Temperature: 1.100000
Total energy: -550.693106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.693106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.823195 (E_RNA)
where:
Base-Base interactions energy: -398.160
where: short stacking energy: -158.268
Base-Backbone interact. energy: -0.001
local terms energy: -153.520147
where:
bonds (distance) C4'-P energy: -31.053
bonds (distance) P-C4' energy: -24.097
flat angles C4'-P-C4' energy: -29.977
flat angles P-C4'-P energy: -19.853
tors. eta vs tors. theta energy: -48.539
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.858 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 374
Temperature: 1.150000
Total energy: -531.747081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.747081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.234163 (E_RNA)
where:
Base-Base interactions energy: -381.119
where: short stacking energy: -142.983
Base-Backbone interact. energy: -0.093
local terms energy: -151.022433
where:
bonds (distance) C4'-P energy: -24.101
bonds (distance) P-C4' energy: -29.034
flat angles C4'-P-C4' energy: -32.717
flat angles P-C4'-P energy: -19.015
tors. eta vs tors. theta energy: -46.156
Dist. restrs. and SS energy: 0.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 374
Temperature: 1.200000
Total energy: -524.409046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.409046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.084455 (E_RNA)
where:
Base-Base interactions energy: -381.916
where: short stacking energy: -144.414
Base-Backbone interact. energy: -0.091
local terms energy: -143.077344
where:
bonds (distance) C4'-P energy: -21.481
bonds (distance) P-C4' energy: -27.163
flat angles C4'-P-C4' energy: -26.978
flat angles P-C4'-P energy: -18.928
tors. eta vs tors. theta energy: -48.527
Dist. restrs. and SS energy: 0.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 374
Temperature: 1.250000
Total energy: -508.523979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.523979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.074182 (E_RNA)
where:
Base-Base interactions energy: -366.039
where: short stacking energy: -142.672
Base-Backbone interact. energy: -0.279
local terms energy: -142.755964
where:
bonds (distance) C4'-P energy: -26.648
bonds (distance) P-C4' energy: -20.868
flat angles C4'-P-C4' energy: -29.951
flat angles P-C4'-P energy: -19.923
tors. eta vs tors. theta energy: -45.366
Dist. restrs. and SS energy: 0.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 374
Temperature: 1.300000
Total energy: -509.242541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.242541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.750025 (E_RNA)
where:
Base-Base interactions energy: -365.060
where: short stacking energy: -142.136
Base-Backbone interact. energy: -0.248
local terms energy: -144.441861
where:
bonds (distance) C4'-P energy: -24.861
bonds (distance) P-C4' energy: -28.961
flat angles C4'-P-C4' energy: -25.653
flat angles P-C4'-P energy: -22.628
tors. eta vs tors. theta energy: -42.339
Dist. restrs. and SS energy: 0.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 374
Temperature: 1.350000
Total energy: -477.913431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.913431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.446455 (E_RNA)
where:
Base-Base interactions energy: -346.350
where: short stacking energy: -128.516
Base-Backbone interact. energy: -0.002
local terms energy: -132.094955
where:
bonds (distance) C4'-P energy: -20.844
bonds (distance) P-C4' energy: -23.351
flat angles C4'-P-C4' energy: -25.862
flat angles P-C4'-P energy: -20.177
tors. eta vs tors. theta energy: -41.861
Dist. restrs. and SS energy: 0.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 375
Temperature: 0.900000
Total energy: -564.641996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.641996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.814117 (E_RNA)
where:
Base-Base interactions energy: -396.631
where: short stacking energy: -159.457
Base-Backbone interact. energy: -0.001
local terms energy: -168.182739
where:
bonds (distance) C4'-P energy: -27.490
bonds (distance) P-C4' energy: -26.184
flat angles C4'-P-C4' energy: -36.620
flat angles P-C4'-P energy: -29.047
tors. eta vs tors. theta energy: -48.842
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 375
Temperature: 0.950000
Total energy: -556.753064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.753064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.822723 (E_RNA)
where:
Base-Base interactions energy: -390.301
where: short stacking energy: -153.422
Base-Backbone interact. energy: -0.157
local terms energy: -166.447768
where:
bonds (distance) C4'-P energy: -29.197
bonds (distance) P-C4' energy: -31.562
flat angles C4'-P-C4' energy: -35.424
flat angles P-C4'-P energy: -22.165
tors. eta vs tors. theta energy: -48.100
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 375
Temperature: 1.000000
Total energy: -547.415415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.415415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.625424 (E_RNA)
where:
Base-Base interactions energy: -391.703
where: short stacking energy: -152.505
Base-Backbone interact. energy: -0.022
local terms energy: -155.909764
where:
bonds (distance) C4'-P energy: -24.135
bonds (distance) P-C4' energy: -30.143
flat angles C4'-P-C4' energy: -30.912
flat angles P-C4'-P energy: -25.409
tors. eta vs tors. theta energy: -45.311
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 375
Temperature: 1.050000
Total energy: -546.582947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.582947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.953218 (E_RNA)
where:
Base-Base interactions energy: -391.371
where: short stacking energy: -152.081
Base-Backbone interact. energy: -0.001
local terms energy: -157.067383
where:
bonds (distance) C4'-P energy: -27.242
bonds (distance) P-C4' energy: -30.508
flat angles C4'-P-C4' energy: -30.371
flat angles P-C4'-P energy: -19.031
tors. eta vs tors. theta energy: -49.916
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.486 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 375
Temperature: 1.100000
Total energy: -536.335983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.335983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.883649 (E_RNA)
where:
Base-Base interactions energy: -387.201
where: short stacking energy: -154.587
Base-Backbone interact. energy: -0.043
local terms energy: -149.639444
where:
bonds (distance) C4'-P energy: -24.864
bonds (distance) P-C4' energy: -19.419
flat angles C4'-P-C4' energy: -32.644
flat angles P-C4'-P energy: -21.572
tors. eta vs tors. theta energy: -51.140
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: 6, replica: 3
=====================================
Write number: 375
Temperature: 1.150000
Total energy: -531.947806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.947806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.134900 (E_RNA)
where:
Base-Base interactions energy: -382.624
where: short stacking energy: -153.264
Base-Backbone interact. energy: -0.104
local terms energy: -149.407605
where:
bonds (distance) C4'-P energy: -24.372
bonds (distance) P-C4' energy: -29.329
flat angles C4'-P-C4' energy: -29.708
flat angles P-C4'-P energy: -17.759
tors. eta vs tors. theta energy: -48.241
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 375
Temperature: 1.200000
Total energy: -524.874858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.874858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.276017 (E_RNA)
where:
Base-Base interactions energy: -378.400
where: short stacking energy: -149.229
Base-Backbone interact. energy: -0.001
local terms energy: -146.875123
where:
bonds (distance) C4'-P energy: -15.808
bonds (distance) P-C4' energy: -24.568
flat angles C4'-P-C4' energy: -33.491
flat angles P-C4'-P energy: -24.590
tors. eta vs tors. theta energy: -48.418
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: 5
=====================================
Write number: 375
Temperature: 1.250000
Total energy: -507.485277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.485277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.989649 (E_RNA)
where:
Base-Base interactions energy: -368.881
where: short stacking energy: -145.319
Base-Backbone interact. energy: -0.001
local terms energy: -139.207268
where:
bonds (distance) C4'-P energy: -17.761
bonds (distance) P-C4' energy: -25.696
flat angles C4'-P-C4' energy: -30.220
flat angles P-C4'-P energy: -21.980
tors. eta vs tors. theta energy: -43.549
Dist. restrs. and SS energy: 0.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 375
Temperature: 1.300000
Total energy: -499.252968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.252968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.438062 (E_RNA)
where:
Base-Base interactions energy: -365.873
where: short stacking energy: -142.101
Base-Backbone interact. energy: -0.174
local terms energy: -139.356964
where:
bonds (distance) C4'-P energy: -17.978
bonds (distance) P-C4' energy: -22.646
flat angles C4'-P-C4' energy: -30.158
flat angles P-C4'-P energy: -23.066
tors. eta vs tors. theta energy: -45.509
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.966 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 375
Temperature: 1.350000
Total energy: -492.769471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.769471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.970308 (E_RNA)
where:
Base-Base interactions energy: -353.237
where: short stacking energy: -133.022
Base-Backbone interact. energy: 0.784
local terms energy: -140.517961
where:
bonds (distance) C4'-P energy: -20.467
bonds (distance) P-C4' energy: -25.407
flat angles C4'-P-C4' energy: -31.842
flat angles P-C4'-P energy: -18.542
tors. eta vs tors. theta energy: -44.259
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 376
Temperature: 0.900000
Total energy: -565.756564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.756564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.854317 (E_RNA)
where:
Base-Base interactions energy: -397.641
where: short stacking energy: -158.795
Base-Backbone interact. energy: -0.123
local terms energy: -168.090780
where:
bonds (distance) C4'-P energy: -28.682
bonds (distance) P-C4' energy: -31.733
flat angles C4'-P-C4' energy: -32.422
flat angles P-C4'-P energy: -25.442
tors. eta vs tors. theta energy: -49.812
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 376
Temperature: 0.950000
Total energy: -556.808294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.808294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.049380 (E_RNA)
where:
Base-Base interactions energy: -391.529
where: short stacking energy: -151.033
Base-Backbone interact. energy: -0.062
local terms energy: -165.458310
where:
bonds (distance) C4'-P energy: -28.136
bonds (distance) P-C4' energy: -31.965
flat angles C4'-P-C4' energy: -33.942
flat angles P-C4'-P energy: -24.592
tors. eta vs tors. theta energy: -46.823
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 376
Temperature: 1.000000
Total energy: -553.151827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.151827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.314492 (E_RNA)
where:
Base-Base interactions energy: -398.470
where: short stacking energy: -159.519
Base-Backbone interact. energy: -0.631
local terms energy: -154.213740
where:
bonds (distance) C4'-P energy: -21.109
bonds (distance) P-C4' energy: -30.725
flat angles C4'-P-C4' energy: -29.944
flat angles P-C4'-P energy: -23.253
tors. eta vs tors. theta energy: -49.183
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 376
Temperature: 1.050000
Total energy: -532.311995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.311995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.426916 (E_RNA)
where:
Base-Base interactions energy: -379.630
where: short stacking energy: -148.173
Base-Backbone interact. energy: -0.046
local terms energy: -152.750742
where:
bonds (distance) C4'-P energy: -26.379
bonds (distance) P-C4' energy: -30.403
flat angles C4'-P-C4' energy: -25.596
flat angles P-C4'-P energy: -26.078
tors. eta vs tors. theta energy: -44.294
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 376
Temperature: 1.100000
Total energy: -535.392857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.392857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.709693 (E_RNA)
where:
Base-Base interactions energy: -386.701
where: short stacking energy: -153.341
Base-Backbone interact. energy: -0.240
local terms energy: -148.939939
where:
bonds (distance) C4'-P energy: -21.980
bonds (distance) P-C4' energy: -27.301
flat angles C4'-P-C4' energy: -29.391
flat angles P-C4'-P energy: -22.782
tors. eta vs tors. theta energy: -47.487
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 376
Temperature: 1.150000
Total energy: -535.584370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.584370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.023157 (E_RNA)
where:
Base-Base interactions energy: -387.004
where: short stacking energy: -152.234
Base-Backbone interact. energy: -0.059
local terms energy: -149.870561
where:
bonds (distance) C4'-P energy: -26.494
bonds (distance) P-C4' energy: -24.480
flat angles C4'-P-C4' energy: -33.288
flat angles P-C4'-P energy: -16.864
tors. eta vs tors. theta energy: -48.744
Dist. restrs. and SS energy: 0.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.910 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 376
Temperature: 1.200000
Total energy: -531.721497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.721497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.939554 (E_RNA)
where:
Base-Base interactions energy: -387.524
where: short stacking energy: -150.873
Base-Backbone interact. energy: -0.005
local terms energy: -144.410880
where:
bonds (distance) C4'-P energy: -16.704
bonds (distance) P-C4' energy: -26.851
flat angles C4'-P-C4' energy: -29.750
flat angles P-C4'-P energy: -24.923
tors. eta vs tors. theta energy: -46.182
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 376
Temperature: 1.250000
Total energy: -521.689860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.689860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.228906 (E_RNA)
where:
Base-Base interactions energy: -369.595
where: short stacking energy: -140.200
Base-Backbone interact. energy: -0.003
local terms energy: -152.630463
where:
bonds (distance) C4'-P energy: -23.987
bonds (distance) P-C4' energy: -30.576
flat angles C4'-P-C4' energy: -31.437
flat angles P-C4'-P energy: -20.089
tors. eta vs tors. theta energy: -46.542
Dist. restrs. and SS energy: 0.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 376
Temperature: 1.300000
Total energy: -489.079547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.079547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.288637 (E_RNA)
where:
Base-Base interactions energy: -356.532
where: short stacking energy: -137.782
Base-Backbone interact. energy: -0.003
local terms energy: -133.754133
where:
bonds (distance) C4'-P energy: -19.003
bonds (distance) P-C4' energy: -23.446
flat angles C4'-P-C4' energy: -27.555
flat angles P-C4'-P energy: -21.860
tors. eta vs tors. theta energy: -41.891
Dist. restrs. and SS energy: 1.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 376
Temperature: 1.350000
Total energy: -474.931491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.931491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.580370 (E_RNA)
where:
Base-Base interactions energy: -344.496
where: short stacking energy: -134.015
Base-Backbone interact. energy: -0.012
local terms energy: -131.072727
where:
bonds (distance) C4'-P energy: -22.276
bonds (distance) P-C4' energy: -23.711
flat angles C4'-P-C4' energy: -27.501
flat angles P-C4'-P energy: -15.285
tors. eta vs tors. theta energy: -42.300
Dist. restrs. and SS energy: 0.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 377
Temperature: 0.900000
Total energy: -570.639286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.639286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.672068 (E_RNA)
where:
Base-Base interactions energy: -399.533
where: short stacking energy: -159.327
Base-Backbone interact. energy: -0.001
local terms energy: -171.138110
where:
bonds (distance) C4'-P energy: -28.820
bonds (distance) P-C4' energy: -32.610
flat angles C4'-P-C4' energy: -34.815
flat angles P-C4'-P energy: -26.806
tors. eta vs tors. theta energy: -48.087
Dist. restrs. and SS energy: 0.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 377
Temperature: 0.950000
Total energy: -552.213651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.213651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.242566 (E_RNA)
where:
Base-Base interactions energy: -402.308
where: short stacking energy: -158.934
Base-Backbone interact. energy: -0.012
local terms energy: -149.986226
where:
bonds (distance) C4'-P energy: -29.659
bonds (distance) P-C4' energy: -28.366
flat angles C4'-P-C4' energy: -23.905
flat angles P-C4'-P energy: -24.005
tors. eta vs tors. theta energy: -44.051
Dist. restrs. and SS energy: 0.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 377
Temperature: 1.000000
Total energy: -552.390371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.390371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.681192 (E_RNA)
where:
Base-Base interactions energy: -396.495
where: short stacking energy: -155.079
Base-Backbone interact. energy: -0.002
local terms energy: -156.184001
where:
bonds (distance) C4'-P energy: -25.850
bonds (distance) P-C4' energy: -23.586
flat angles C4'-P-C4' energy: -32.963
flat angles P-C4'-P energy: -26.481
tors. eta vs tors. theta energy: -47.303
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 377
Temperature: 1.050000
Total energy: -549.681800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.681800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.750196 (E_RNA)
where:
Base-Base interactions energy: -395.778
where: short stacking energy: -154.682
Base-Backbone interact. energy: -0.031
local terms energy: -153.941893
where:
bonds (distance) C4'-P energy: -22.351
bonds (distance) P-C4' energy: -28.714
flat angles C4'-P-C4' energy: -31.382
flat angles P-C4'-P energy: -23.111
tors. eta vs tors. theta energy: -48.383
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 377
Temperature: 1.100000
Total energy: -533.655000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.655000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.978532 (E_RNA)
where:
Base-Base interactions energy: -374.300
where: short stacking energy: -151.192
Base-Backbone interact. energy: -0.575
local terms energy: -159.128858
where:
bonds (distance) C4'-P energy: -29.497
bonds (distance) P-C4' energy: -32.270
flat angles C4'-P-C4' energy: -29.724
flat angles P-C4'-P energy: -23.089
tors. eta vs tors. theta energy: -44.548
Dist. restrs. and SS energy: 0.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 377
Temperature: 1.150000
Total energy: -523.426072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.426072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.582016 (E_RNA)
where:
Base-Base interactions energy: -375.933
where: short stacking energy: -148.380
Base-Backbone interact. energy: -0.005
local terms energy: -148.377750
where:
bonds (distance) C4'-P energy: -28.016
bonds (distance) P-C4' energy: -24.227
flat angles C4'-P-C4' energy: -28.754
flat angles P-C4'-P energy: -20.699
tors. eta vs tors. theta energy: -46.682
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.734 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 377
Temperature: 1.200000
Total energy: -521.268689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.268689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.729767 (E_RNA)
where:
Base-Base interactions energy: -373.482
where: short stacking energy: -140.708
Base-Backbone interact. energy: -0.039
local terms energy: -148.208845
where:
bonds (distance) C4'-P energy: -23.731
bonds (distance) P-C4' energy: -26.052
flat angles C4'-P-C4' energy: -31.079
flat angles P-C4'-P energy: -20.083
tors. eta vs tors. theta energy: -47.263
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 377
Temperature: 1.250000
Total energy: -523.677743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.677743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.908624 (E_RNA)
where:
Base-Base interactions energy: -384.567
where: short stacking energy: -155.116
Base-Backbone interact. energy: -0.790
local terms energy: -139.374608
where:
bonds (distance) C4'-P energy: -19.064
bonds (distance) P-C4' energy: -27.210
flat angles C4'-P-C4' energy: -27.324
flat angles P-C4'-P energy: -20.662
tors. eta vs tors. theta energy: -45.113
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.824 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 377
Temperature: 1.300000
Total energy: -509.835028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.835028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.183959 (E_RNA)
where:
Base-Base interactions energy: -358.678
where: short stacking energy: -139.821
Base-Backbone interact. energy: -0.001
local terms energy: -152.175339
where:
bonds (distance) C4'-P energy: -21.650
bonds (distance) P-C4' energy: -25.467
flat angles C4'-P-C4' energy: -32.220
flat angles P-C4'-P energy: -24.082
tors. eta vs tors. theta energy: -48.757
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 377
Temperature: 1.350000
Total energy: -472.516841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.516841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.641320 (E_RNA)
where:
Base-Base interactions energy: -350.804
where: short stacking energy: -124.242
Base-Backbone interact. energy: -0.041
local terms energy: -121.796615
where:
bonds (distance) C4'-P energy: -16.973
bonds (distance) P-C4' energy: -26.036
flat angles C4'-P-C4' energy: -22.302
flat angles P-C4'-P energy: -14.509
tors. eta vs tors. theta energy: -41.976
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 378
Temperature: 0.900000
Total energy: -565.540395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.540395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.668990 (E_RNA)
where:
Base-Base interactions energy: -402.516
where: short stacking energy: -163.504
Base-Backbone interact. energy: -0.002
local terms energy: -163.151213
where:
bonds (distance) C4'-P energy: -26.960
bonds (distance) P-C4' energy: -28.562
flat angles C4'-P-C4' energy: -31.741
flat angles P-C4'-P energy: -27.816
tors. eta vs tors. theta energy: -48.073
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: 7
=====================================
Write number: 378
Temperature: 0.950000
Total energy: -565.539996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.539996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.667467 (E_RNA)
where:
Base-Base interactions energy: -400.355
where: short stacking energy: -158.015
Base-Backbone interact. energy: -0.001
local terms energy: -165.311199
where:
bonds (distance) C4'-P energy: -28.403
bonds (distance) P-C4' energy: -26.934
flat angles C4'-P-C4' energy: -35.428
flat angles P-C4'-P energy: -25.406
tors. eta vs tors. theta energy: -49.140
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 378
Temperature: 1.000000
Total energy: -551.263970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.263970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.529523 (E_RNA)
where:
Base-Base interactions energy: -390.412
where: short stacking energy: -152.369
Base-Backbone interact. energy: -0.012
local terms energy: -161.105218
where:
bonds (distance) C4'-P energy: -28.999
bonds (distance) P-C4' energy: -29.208
flat angles C4'-P-C4' energy: -27.843
flat angles P-C4'-P energy: -24.941
tors. eta vs tors. theta energy: -50.115
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 378
Temperature: 1.050000
Total energy: -536.333237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.333237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.633305 (E_RNA)
where:
Base-Base interactions energy: -379.782
where: short stacking energy: -152.358
Base-Backbone interact. energy: -0.017
local terms energy: -156.834225
where:
bonds (distance) C4'-P energy: -22.312
bonds (distance) P-C4' energy: -25.555
flat angles C4'-P-C4' energy: -33.547
flat angles P-C4'-P energy: -27.326
tors. eta vs tors. theta energy: -48.093
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 378
Temperature: 1.100000
Total energy: -530.985901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.985901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.384332 (E_RNA)
where:
Base-Base interactions energy: -370.469
where: short stacking energy: -143.236
Base-Backbone interact. energy: -0.048
local terms energy: -160.867458
where:
bonds (distance) C4'-P energy: -29.904
bonds (distance) P-C4' energy: -31.084
flat angles C4'-P-C4' energy: -34.293
flat angles P-C4'-P energy: -17.410
tors. eta vs tors. theta energy: -48.177
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 378
Temperature: 1.150000
Total energy: -513.231979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.231979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.509522 (E_RNA)
where:
Base-Base interactions energy: -365.335
where: short stacking energy: -141.804
Base-Backbone interact. energy: -0.020
local terms energy: -148.154490
where:
bonds (distance) C4'-P energy: -29.556
bonds (distance) P-C4' energy: -30.074
flat angles C4'-P-C4' energy: -23.692
flat angles P-C4'-P energy: -19.508
tors. eta vs tors. theta energy: -45.326
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 378
Temperature: 1.200000
Total energy: -523.598841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.598841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.215114 (E_RNA)
where:
Base-Base interactions energy: -367.099
where: short stacking energy: -142.592
Base-Backbone interact. energy: -0.001
local terms energy: -157.115254
where:
bonds (distance) C4'-P energy: -25.813
bonds (distance) P-C4' energy: -27.289
flat angles C4'-P-C4' energy: -32.459
flat angles P-C4'-P energy: -25.865
tors. eta vs tors. theta energy: -45.690
Dist. restrs. and SS energy: 0.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 378
Temperature: 1.250000
Total energy: -514.794766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.794766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.229023 (E_RNA)
where:
Base-Base interactions energy: -360.927
where: short stacking energy: -141.292
Base-Backbone interact. energy: -0.001
local terms energy: -154.301207
where:
bonds (distance) C4'-P energy: -26.380
bonds (distance) P-C4' energy: -27.388
flat angles C4'-P-C4' energy: -33.621
flat angles P-C4'-P energy: -21.147
tors. eta vs tors. theta energy: -45.766
Dist. restrs. and SS energy: 0.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 378
Temperature: 1.300000
Total energy: -511.613018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.613018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.819860 (E_RNA)
where:
Base-Base interactions energy: -368.370
where: short stacking energy: -141.970
Base-Backbone interact. energy: 0.143
local terms energy: -143.593225
where:
bonds (distance) C4'-P energy: -23.371
bonds (distance) P-C4' energy: -19.750
flat angles C4'-P-C4' energy: -27.770
flat angles P-C4'-P energy: -22.993
tors. eta vs tors. theta energy: -49.709
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 378
Temperature: 1.350000
Total energy: -461.837783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.837783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.334335 (E_RNA)
where:
Base-Base interactions energy: -341.331
where: short stacking energy: -131.097
Base-Backbone interact. energy: -0.006
local terms energy: -121.429218
where:
bonds (distance) C4'-P energy: -23.031
bonds (distance) P-C4' energy: -19.663
flat angles C4'-P-C4' energy: -22.521
flat angles P-C4'-P energy: -13.074
tors. eta vs tors. theta energy: -43.140
Dist. restrs. and SS energy: 0.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 379
Temperature: 0.900000
Total energy: -563.558464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.558464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.149945 (E_RNA)
where:
Base-Base interactions energy: -395.397
where: short stacking energy: -156.079
Base-Backbone interact. energy: -0.001
local terms energy: -168.751961
where:
bonds (distance) C4'-P energy: -30.573
bonds (distance) P-C4' energy: -30.832
flat angles C4'-P-C4' energy: -34.350
flat angles P-C4'-P energy: -25.879
tors. eta vs tors. theta energy: -47.119
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: 2, replica: 6
=====================================
Write number: 379
Temperature: 0.950000
Total energy: -564.582456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.582456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.890058 (E_RNA)
where:
Base-Base interactions energy: -399.040
where: short stacking energy: -160.164
Base-Backbone interact. energy: -0.046
local terms energy: -165.922385
where:
bonds (distance) C4'-P energy: -30.487
bonds (distance) P-C4' energy: -28.495
flat angles C4'-P-C4' energy: -34.567
flat angles P-C4'-P energy: -24.805
tors. eta vs tors. theta energy: -47.568
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 379
Temperature: 1.000000
Total energy: -556.664619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.664619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.086195 (E_RNA)
where:
Base-Base interactions energy: -393.393
where: short stacking energy: -156.118
Base-Backbone interact. energy: -0.001
local terms energy: -163.692648
where:
bonds (distance) C4'-P energy: -30.910
bonds (distance) P-C4' energy: -29.294
flat angles C4'-P-C4' energy: -30.555
flat angles P-C4'-P energy: -21.722
tors. eta vs tors. theta energy: -51.212
Dist. restrs. and SS energy: 0.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 379
Temperature: 1.050000
Total energy: -544.824868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.824868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.927285 (E_RNA)
where:
Base-Base interactions energy: -390.439
where: short stacking energy: -152.680
Base-Backbone interact. energy: -0.001
local terms energy: -154.486811
where:
bonds (distance) C4'-P energy: -25.568
bonds (distance) P-C4' energy: -25.959
flat angles C4'-P-C4' energy: -28.523
flat angles P-C4'-P energy: -24.071
tors. eta vs tors. theta energy: -50.366
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 379
Temperature: 1.100000
Total energy: -504.122714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.122714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.297245 (E_RNA)
where:
Base-Base interactions energy: -362.412
where: short stacking energy: -140.597
Base-Backbone interact. energy: -0.109
local terms energy: -146.776639
where:
bonds (distance) C4'-P energy: -27.796
bonds (distance) P-C4' energy: -25.171
flat angles C4'-P-C4' energy: -29.996
flat angles P-C4'-P energy: -22.598
tors. eta vs tors. theta energy: -41.216
Dist. restrs. and SS energy: 5.175 (S_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: 379
Temperature: 1.150000
Total energy: -539.316392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.316392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.519052 (E_RNA)
where:
Base-Base interactions energy: -387.499
where: short stacking energy: -159.176
Base-Backbone interact. energy: -0.127
local terms energy: -151.892867
where:
bonds (distance) C4'-P energy: -25.926
bonds (distance) P-C4' energy: -26.390
flat angles C4'-P-C4' energy: -29.558
flat angles P-C4'-P energy: -22.509
tors. eta vs tors. theta energy: -47.510
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 379
Temperature: 1.200000
Total energy: -523.040764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.040764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.228158 (E_RNA)
where:
Base-Base interactions energy: -385.075
where: short stacking energy: -150.613
Base-Backbone interact. energy: -0.008
local terms energy: -138.145398
where:
bonds (distance) C4'-P energy: -24.192
bonds (distance) P-C4' energy: -22.704
flat angles C4'-P-C4' energy: -25.211
flat angles P-C4'-P energy: -20.011
tors. eta vs tors. theta energy: -46.027
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 379
Temperature: 1.250000
Total energy: -516.191309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.191309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.610509 (E_RNA)
where:
Base-Base interactions energy: -368.827
where: short stacking energy: -147.076
Base-Backbone interact. energy: -0.208
local terms energy: -148.931204
where:
bonds (distance) C4'-P energy: -21.794
bonds (distance) P-C4' energy: -28.603
flat angles C4'-P-C4' energy: -32.764
flat angles P-C4'-P energy: -20.733
tors. eta vs tors. theta energy: -45.037
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.355 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 379
Temperature: 1.300000
Total energy: -494.773252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.773252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.676314 (E_RNA)
where:
Base-Base interactions energy: -345.834
where: short stacking energy: -130.998
Base-Backbone interact. energy: -0.618
local terms energy: -149.224277
where:
bonds (distance) C4'-P energy: -26.732
bonds (distance) P-C4' energy: -26.159
flat angles C4'-P-C4' energy: -32.656
flat angles P-C4'-P energy: -19.430
tors. eta vs tors. theta energy: -44.247
Dist. restrs. and SS energy: 0.903 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 379
Temperature: 1.350000
Total energy: -431.905196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.905196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.535946 (E_RNA)
where:
Base-Base interactions energy: -324.731
where: short stacking energy: -122.941
Base-Backbone interact. energy: -0.053
local terms energy: -114.214371
where:
bonds (distance) C4'-P energy: -23.444
bonds (distance) P-C4' energy: -22.718
flat angles C4'-P-C4' energy: -23.560
flat angles P-C4'-P energy: -11.936
tors. eta vs tors. theta energy: -32.557
Dist. restrs. and SS energy: 6.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 380
Temperature: 0.900000
Total energy: -566.612291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.612291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.891026 (E_RNA)
where:
Base-Base interactions energy: -397.151
where: short stacking energy: -157.120
Base-Backbone interact. energy: -0.047
local terms energy: -169.692556
where:
bonds (distance) C4'-P energy: -26.023
bonds (distance) P-C4' energy: -32.656
flat angles C4'-P-C4' energy: -33.666
flat angles P-C4'-P energy: -27.597
tors. eta vs tors. theta energy: -49.750
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 380
Temperature: 0.950000
Total energy: -559.205228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.205228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.347847 (E_RNA)
where:
Base-Base interactions energy: -396.984
where: short stacking energy: -158.018
Base-Backbone interact. energy: -0.002
local terms energy: -164.213649
where:
bonds (distance) C4'-P energy: -32.257
bonds (distance) P-C4' energy: -30.760
flat angles C4'-P-C4' energy: -28.846
flat angles P-C4'-P energy: -21.167
tors. eta vs tors. theta energy: -51.184
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.852 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 380
Temperature: 1.000000
Total energy: -546.327362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.327362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.579352 (E_RNA)
where:
Base-Base interactions energy: -386.337
where: short stacking energy: -149.562
Base-Backbone interact. energy: -0.050
local terms energy: -160.192989
where:
bonds (distance) C4'-P energy: -25.356
bonds (distance) P-C4' energy: -28.215
flat angles C4'-P-C4' energy: -36.714
flat angles P-C4'-P energy: -20.303
tors. eta vs tors. theta energy: -49.606
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 380
Temperature: 1.050000
Total energy: -543.459703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.459703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.786998 (E_RNA)
where:
Base-Base interactions energy: -390.232
where: short stacking energy: -152.313
Base-Backbone interact. energy: -0.001
local terms energy: -153.553859
where:
bonds (distance) C4'-P energy: -24.855
bonds (distance) P-C4' energy: -29.583
flat angles C4'-P-C4' energy: -30.068
flat angles P-C4'-P energy: -22.894
tors. eta vs tors. theta energy: -46.154
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 380
Temperature: 1.100000
Total energy: -545.738908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.738908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.801976 (E_RNA)
where:
Base-Base interactions energy: -399.507
where: short stacking energy: -160.462
Base-Backbone interact. energy: -0.034
local terms energy: -146.260527
where:
bonds (distance) C4'-P energy: -21.851
bonds (distance) P-C4' energy: -26.076
flat angles C4'-P-C4' energy: -27.859
flat angles P-C4'-P energy: -21.660
tors. eta vs tors. theta energy: -48.814
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 380
Temperature: 1.150000
Total energy: -530.279765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.279765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.425682 (E_RNA)
where:
Base-Base interactions energy: -386.127
where: short stacking energy: -145.619
Base-Backbone interact. energy: -0.004
local terms energy: -144.294227
where:
bonds (distance) C4'-P energy: -21.164
bonds (distance) P-C4' energy: -27.707
flat angles C4'-P-C4' energy: -26.989
flat angles P-C4'-P energy: -22.463
tors. eta vs tors. theta energy: -45.972
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 380
Temperature: 1.200000
Total energy: -521.340856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.340856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.594427 (E_RNA)
where:
Base-Base interactions energy: -370.551
where: short stacking energy: -147.421
Base-Backbone interact. energy: -0.217
local terms energy: -151.690214
where:
bonds (distance) C4'-P energy: -26.412
bonds (distance) P-C4' energy: -27.900
flat angles C4'-P-C4' energy: -30.435
flat angles P-C4'-P energy: -22.060
tors. eta vs tors. theta energy: -44.884
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.864 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 380
Temperature: 1.250000
Total energy: -508.830674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.830674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.417262 (E_RNA)
where:
Base-Base interactions energy: -372.689
where: short stacking energy: -140.689
Base-Backbone interact. energy: -0.169
local terms energy: -136.677546
where:
bonds (distance) C4'-P energy: -25.608
bonds (distance) P-C4' energy: -24.638
flat angles C4'-P-C4' energy: -24.599
flat angles P-C4'-P energy: -19.197
tors. eta vs tors. theta energy: -42.636
Dist. restrs. and SS energy: 0.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 380
Temperature: 1.300000
Total energy: -522.172872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.172872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.309066 (E_RNA)
where:
Base-Base interactions energy: -373.029
where: short stacking energy: -143.311
Base-Backbone interact. energy: -0.005
local terms energy: -149.912231
where:
bonds (distance) C4'-P energy: -25.185
bonds (distance) P-C4' energy: -27.512
flat angles C4'-P-C4' energy: -25.134
flat angles P-C4'-P energy: -25.441
tors. eta vs tors. theta energy: -46.641
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 380
Temperature: 1.350000
Total energy: -439.042137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.042137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.014324 (E_RNA)
where:
Base-Base interactions energy: -303.885
where: short stacking energy: -110.203
Base-Backbone interact. energy: -0.536
local terms energy: -136.592655
where:
bonds (distance) C4'-P energy: -21.486
bonds (distance) P-C4' energy: -29.804
flat angles C4'-P-C4' energy: -25.691
flat angles P-C4'-P energy: -14.560
tors. eta vs tors. theta energy: -45.052
Dist. restrs. and SS energy: 1.972 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 381
Temperature: 0.900000
Total energy: -562.402561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.402561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.062260 (E_RNA)
where:
Base-Base interactions energy: -399.174
where: short stacking energy: -161.871
Base-Backbone interact. energy: -0.004
local terms energy: -163.885073
where:
bonds (distance) C4'-P energy: -29.795
bonds (distance) P-C4' energy: -27.724
flat angles C4'-P-C4' energy: -31.268
flat angles P-C4'-P energy: -24.554
tors. eta vs tors. theta energy: -50.544
Dist. restrs. and SS energy: 0.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 381
Temperature: 0.950000
Total energy: -560.947742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.947742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.371635 (E_RNA)
where:
Base-Base interactions energy: -396.436
where: short stacking energy: -158.892
Base-Backbone interact. energy: -0.587
local terms energy: -164.348838
where:
bonds (distance) C4'-P energy: -26.993
bonds (distance) P-C4' energy: -33.884
flat angles C4'-P-C4' energy: -32.075
flat angles P-C4'-P energy: -23.947
tors. eta vs tors. theta energy: -47.450
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 381
Temperature: 1.000000
Total energy: -540.398969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.398969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.793487 (E_RNA)
where:
Base-Base interactions energy: -384.139
where: short stacking energy: -147.630
Base-Backbone interact. energy: -0.008
local terms energy: -157.119304
where:
bonds (distance) C4'-P energy: -27.644
bonds (distance) P-C4' energy: -28.958
flat angles C4'-P-C4' energy: -33.622
flat angles P-C4'-P energy: -19.731
tors. eta vs tors. theta energy: -47.164
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 381
Temperature: 1.050000
Total energy: -549.622287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.622287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.008121 (E_RNA)
where:
Base-Base interactions energy: -391.782
where: short stacking energy: -156.084
Base-Backbone interact. energy: -0.001
local terms energy: -158.224743
where:
bonds (distance) C4'-P energy: -23.806
bonds (distance) P-C4' energy: -28.960
flat angles C4'-P-C4' energy: -34.248
flat angles P-C4'-P energy: -23.484
tors. eta vs tors. theta energy: -47.727
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 381
Temperature: 1.100000
Total energy: -545.951775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.951775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.150157 (E_RNA)
where:
Base-Base interactions energy: -386.522
where: short stacking energy: -156.958
Base-Backbone interact. energy: -0.026
local terms energy: -159.601931
where:
bonds (distance) C4'-P energy: -24.016
bonds (distance) P-C4' energy: -31.148
flat angles C4'-P-C4' energy: -32.384
flat angles P-C4'-P energy: -21.250
tors. eta vs tors. theta energy: -50.804
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 381
Temperature: 1.150000
Total energy: -519.430153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.430153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.963881 (E_RNA)
where:
Base-Base interactions energy: -371.657
where: short stacking energy: -138.448
Base-Backbone interact. energy: -0.023
local terms energy: -148.284201
where:
bonds (distance) C4'-P energy: -23.494
bonds (distance) P-C4' energy: -27.070
flat angles C4'-P-C4' energy: -29.209
flat angles P-C4'-P energy: -21.861
tors. eta vs tors. theta energy: -46.650
Dist. restrs. and SS energy: 0.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 381
Temperature: 1.200000
Total energy: -512.507860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.507860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.031046 (E_RNA)
where:
Base-Base interactions energy: -363.838
where: short stacking energy: -144.862
Base-Backbone interact. energy: -0.000
local terms energy: -149.193061
where:
bonds (distance) C4'-P energy: -25.497
bonds (distance) P-C4' energy: -24.707
flat angles C4'-P-C4' energy: -28.333
flat angles P-C4'-P energy: -24.236
tors. eta vs tors. theta energy: -46.421
Dist. restrs. and SS energy: 0.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 381
Temperature: 1.250000
Total energy: -504.294009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.294009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.542415 (E_RNA)
where:
Base-Base interactions energy: -362.769
where: short stacking energy: -136.873
Base-Backbone interact. energy: -0.514
local terms energy: -141.258950
where:
bonds (distance) C4'-P energy: -25.705
bonds (distance) P-C4' energy: -28.263
flat angles C4'-P-C4' energy: -25.152
flat angles P-C4'-P energy: -20.844
tors. eta vs tors. theta energy: -41.296
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 381
Temperature: 1.300000
Total energy: -493.068895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.068895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.557118 (E_RNA)
where:
Base-Base interactions energy: -359.072
where: short stacking energy: -132.020
Base-Backbone interact. energy: -0.008
local terms energy: -134.477014
where:
bonds (distance) C4'-P energy: -22.327
bonds (distance) P-C4' energy: -27.342
flat angles C4'-P-C4' energy: -23.431
flat angles P-C4'-P energy: -15.705
tors. eta vs tors. theta energy: -45.673
Dist. restrs. and SS energy: 0.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 381
Temperature: 1.350000
Total energy: -450.074284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.074284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.563907 (E_RNA)
where:
Base-Base interactions energy: -328.307
where: short stacking energy: -116.850
Base-Backbone interact. energy: 2.239
local terms energy: -124.899052
where:
bonds (distance) C4'-P energy: -16.905
bonds (distance) P-C4' energy: -29.053
flat angles C4'-P-C4' energy: -25.025
flat angles P-C4'-P energy: -17.792
tors. eta vs tors. theta energy: -36.124
Dist. restrs. and SS energy: 0.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 382
Temperature: 0.900000
Total energy: -567.381108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.381108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.600997 (E_RNA)
where:
Base-Base interactions energy: -406.601
where: short stacking energy: -161.418
Base-Backbone interact. energy: -0.006
local terms energy: -160.994093
where:
bonds (distance) C4'-P energy: -28.405
bonds (distance) P-C4' energy: -26.593
flat angles C4'-P-C4' energy: -33.511
flat angles P-C4'-P energy: -22.823
tors. eta vs tors. theta energy: -49.661
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 382
Temperature: 0.950000
Total energy: -546.025938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.025938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.255474 (E_RNA)
where:
Base-Base interactions energy: -388.264
where: short stacking energy: -150.583
Base-Backbone interact. energy: -0.019
local terms energy: -157.973118
where:
bonds (distance) C4'-P energy: -19.644
bonds (distance) P-C4' energy: -31.966
flat angles C4'-P-C4' energy: -32.849
flat angles P-C4'-P energy: -26.160
tors. eta vs tors. theta energy: -47.354
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 382
Temperature: 1.000000
Total energy: -556.118997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.118997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.301422 (E_RNA)
where:
Base-Base interactions energy: -389.280
where: short stacking energy: -150.746
Base-Backbone interact. energy: -0.005
local terms energy: -167.016436
where:
bonds (distance) C4'-P energy: -26.603
bonds (distance) P-C4' energy: -30.002
flat angles C4'-P-C4' energy: -37.394
flat angles P-C4'-P energy: -24.541
tors. eta vs tors. theta energy: -48.478
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 382
Temperature: 1.050000
Total energy: -547.389105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.389105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.690262 (E_RNA)
where:
Base-Base interactions energy: -393.336
where: short stacking energy: -162.390
Base-Backbone interact. energy: -0.002
local terms energy: -154.352304
where:
bonds (distance) C4'-P energy: -18.299
bonds (distance) P-C4' energy: -27.033
flat angles C4'-P-C4' energy: -34.302
flat angles P-C4'-P energy: -25.359
tors. eta vs tors. theta energy: -49.359
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 382
Temperature: 1.100000
Total energy: -537.987975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.987975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.458152 (E_RNA)
where:
Base-Base interactions energy: -386.130
where: short stacking energy: -158.334
Base-Backbone interact. energy: -0.050
local terms energy: -152.278738
where:
bonds (distance) C4'-P energy: -25.468
bonds (distance) P-C4' energy: -29.139
flat angles C4'-P-C4' energy: -26.587
flat angles P-C4'-P energy: -20.674
tors. eta vs tors. theta energy: -50.411
Dist. restrs. and SS energy: 0.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 382
Temperature: 1.150000
Total energy: -517.228313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.228313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.820333 (E_RNA)
where:
Base-Base interactions energy: -377.833
where: short stacking energy: -151.744
Base-Backbone interact. energy: -0.003
local terms energy: -139.983548
where:
bonds (distance) C4'-P energy: -28.117
bonds (distance) P-C4' energy: -16.072
flat angles C4'-P-C4' energy: -26.273
flat angles P-C4'-P energy: -22.808
tors. eta vs tors. theta energy: -46.713
Dist. restrs. and SS energy: 0.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 382
Temperature: 1.200000
Total energy: -516.728840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.728840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.148755 (E_RNA)
where:
Base-Base interactions energy: -370.701
where: short stacking energy: -142.950
Base-Backbone interact. energy: -0.089
local terms energy: -146.358216
where:
bonds (distance) C4'-P energy: -20.207
bonds (distance) P-C4' energy: -29.272
flat angles C4'-P-C4' energy: -31.039
flat angles P-C4'-P energy: -21.772
tors. eta vs tors. theta energy: -44.068
Dist. restrs. and SS energy: 0.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 382
Temperature: 1.250000
Total energy: -506.264700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.264700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.681417 (E_RNA)
where:
Base-Base interactions energy: -374.160
where: short stacking energy: -141.267
Base-Backbone interact. energy: -0.367
local terms energy: -132.407394
where:
bonds (distance) C4'-P energy: -16.651
bonds (distance) P-C4' energy: -22.675
flat angles C4'-P-C4' energy: -31.902
flat angles P-C4'-P energy: -19.622
tors. eta vs tors. theta energy: -41.558
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 382
Temperature: 1.300000
Total energy: -517.655561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.655561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.168383 (E_RNA)
where:
Base-Base interactions energy: -367.601
where: short stacking energy: -136.154
Base-Backbone interact. energy: -0.028
local terms energy: -150.540168
where:
bonds (distance) C4'-P energy: -17.801
bonds (distance) P-C4' energy: -29.610
flat angles C4'-P-C4' energy: -30.919
flat angles P-C4'-P energy: -23.324
tors. eta vs tors. theta energy: -48.887
Dist. restrs. and SS energy: 0.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 382
Temperature: 1.350000
Total energy: -422.030407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.030407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.512438 (E_RNA)
where:
Base-Base interactions energy: -310.646
where: short stacking energy: -120.955
Base-Backbone interact. energy: -0.046
local terms energy: -113.566860
where:
bonds (distance) C4'-P energy: -19.622
bonds (distance) P-C4' energy: -18.551
flat angles C4'-P-C4' energy: -18.713
flat angles P-C4'-P energy: -17.998
tors. eta vs tors. theta energy: -38.683
Dist. restrs. and SS energy: 1.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.746 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 383
Temperature: 0.900000
Total energy: -556.774919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.774919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.128479 (E_RNA)
where:
Base-Base interactions energy: -397.400
where: short stacking energy: -152.540
Base-Backbone interact. energy: -0.003
local terms energy: -159.725881
where:
bonds (distance) C4'-P energy: -29.393
bonds (distance) P-C4' energy: -27.654
flat angles C4'-P-C4' energy: -30.912
flat angles P-C4'-P energy: -21.522
tors. eta vs tors. theta energy: -50.245
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 383
Temperature: 0.950000
Total energy: -554.141341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.141341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.318374 (E_RNA)
where:
Base-Base interactions energy: -402.795
where: short stacking energy: -160.262
Base-Backbone interact. energy: -0.162
local terms energy: -151.361678
where:
bonds (distance) C4'-P energy: -26.219
bonds (distance) P-C4' energy: -29.720
flat angles C4'-P-C4' energy: -28.597
flat angles P-C4'-P energy: -21.863
tors. eta vs tors. theta energy: -44.963
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 383
Temperature: 1.000000
Total energy: -548.078885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.078885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.441030 (E_RNA)
where:
Base-Base interactions energy: -396.921
where: short stacking energy: -156.903
Base-Backbone interact. energy: -0.002
local terms energy: -151.517819
where:
bonds (distance) C4'-P energy: -19.621
bonds (distance) P-C4' energy: -29.631
flat angles C4'-P-C4' energy: -30.769
flat angles P-C4'-P energy: -23.830
tors. eta vs tors. theta energy: -47.667
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 383
Temperature: 1.050000
Total energy: -528.696498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.696498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.490626 (E_RNA)
where:
Base-Base interactions energy: -379.411
where: short stacking energy: -144.415
Base-Backbone interact. energy: -0.062
local terms energy: -150.018067
where:
bonds (distance) C4'-P energy: -24.246
bonds (distance) P-C4' energy: -30.376
flat angles C4'-P-C4' energy: -30.810
flat angles P-C4'-P energy: -21.106
tors. eta vs tors. theta energy: -43.481
Dist. restrs. and SS energy: 0.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 383
Temperature: 1.100000
Total energy: -545.443013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.443013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.740283 (E_RNA)
where:
Base-Base interactions energy: -388.230
where: short stacking energy: -150.090
Base-Backbone interact. energy: -0.732
local terms energy: -156.778815
where:
bonds (distance) C4'-P energy: -26.066
bonds (distance) P-C4' energy: -30.441
flat angles C4'-P-C4' energy: -29.017
flat angles P-C4'-P energy: -25.400
tors. eta vs tors. theta energy: -45.855
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 383
Temperature: 1.150000
Total energy: -512.503044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.503044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.957142 (E_RNA)
where:
Base-Base interactions energy: -374.273
where: short stacking energy: -146.352
Base-Backbone interact. energy: -0.003
local terms energy: -138.680887
where:
bonds (distance) C4'-P energy: -23.623
bonds (distance) P-C4' energy: -19.514
flat angles C4'-P-C4' energy: -32.405
flat angles P-C4'-P energy: -17.430
tors. eta vs tors. theta energy: -45.708
Dist. restrs. and SS energy: 0.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 383
Temperature: 1.200000
Total energy: -519.811736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.811736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.091416 (E_RNA)
where:
Base-Base interactions energy: -378.521
where: short stacking energy: -150.390
Base-Backbone interact. energy: -0.002
local terms energy: -141.568532
where:
bonds (distance) C4'-P energy: -25.635
bonds (distance) P-C4' energy: -23.313
flat angles C4'-P-C4' energy: -27.788
flat angles P-C4'-P energy: -16.978
tors. eta vs tors. theta energy: -47.853
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 383
Temperature: 1.250000
Total energy: -510.743189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.743189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.942948 (E_RNA)
where:
Base-Base interactions energy: -370.820
where: short stacking energy: -143.209
Base-Backbone interact. energy: -0.010
local terms energy: -140.409623
where:
bonds (distance) C4'-P energy: -15.208
bonds (distance) P-C4' energy: -27.231
flat angles C4'-P-C4' energy: -33.234
flat angles P-C4'-P energy: -21.061
tors. eta vs tors. theta energy: -43.675
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 383
Temperature: 1.300000
Total energy: -503.986109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.986109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.491241 (E_RNA)
where:
Base-Base interactions energy: -364.390
where: short stacking energy: -141.400
Base-Backbone interact. energy: -0.002
local terms energy: -140.099687
where:
bonds (distance) C4'-P energy: -16.791
bonds (distance) P-C4' energy: -25.214
flat angles C4'-P-C4' energy: -28.675
flat angles P-C4'-P energy: -23.403
tors. eta vs tors. theta energy: -46.017
Dist. restrs. and SS energy: 0.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 383
Temperature: 1.350000
Total energy: -439.726803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.726803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.924227 (E_RNA)
where:
Base-Base interactions energy: -318.828
where: short stacking energy: -118.128
Base-Backbone interact. energy: 3.062
local terms energy: -125.158178
where:
bonds (distance) C4'-P energy: -19.591
bonds (distance) P-C4' energy: -26.133
flat angles C4'-P-C4' energy: -24.237
flat angles P-C4'-P energy: -19.441
tors. eta vs tors. theta energy: -35.757
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: 1, replica: 6
=====================================
Write number: 384
Temperature: 0.900000
Total energy: -571.309656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.309656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.482588 (E_RNA)
where:
Base-Base interactions energy: -404.859
where: short stacking energy: -162.282
Base-Backbone interact. energy: -0.001
local terms energy: -166.623193
where:
bonds (distance) C4'-P energy: -28.586
bonds (distance) P-C4' energy: -29.742
flat angles C4'-P-C4' energy: -34.115
flat angles P-C4'-P energy: -24.611
tors. eta vs tors. theta energy: -49.568
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 384
Temperature: 0.950000
Total energy: -552.411815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.411815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.106136 (E_RNA)
where:
Base-Base interactions energy: -399.310
where: short stacking energy: -160.098
Base-Backbone interact. energy: -0.003
local terms energy: -153.847740
where:
bonds (distance) C4'-P energy: -27.685
bonds (distance) P-C4' energy: -25.633
flat angles C4'-P-C4' energy: -30.608
flat angles P-C4'-P energy: -21.739
tors. eta vs tors. theta energy: -48.184
Dist. restrs. and SS energy: 0.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 384
Temperature: 1.000000
Total energy: -545.482870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.482870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.550990 (E_RNA)
where:
Base-Base interactions energy: -395.461
where: short stacking energy: -153.156
Base-Backbone interact. energy: -0.004
local terms energy: -150.085857
where:
bonds (distance) C4'-P energy: -26.442
bonds (distance) P-C4' energy: -22.925
flat angles C4'-P-C4' energy: -29.045
flat angles P-C4'-P energy: -26.333
tors. eta vs tors. theta energy: -45.341
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 384
Temperature: 1.050000
Total energy: -553.689283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.689283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.037940 (E_RNA)
where:
Base-Base interactions energy: -397.234
where: short stacking energy: -160.234
Base-Backbone interact. energy: 0.597
local terms energy: -157.400452
where:
bonds (distance) C4'-P energy: -26.900
bonds (distance) P-C4' energy: -26.708
flat angles C4'-P-C4' energy: -33.406
flat angles P-C4'-P energy: -20.587
tors. eta vs tors. theta energy: -49.800
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: 9
=====================================
Write number: 384
Temperature: 1.100000
Total energy: -521.325339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.325339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.708952 (E_RNA)
where:
Base-Base interactions energy: -377.526
where: short stacking energy: -145.083
Base-Backbone interact. energy: -0.055
local terms energy: -144.128252
where:
bonds (distance) C4'-P energy: -22.045
bonds (distance) P-C4' energy: -26.759
flat angles C4'-P-C4' energy: -29.510
flat angles P-C4'-P energy: -22.368
tors. eta vs tors. theta energy: -43.446
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 384
Temperature: 1.150000
Total energy: -507.754208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.754208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.008649 (E_RNA)
where:
Base-Base interactions energy: -366.113
where: short stacking energy: -147.212
Base-Backbone interact. energy: -0.037
local terms energy: -141.859553
where:
bonds (distance) C4'-P energy: -25.945
bonds (distance) P-C4' energy: -16.256
flat angles C4'-P-C4' energy: -30.738
flat angles P-C4'-P energy: -23.249
tors. eta vs tors. theta energy: -45.672
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: 7, replica: 10
=====================================
Write number: 384
Temperature: 1.200000
Total energy: -517.030524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.030524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.289881 (E_RNA)
where:
Base-Base interactions energy: -369.252
where: short stacking energy: -140.045
Base-Backbone interact. energy: -0.002
local terms energy: -148.513435
where:
bonds (distance) C4'-P energy: -19.962
bonds (distance) P-C4' energy: -26.809
flat angles C4'-P-C4' energy: -35.363
flat angles P-C4'-P energy: -21.389
tors. eta vs tors. theta energy: -44.990
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 384
Temperature: 1.250000
Total energy: -517.208433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.208433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.069777 (E_RNA)
where:
Base-Base interactions energy: -374.164
where: short stacking energy: -144.726
Base-Backbone interact. energy: -0.001
local terms energy: -143.904388
where:
bonds (distance) C4'-P energy: -18.056
bonds (distance) P-C4' energy: -30.049
flat angles C4'-P-C4' energy: -30.436
flat angles P-C4'-P energy: -19.509
tors. eta vs tors. theta energy: -45.855
Dist. restrs. and SS energy: 0.861 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 384
Temperature: 1.300000
Total energy: -497.085359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.085359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.708979 (E_RNA)
where:
Base-Base interactions energy: -368.591
where: short stacking energy: -148.611
Base-Backbone interact. energy: -0.060
local terms energy: -129.057935
where:
bonds (distance) C4'-P energy: -22.795
bonds (distance) P-C4' energy: -23.100
flat angles C4'-P-C4' energy: -28.338
flat angles P-C4'-P energy: -9.036
tors. eta vs tors. theta energy: -45.789
Dist. restrs. and SS energy: 0.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 384
Temperature: 1.350000
Total energy: -446.186533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.186533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.137127 (E_RNA)
where:
Base-Base interactions energy: -329.006
where: short stacking energy: -119.953
Base-Backbone interact. energy: 2.559
local terms energy: -122.690096
where:
bonds (distance) C4'-P energy: -20.990
bonds (distance) P-C4' energy: -21.334
flat angles C4'-P-C4' energy: -22.134
flat angles P-C4'-P energy: -19.875
tors. eta vs tors. theta energy: -38.357
Dist. restrs. and SS energy: 2.951 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 385
Temperature: 0.900000
Total energy: -574.523934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.523934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.714139 (E_RNA)
where:
Base-Base interactions energy: -409.698
where: short stacking energy: -161.463
Base-Backbone interact. energy: -0.002
local terms energy: -165.014944
where:
bonds (distance) C4'-P energy: -27.126
bonds (distance) P-C4' energy: -29.947
flat angles C4'-P-C4' energy: -36.544
flat angles P-C4'-P energy: -23.690
tors. eta vs tors. theta energy: -47.708
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 385
Temperature: 0.950000
Total energy: -548.237121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.237121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.538689 (E_RNA)
where:
Base-Base interactions energy: -387.767
where: short stacking energy: -156.529
Base-Backbone interact. energy: -0.293
local terms energy: -160.479191
where:
bonds (distance) C4'-P energy: -28.899
bonds (distance) P-C4' energy: -28.850
flat angles C4'-P-C4' energy: -31.842
flat angles P-C4'-P energy: -21.440
tors. eta vs tors. theta energy: -49.448
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 385
Temperature: 1.000000
Total energy: -551.368686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.368686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.640533 (E_RNA)
where:
Base-Base interactions energy: -396.039
where: short stacking energy: -160.255
Base-Backbone interact. energy: -0.042
local terms energy: -155.560449
where:
bonds (distance) C4'-P energy: -25.196
bonds (distance) P-C4' energy: -23.362
flat angles C4'-P-C4' energy: -33.062
flat angles P-C4'-P energy: -23.628
tors. eta vs tors. theta energy: -50.312
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 385
Temperature: 1.050000
Total energy: -549.424766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.424766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.772810 (E_RNA)
where:
Base-Base interactions energy: -396.574
where: short stacking energy: -157.647
Base-Backbone interact. energy: -0.000
local terms energy: -153.197968
where:
bonds (distance) C4'-P energy: -20.882
bonds (distance) P-C4' energy: -25.845
flat angles C4'-P-C4' energy: -33.543
flat angles P-C4'-P energy: -26.503
tors. eta vs tors. theta energy: -46.425
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 385
Temperature: 1.100000
Total energy: -534.935661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.935661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.645535 (E_RNA)
where:
Base-Base interactions energy: -391.003
where: short stacking energy: -151.341
Base-Backbone interact. energy: -0.003
local terms energy: -144.638999
where:
bonds (distance) C4'-P energy: -21.822
bonds (distance) P-C4' energy: -28.529
flat angles C4'-P-C4' energy: -30.081
flat angles P-C4'-P energy: -18.938
tors. eta vs tors. theta energy: -45.269
Dist. restrs. and SS energy: 0.710 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 385
Temperature: 1.150000
Total energy: -522.591662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.591662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.888422 (E_RNA)
where:
Base-Base interactions energy: -375.041
where: short stacking energy: -141.325
Base-Backbone interact. energy: -0.002
local terms energy: -147.845515
where:
bonds (distance) C4'-P energy: -25.632
bonds (distance) P-C4' energy: -22.428
flat angles C4'-P-C4' energy: -30.813
flat angles P-C4'-P energy: -23.398
tors. eta vs tors. theta energy: -45.574
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 385
Temperature: 1.200000
Total energy: -522.220048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.220048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.941290 (E_RNA)
where:
Base-Base interactions energy: -380.317
where: short stacking energy: -145.328
Base-Backbone interact. energy: 0.051
local terms energy: -142.674728
where:
bonds (distance) C4'-P energy: -19.081
bonds (distance) P-C4' energy: -26.083
flat angles C4'-P-C4' energy: -27.256
flat angles P-C4'-P energy: -24.455
tors. eta vs tors. theta energy: -45.800
Dist. restrs. and SS energy: 0.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 385
Temperature: 1.250000
Total energy: -512.862661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.862661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.382574 (E_RNA)
where:
Base-Base interactions energy: -386.788
where: short stacking energy: -153.143
Base-Backbone interact. energy: 0.332
local terms energy: -127.261197
where:
bonds (distance) C4'-P energy: -16.091
bonds (distance) P-C4' energy: -22.655
flat angles C4'-P-C4' energy: -28.959
flat angles P-C4'-P energy: -16.297
tors. eta vs tors. theta energy: -43.259
Dist. restrs. and SS energy: 0.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 385
Temperature: 1.300000
Total energy: -498.221993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.221993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.733154 (E_RNA)
where:
Base-Base interactions energy: -368.667
where: short stacking energy: -147.893
Base-Backbone interact. energy: -0.002
local terms energy: -130.063716
where:
bonds (distance) C4'-P energy: -20.098
bonds (distance) P-C4' energy: -14.774
flat angles C4'-P-C4' energy: -25.282
flat angles P-C4'-P energy: -21.267
tors. eta vs tors. theta energy: -48.642
Dist. restrs. and SS energy: 0.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 385
Temperature: 1.350000
Total energy: -452.181530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.181530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.237757 (E_RNA)
where:
Base-Base interactions energy: -330.330
where: short stacking energy: -127.784
Base-Backbone interact. energy: 0.552
local terms energy: -123.531326
where:
bonds (distance) C4'-P energy: -21.825
bonds (distance) P-C4' energy: -18.911
flat angles C4'-P-C4' energy: -27.774
flat angles P-C4'-P energy: -15.371
tors. eta vs tors. theta energy: -39.649
Dist. restrs. and SS energy: 1.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 386
Temperature: 0.900000
Total energy: -566.990769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.990769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.157847 (E_RNA)
where:
Base-Base interactions energy: -401.019
where: short stacking energy: -159.299
Base-Backbone interact. energy: -0.001
local terms energy: -166.580502
where:
bonds (distance) C4'-P energy: -29.128
bonds (distance) P-C4' energy: -31.416
flat angles C4'-P-C4' energy: -34.256
flat angles P-C4'-P energy: -24.910
tors. eta vs tors. theta energy: -46.870
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 386
Temperature: 0.950000
Total energy: -545.032853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.032853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.416012 (E_RNA)
where:
Base-Base interactions energy: -381.561
where: short stacking energy: -146.978
Base-Backbone interact. energy: -0.014
local terms energy: -163.840307
where:
bonds (distance) C4'-P energy: -29.132
bonds (distance) P-C4' energy: -31.881
flat angles C4'-P-C4' energy: -34.119
flat angles P-C4'-P energy: -25.031
tors. eta vs tors. theta energy: -43.678
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 386
Temperature: 1.000000
Total energy: -562.657572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.657572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.020755 (E_RNA)
where:
Base-Base interactions energy: -398.410
where: short stacking energy: -158.389
Base-Backbone interact. energy: -0.000
local terms energy: -164.610014
where:
bonds (distance) C4'-P energy: -30.073
bonds (distance) P-C4' energy: -28.095
flat angles C4'-P-C4' energy: -33.555
flat angles P-C4'-P energy: -24.876
tors. eta vs tors. theta energy: -48.011
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 386
Temperature: 1.050000
Total energy: -536.545214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.545214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.015510 (E_RNA)
where:
Base-Base interactions energy: -376.913
where: short stacking energy: -146.656
Base-Backbone interact. energy: -0.045
local terms energy: -160.057458
where:
bonds (distance) C4'-P energy: -24.966
bonds (distance) P-C4' energy: -30.633
flat angles C4'-P-C4' energy: -33.239
flat angles P-C4'-P energy: -23.083
tors. eta vs tors. theta energy: -48.137
Dist. restrs. and SS energy: 0.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 386
Temperature: 1.100000
Total energy: -528.942955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.942955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.400703 (E_RNA)
where:
Base-Base interactions energy: -372.237
where: short stacking energy: -147.395
Base-Backbone interact. energy: -0.001
local terms energy: -157.162734
where:
bonds (distance) C4'-P energy: -23.941
bonds (distance) P-C4' energy: -27.074
flat angles C4'-P-C4' energy: -31.698
flat angles P-C4'-P energy: -24.313
tors. eta vs tors. theta energy: -50.136
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 386
Temperature: 1.150000
Total energy: -525.172193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.172193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.512895 (E_RNA)
where:
Base-Base interactions energy: -393.689
where: short stacking energy: -155.009
Base-Backbone interact. energy: -0.007
local terms energy: -132.761031
where:
bonds (distance) C4'-P energy: -14.875
bonds (distance) P-C4' energy: -14.771
flat angles C4'-P-C4' energy: -31.205
flat angles P-C4'-P energy: -22.455
tors. eta vs tors. theta energy: -49.456
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.945 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 386
Temperature: 1.200000
Total energy: -516.405698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.405698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.506531 (E_RNA)
where:
Base-Base interactions energy: -370.458
where: short stacking energy: -140.013
Base-Backbone interact. energy: -0.030
local terms energy: -146.018315
where:
bonds (distance) C4'-P energy: -20.081
bonds (distance) P-C4' energy: -25.115
flat angles C4'-P-C4' energy: -30.972
flat angles P-C4'-P energy: -24.754
tors. eta vs tors. theta energy: -45.097
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 386
Temperature: 1.250000
Total energy: -511.319988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.319988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.744897 (E_RNA)
where:
Base-Base interactions energy: -364.826
where: short stacking energy: -143.565
Base-Backbone interact. energy: -0.133
local terms energy: -146.784943
where:
bonds (distance) C4'-P energy: -25.224
bonds (distance) P-C4' energy: -29.727
flat angles C4'-P-C4' energy: -29.376
flat angles P-C4'-P energy: -18.031
tors. eta vs tors. theta energy: -44.427
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 386
Temperature: 1.300000
Total energy: -508.689124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.689124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.852841 (E_RNA)
where:
Base-Base interactions energy: -369.032
where: short stacking energy: -141.050
Base-Backbone interact. energy: -0.293
local terms energy: -139.527985
where:
bonds (distance) C4'-P energy: -25.469
bonds (distance) P-C4' energy: -24.256
flat angles C4'-P-C4' energy: -31.470
flat angles P-C4'-P energy: -13.021
tors. eta vs tors. theta energy: -45.312
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 386
Temperature: 1.350000
Total energy: -460.233843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.233843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.723421 (E_RNA)
where:
Base-Base interactions energy: -348.447
where: short stacking energy: -130.409
Base-Backbone interact. energy: -0.123
local terms energy: -112.152543
where:
bonds (distance) C4'-P energy: -13.455
bonds (distance) P-C4' energy: -16.792
flat angles C4'-P-C4' energy: -29.595
flat angles P-C4'-P energy: -14.102
tors. eta vs tors. theta energy: -38.209
Dist. restrs. and SS energy: 0.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 387
Temperature: 0.900000
Total energy: -574.680326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.680326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.974307 (E_RNA)
where:
Base-Base interactions energy: -410.873
where: short stacking energy: -160.296
Base-Backbone interact. energy: -0.004
local terms energy: -164.344505
where:
bonds (distance) C4'-P energy: -27.581
bonds (distance) P-C4' energy: -29.470
flat angles C4'-P-C4' energy: -33.303
flat angles P-C4'-P energy: -24.002
tors. eta vs tors. theta energy: -49.988
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 387
Temperature: 0.950000
Total energy: -561.860757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.860757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.943401 (E_RNA)
where:
Base-Base interactions energy: -397.535
where: short stacking energy: -155.399
Base-Backbone interact. energy: -0.001
local terms energy: -164.407605
where:
bonds (distance) C4'-P energy: -29.219
bonds (distance) P-C4' energy: -27.003
flat angles C4'-P-C4' energy: -33.734
flat angles P-C4'-P energy: -23.743
tors. eta vs tors. theta energy: -50.709
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 387
Temperature: 1.000000
Total energy: -542.219402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.219402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.510142 (E_RNA)
where:
Base-Base interactions energy: -390.453
where: short stacking energy: -149.533
Base-Backbone interact. energy: -0.009
local terms energy: -152.048843
where:
bonds (distance) C4'-P energy: -21.156
bonds (distance) P-C4' energy: -30.070
flat angles C4'-P-C4' energy: -32.378
flat angles P-C4'-P energy: -22.315
tors. eta vs tors. theta energy: -46.131
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 387
Temperature: 1.050000
Total energy: -544.416113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.416113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.493017 (E_RNA)
where:
Base-Base interactions energy: -394.749
where: short stacking energy: -150.684
Base-Backbone interact. energy: -0.002
local terms energy: -150.016957
where:
bonds (distance) C4'-P energy: -22.734
bonds (distance) P-C4' energy: -29.635
flat angles C4'-P-C4' energy: -27.447
flat angles P-C4'-P energy: -24.142
tors. eta vs tors. theta energy: -46.059
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 387
Temperature: 1.100000
Total energy: -529.535237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.535237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.724403 (E_RNA)
where:
Base-Base interactions energy: -379.931
where: short stacking energy: -148.681
Base-Backbone interact. energy: -0.027
local terms energy: -149.766682
where:
bonds (distance) C4'-P energy: -31.135
bonds (distance) P-C4' energy: -23.514
flat angles C4'-P-C4' energy: -29.223
flat angles P-C4'-P energy: -20.345
tors. eta vs tors. theta energy: -45.549
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 387
Temperature: 1.150000
Total energy: -518.322789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.322789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.841700 (E_RNA)
where:
Base-Base interactions energy: -372.135
where: short stacking energy: -145.824
Base-Backbone interact. energy: -0.028
local terms energy: -146.678553
where:
bonds (distance) C4'-P energy: -25.246
bonds (distance) P-C4' energy: -25.645
flat angles C4'-P-C4' energy: -32.240
flat angles P-C4'-P energy: -18.182
tors. eta vs tors. theta energy: -45.365
Dist. restrs. and SS energy: 0.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 387
Temperature: 1.200000
Total energy: -523.381552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.381552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.268485 (E_RNA)
where:
Base-Base interactions energy: -371.386
where: short stacking energy: -147.347
Base-Backbone interact. energy: -0.044
local terms energy: -152.837970
where:
bonds (distance) C4'-P energy: -25.100
bonds (distance) P-C4' energy: -27.815
flat angles C4'-P-C4' energy: -28.610
flat angles P-C4'-P energy: -24.637
tors. eta vs tors. theta energy: -46.675
Dist. restrs. and SS energy: 0.887 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 387
Temperature: 1.250000
Total energy: -520.253614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.253614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.731417 (E_RNA)
where:
Base-Base interactions energy: -374.027
where: short stacking energy: -151.010
Base-Backbone interact. energy: -0.005
local terms energy: -146.699372
where:
bonds (distance) C4'-P energy: -20.263
bonds (distance) P-C4' energy: -26.442
flat angles C4'-P-C4' energy: -33.525
flat angles P-C4'-P energy: -19.361
tors. eta vs tors. theta energy: -47.108
Dist. restrs. and SS energy: 0.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 387
Temperature: 1.300000
Total energy: -486.373570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.373570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.603720 (E_RNA)
where:
Base-Base interactions energy: -352.515
where: short stacking energy: -131.944
Base-Backbone interact. energy: -0.007
local terms energy: -134.082051
where:
bonds (distance) C4'-P energy: -23.686
bonds (distance) P-C4' energy: -19.264
flat angles C4'-P-C4' energy: -30.545
flat angles P-C4'-P energy: -19.392
tors. eta vs tors. theta energy: -41.194
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 387
Temperature: 1.350000
Total energy: -452.433896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.433896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.846315 (E_RNA)
where:
Base-Base interactions energy: -337.167
where: short stacking energy: -121.220
Base-Backbone interact. energy: -0.049
local terms energy: -117.065698
where:
bonds (distance) C4'-P energy: -22.043
bonds (distance) P-C4' energy: -19.843
flat angles C4'-P-C4' energy: -22.613
flat angles P-C4'-P energy: -16.576
tors. eta vs tors. theta energy: -35.990
Dist. restrs. and SS energy: 0.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.436 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 388
Temperature: 0.900000
Total energy: -568.897560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.897560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.005537 (E_RNA)
where:
Base-Base interactions energy: -405.525
where: short stacking energy: -163.999
Base-Backbone interact. energy: -0.004
local terms energy: -163.477229
where:
bonds (distance) C4'-P energy: -28.722
bonds (distance) P-C4' energy: -23.020
flat angles C4'-P-C4' energy: -35.648
flat angles P-C4'-P energy: -26.826
tors. eta vs tors. theta energy: -49.262
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 388
Temperature: 0.950000
Total energy: -555.473988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.473988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.834809 (E_RNA)
where:
Base-Base interactions energy: -393.492
where: short stacking energy: -156.136
Base-Backbone interact. energy: -0.602
local terms energy: -164.594155
where:
bonds (distance) C4'-P energy: -24.438
bonds (distance) P-C4' energy: -30.897
flat angles C4'-P-C4' energy: -34.845
flat angles P-C4'-P energy: -25.045
tors. eta vs tors. theta energy: -49.369
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.853 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 388
Temperature: 1.000000
Total energy: -559.743221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.743221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.875697 (E_RNA)
where:
Base-Base interactions energy: -394.507
where: short stacking energy: -158.313
Base-Backbone interact. energy: -0.002
local terms energy: -165.384682
where:
bonds (distance) C4'-P energy: -28.441
bonds (distance) P-C4' energy: -31.095
flat angles C4'-P-C4' energy: -33.287
flat angles P-C4'-P energy: -24.705
tors. eta vs tors. theta energy: -47.856
Dist. restrs. and SS energy: 0.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 388
Temperature: 1.050000
Total energy: -545.390270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.390270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.852270 (E_RNA)
where:
Base-Base interactions energy: -387.200
where: short stacking energy: -149.611
Base-Backbone interact. energy: -0.082
local terms energy: -158.570240
where:
bonds (distance) C4'-P energy: -29.030
bonds (distance) P-C4' energy: -29.587
flat angles C4'-P-C4' energy: -30.942
flat angles P-C4'-P energy: -22.555
tors. eta vs tors. theta energy: -46.456
Dist. restrs. and SS energy: 0.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 388
Temperature: 1.100000
Total energy: -518.951351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.951351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.357125 (E_RNA)
where:
Base-Base interactions energy: -369.001
where: short stacking energy: -149.058
Base-Backbone interact. energy: 0.084
local terms energy: -150.439929
where:
bonds (distance) C4'-P energy: -30.614
bonds (distance) P-C4' energy: -25.821
flat angles C4'-P-C4' energy: -28.264
flat angles P-C4'-P energy: -20.662
tors. eta vs tors. theta energy: -45.079
Dist. restrs. and SS energy: 0.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 388
Temperature: 1.150000
Total energy: -526.934483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.934483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.528990 (E_RNA)
where:
Base-Base interactions energy: -379.767
where: short stacking energy: -147.530
Base-Backbone interact. energy: -0.604
local terms energy: -147.158048
where:
bonds (distance) C4'-P energy: -23.802
bonds (distance) P-C4' energy: -23.943
flat angles C4'-P-C4' energy: -28.522
flat angles P-C4'-P energy: -24.410
tors. eta vs tors. theta energy: -46.481
Dist. restrs. and SS energy: 0.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 388
Temperature: 1.200000
Total energy: -522.091764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.091764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.598956 (E_RNA)
where:
Base-Base interactions energy: -372.892
where: short stacking energy: -148.901
Base-Backbone interact. energy: -0.016
local terms energy: -149.691037
where:
bonds (distance) C4'-P energy: -27.210
bonds (distance) P-C4' energy: -20.826
flat angles C4'-P-C4' energy: -30.822
flat angles P-C4'-P energy: -24.729
tors. eta vs tors. theta energy: -46.105
Dist. restrs. and SS energy: 0.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 388
Temperature: 1.250000
Total energy: -507.672112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.672112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.572260 (E_RNA)
where:
Base-Base interactions energy: -362.660
where: short stacking energy: -146.929
Base-Backbone interact. energy: -0.007
local terms energy: -145.905349
where:
bonds (distance) C4'-P energy: -24.399
bonds (distance) P-C4' energy: -24.748
flat angles C4'-P-C4' energy: -29.171
flat angles P-C4'-P energy: -22.574
tors. eta vs tors. theta energy: -45.014
Dist. restrs. and SS energy: 0.900 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 388
Temperature: 1.300000
Total energy: -506.307614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.307614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.554299 (E_RNA)
where:
Base-Base interactions energy: -366.698
where: short stacking energy: -143.201
Base-Backbone interact. energy: 0.858
local terms energy: -140.713757
where:
bonds (distance) C4'-P energy: -22.240
bonds (distance) P-C4' energy: -24.751
flat angles C4'-P-C4' energy: -23.455
flat angles P-C4'-P energy: -26.136
tors. eta vs tors. theta energy: -44.132
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 388
Temperature: 1.350000
Total energy: -492.778451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.778451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.063453 (E_RNA)
where:
Base-Base interactions energy: -355.747
where: short stacking energy: -139.378
Base-Backbone interact. energy: 1.486
local terms energy: -138.802668
where:
bonds (distance) C4'-P energy: -24.318
bonds (distance) P-C4' energy: -22.267
flat angles C4'-P-C4' energy: -26.150
flat angles P-C4'-P energy: -22.467
tors. eta vs tors. theta energy: -43.602
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: 1, replica: 8
=====================================
Write number: 389
Temperature: 0.900000
Total energy: -561.215880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.215880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.744664 (E_RNA)
where:
Base-Base interactions energy: -397.992
where: short stacking energy: -161.085
Base-Backbone interact. energy: -0.213
local terms energy: -163.539727
where:
bonds (distance) C4'-P energy: -29.983
bonds (distance) P-C4' energy: -27.962
flat angles C4'-P-C4' energy: -31.613
flat angles P-C4'-P energy: -23.729
tors. eta vs tors. theta energy: -50.253
Dist. restrs. and SS energy: 0.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 389
Temperature: 0.950000
Total energy: -553.291958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.291958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.400050 (E_RNA)
where:
Base-Base interactions energy: -396.781
where: short stacking energy: -153.744
Base-Backbone interact. energy: -0.068
local terms energy: -156.550995
where:
bonds (distance) C4'-P energy: -24.673
bonds (distance) P-C4' energy: -29.880
flat angles C4'-P-C4' energy: -29.655
flat angles P-C4'-P energy: -23.561
tors. eta vs tors. theta energy: -48.781
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 389
Temperature: 1.000000
Total energy: -559.125258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.125258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.365779 (E_RNA)
where:
Base-Base interactions energy: -393.536
where: short stacking energy: -153.652
Base-Backbone interact. energy: -0.029
local terms energy: -165.800909
where:
bonds (distance) C4'-P energy: -28.076
bonds (distance) P-C4' energy: -30.142
flat angles C4'-P-C4' energy: -31.935
flat angles P-C4'-P energy: -25.265
tors. eta vs tors. theta energy: -50.383
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 389
Temperature: 1.050000
Total energy: -537.560526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.560526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.740864 (E_RNA)
where:
Base-Base interactions energy: -391.539
where: short stacking energy: -156.634
Base-Backbone interact. energy: -0.004
local terms energy: -146.198094
where:
bonds (distance) C4'-P energy: -23.801
bonds (distance) P-C4' energy: -25.943
flat angles C4'-P-C4' energy: -25.776
flat angles P-C4'-P energy: -21.141
tors. eta vs tors. theta energy: -49.537
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 389
Temperature: 1.100000
Total energy: -542.577006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.577006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.897121 (E_RNA)
where:
Base-Base interactions energy: -381.538
where: short stacking energy: -147.275
Base-Backbone interact. energy: -0.001
local terms energy: -161.357708
where:
bonds (distance) C4'-P energy: -28.988
bonds (distance) P-C4' energy: -28.188
flat angles C4'-P-C4' energy: -35.897
flat angles P-C4'-P energy: -19.994
tors. eta vs tors. theta energy: -48.291
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 389
Temperature: 1.150000
Total energy: -539.729828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.729828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.769780 (E_RNA)
where:
Base-Base interactions energy: -391.070
where: short stacking energy: -151.299
Base-Backbone interact. energy: -0.167
local terms energy: -148.532161
where:
bonds (distance) C4'-P energy: -17.655
bonds (distance) P-C4' energy: -30.823
flat angles C4'-P-C4' energy: -31.839
flat angles P-C4'-P energy: -23.117
tors. eta vs tors. theta energy: -45.097
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: 9
=====================================
Write number: 389
Temperature: 1.200000
Total energy: -521.996434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.996434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.206155 (E_RNA)
where:
Base-Base interactions energy: -374.776
where: short stacking energy: -139.867
Base-Backbone interact. energy: -0.181
local terms energy: -147.249730
where:
bonds (distance) C4'-P energy: -22.028
bonds (distance) P-C4' energy: -27.780
flat angles C4'-P-C4' energy: -33.574
flat angles P-C4'-P energy: -20.246
tors. eta vs tors. theta energy: -43.622
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 389
Temperature: 1.250000
Total energy: -518.103593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.103593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.414933 (E_RNA)
where:
Base-Base interactions energy: -368.675
where: short stacking energy: -143.081
Base-Backbone interact. energy: -0.001
local terms energy: -149.739675
where:
bonds (distance) C4'-P energy: -22.029
bonds (distance) P-C4' energy: -26.746
flat angles C4'-P-C4' energy: -31.063
flat angles P-C4'-P energy: -22.240
tors. eta vs tors. theta energy: -47.662
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 389
Temperature: 1.300000
Total energy: -502.186924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.186924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.339877 (E_RNA)
where:
Base-Base interactions energy: -370.117
where: short stacking energy: -139.861
Base-Backbone interact. energy: -0.005
local terms energy: -132.217970
where:
bonds (distance) C4'-P energy: -21.669
bonds (distance) P-C4' energy: -25.496
flat angles C4'-P-C4' energy: -20.666
flat angles P-C4'-P energy: -17.609
tors. eta vs tors. theta energy: -46.777
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 389
Temperature: 1.350000
Total energy: -487.234356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.234356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.676938 (E_RNA)
where:
Base-Base interactions energy: -356.692
where: short stacking energy: -137.842
Base-Backbone interact. energy: 1.326
local terms energy: -132.311197
where:
bonds (distance) C4'-P energy: -20.366
bonds (distance) P-C4' energy: -17.995
flat angles C4'-P-C4' energy: -28.558
flat angles P-C4'-P energy: -20.238
tors. eta vs tors. theta energy: -45.155
Dist. restrs. and SS energy: 0.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 390
Temperature: 0.900000
Total energy: -568.283627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.283627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.560856 (E_RNA)
where:
Base-Base interactions energy: -398.247
where: short stacking energy: -159.926
Base-Backbone interact. energy: 0.812
local terms energy: -171.125842
where:
bonds (distance) C4'-P energy: -28.130
bonds (distance) P-C4' energy: -32.891
flat angles C4'-P-C4' energy: -35.187
flat angles P-C4'-P energy: -26.340
tors. eta vs tors. theta energy: -48.578
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 390
Temperature: 0.950000
Total energy: -557.216589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.216589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.670653 (E_RNA)
where:
Base-Base interactions energy: -390.382
where: short stacking energy: -156.411
Base-Backbone interact. energy: -0.001
local terms energy: -167.287079
where:
bonds (distance) C4'-P energy: -30.797
bonds (distance) P-C4' energy: -26.123
flat angles C4'-P-C4' energy: -34.379
flat angles P-C4'-P energy: -26.655
tors. eta vs tors. theta energy: -49.334
Dist. restrs. and SS energy: 0.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 390
Temperature: 1.000000
Total energy: -552.029322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.029322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.242622 (E_RNA)
where:
Base-Base interactions energy: -395.843
where: short stacking energy: -155.320
Base-Backbone interact. energy: -0.002
local terms energy: -157.399752
where:
bonds (distance) C4'-P energy: -23.622
bonds (distance) P-C4' energy: -21.338
flat angles C4'-P-C4' energy: -34.800
flat angles P-C4'-P energy: -29.223
tors. eta vs tors. theta energy: -48.418
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.002 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 390
Temperature: 1.050000
Total energy: -536.061058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.061058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.331270 (E_RNA)
where:
Base-Base interactions energy: -380.337
where: short stacking energy: -147.691
Base-Backbone interact. energy: -0.001
local terms energy: -155.992860
where:
bonds (distance) C4'-P energy: -27.817
bonds (distance) P-C4' energy: -31.499
flat angles C4'-P-C4' energy: -30.375
flat angles P-C4'-P energy: -22.011
tors. eta vs tors. theta energy: -44.291
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 390
Temperature: 1.100000
Total energy: -525.666478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.666478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.995954 (E_RNA)
where:
Base-Base interactions energy: -377.801
where: short stacking energy: -147.636
Base-Backbone interact. energy: -0.167
local terms energy: -148.028192
where:
bonds (distance) C4'-P energy: -24.273
bonds (distance) P-C4' energy: -27.951
flat angles C4'-P-C4' energy: -30.380
flat angles P-C4'-P energy: -21.103
tors. eta vs tors. theta energy: -44.321
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 390
Temperature: 1.150000
Total energy: -512.301271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.301271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.604450 (E_RNA)
where:
Base-Base interactions energy: -369.468
where: short stacking energy: -138.972
Base-Backbone interact. energy: -0.040
local terms energy: -143.096031
where:
bonds (distance) C4'-P energy: -30.964
bonds (distance) P-C4' energy: -18.999
flat angles C4'-P-C4' energy: -27.231
flat angles P-C4'-P energy: -21.209
tors. eta vs tors. theta energy: -44.693
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 390
Temperature: 1.200000
Total energy: -530.691684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.691684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.847589 (E_RNA)
where:
Base-Base interactions energy: -382.947
where: short stacking energy: -145.942
Base-Backbone interact. energy: -0.003
local terms energy: -147.897435
where:
bonds (distance) C4'-P energy: -24.667
bonds (distance) P-C4' energy: -25.505
flat angles C4'-P-C4' energy: -29.361
flat angles P-C4'-P energy: -22.513
tors. eta vs tors. theta energy: -45.851
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 390
Temperature: 1.250000
Total energy: -517.503255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.503255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.668158 (E_RNA)
where:
Base-Base interactions energy: -375.651
where: short stacking energy: -143.540
Base-Backbone interact. energy: -0.047
local terms energy: -141.970439
where:
bonds (distance) C4'-P energy: -15.372
bonds (distance) P-C4' energy: -26.418
flat angles C4'-P-C4' energy: -29.823
flat angles P-C4'-P energy: -23.708
tors. eta vs tors. theta energy: -46.650
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 390
Temperature: 1.300000
Total energy: -492.862205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.862205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.126991 (E_RNA)
where:
Base-Base interactions energy: -358.435
where: short stacking energy: -136.613
Base-Backbone interact. energy: -0.295
local terms energy: -134.569874
where:
bonds (distance) C4'-P energy: -27.701
bonds (distance) P-C4' energy: -20.736
flat angles C4'-P-C4' energy: -22.516
flat angles P-C4'-P energy: -19.415
tors. eta vs tors. theta energy: -44.202
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 390
Temperature: 1.350000
Total energy: -483.861950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.861950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.189234 (E_RNA)
where:
Base-Base interactions energy: -358.346
where: short stacking energy: -134.572
Base-Backbone interact. energy: -0.021
local terms energy: -125.821955
where:
bonds (distance) C4'-P energy: -26.399
bonds (distance) P-C4' energy: -16.511
flat angles C4'-P-C4' energy: -26.134
flat angles P-C4'-P energy: -18.579
tors. eta vs tors. theta energy: -38.198
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: 1, replica: 8
=====================================
Write number: 391
Temperature: 0.900000
Total energy: -568.272255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.272255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.565464 (E_RNA)
where:
Base-Base interactions energy: -405.294
where: short stacking energy: -164.553
Base-Backbone interact. energy: -0.001
local terms energy: -163.270807
where:
bonds (distance) C4'-P energy: -25.723
bonds (distance) P-C4' energy: -25.788
flat angles C4'-P-C4' energy: -34.356
flat angles P-C4'-P energy: -26.686
tors. eta vs tors. theta energy: -50.718
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 391
Temperature: 0.950000
Total energy: -550.368874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.368874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.725787 (E_RNA)
where:
Base-Base interactions energy: -386.374
where: short stacking energy: -152.595
Base-Backbone interact. energy: -0.048
local terms energy: -164.303205
where:
bonds (distance) C4'-P energy: -29.721
bonds (distance) P-C4' energy: -31.146
flat angles C4'-P-C4' energy: -29.800
flat angles P-C4'-P energy: -25.591
tors. eta vs tors. theta energy: -48.046
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 391
Temperature: 1.000000
Total energy: -549.640086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.640086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.849665 (E_RNA)
where:
Base-Base interactions energy: -398.008
where: short stacking energy: -161.012
Base-Backbone interact. energy: -0.005
local terms energy: -151.890957
where:
bonds (distance) C4'-P energy: -20.881
bonds (distance) P-C4' energy: -31.978
flat angles C4'-P-C4' energy: -29.850
flat angles P-C4'-P energy: -20.086
tors. eta vs tors. theta energy: -49.096
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 391
Temperature: 1.050000
Total energy: -535.050658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.050658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.871881 (E_RNA)
where:
Base-Base interactions energy: -389.476
where: short stacking energy: -153.615
Base-Backbone interact. energy: -0.176
local terms energy: -146.219612
where:
bonds (distance) C4'-P energy: -19.271
bonds (distance) P-C4' energy: -25.701
flat angles C4'-P-C4' energy: -28.637
flat angles P-C4'-P energy: -23.841
tors. eta vs tors. theta energy: -48.770
Dist. restrs. and SS energy: 0.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 391
Temperature: 1.100000
Total energy: -524.745189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.745189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.024849 (E_RNA)
where:
Base-Base interactions energy: -372.267
where: short stacking energy: -143.560
Base-Backbone interact. energy: -0.399
local terms energy: -152.358526
where:
bonds (distance) C4'-P energy: -29.803
bonds (distance) P-C4' energy: -29.149
flat angles C4'-P-C4' energy: -30.086
flat angles P-C4'-P energy: -21.541
tors. eta vs tors. theta energy: -41.780
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 391
Temperature: 1.150000
Total energy: -523.250798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.250798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.586428 (E_RNA)
where:
Base-Base interactions energy: -381.607
where: short stacking energy: -146.580
Base-Backbone interact. energy: -0.313
local terms energy: -141.666138
where:
bonds (distance) C4'-P energy: -17.510
bonds (distance) P-C4' energy: -29.349
flat angles C4'-P-C4' energy: -29.170
flat angles P-C4'-P energy: -21.686
tors. eta vs tors. theta energy: -43.951
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 391
Temperature: 1.200000
Total energy: -515.425978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.425978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.914275 (E_RNA)
where:
Base-Base interactions energy: -374.707
where: short stacking energy: -143.659
Base-Backbone interact. energy: -0.006
local terms energy: -142.200824
where:
bonds (distance) C4'-P energy: -19.142
bonds (distance) P-C4' energy: -32.361
flat angles C4'-P-C4' energy: -27.588
flat angles P-C4'-P energy: -20.422
tors. eta vs tors. theta energy: -42.688
Dist. restrs. and SS energy: 1.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 391
Temperature: 1.250000
Total energy: -517.771988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.771988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.881636 (E_RNA)
where:
Base-Base interactions energy: -371.819
where: short stacking energy: -142.640
Base-Backbone interact. energy: -0.001
local terms energy: -146.061074
where:
bonds (distance) C4'-P energy: -22.534
bonds (distance) P-C4' energy: -26.465
flat angles C4'-P-C4' energy: -30.928
flat angles P-C4'-P energy: -22.263
tors. eta vs tors. theta energy: -43.871
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 391
Temperature: 1.300000
Total energy: -489.547460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.547460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.627223 (E_RNA)
where:
Base-Base interactions energy: -357.632
where: short stacking energy: -135.042
Base-Backbone interact. energy: -0.170
local terms energy: -133.823200
where:
bonds (distance) C4'-P energy: -11.832
bonds (distance) P-C4' energy: -25.534
flat angles C4'-P-C4' energy: -31.417
flat angles P-C4'-P energy: -20.285
tors. eta vs tors. theta energy: -44.756
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.998 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 391
Temperature: 1.350000
Total energy: -481.928962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.928962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.392618 (E_RNA)
where:
Base-Base interactions energy: -350.762
where: short stacking energy: -130.040
Base-Backbone interact. energy: -0.011
local terms energy: -131.619877
where:
bonds (distance) C4'-P energy: -15.284
bonds (distance) P-C4' energy: -23.624
flat angles C4'-P-C4' energy: -30.520
flat angles P-C4'-P energy: -20.238
tors. eta vs tors. theta energy: -41.954
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 392
Temperature: 0.900000
Total energy: -558.624385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.624385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.812480 (E_RNA)
where:
Base-Base interactions energy: -396.150
where: short stacking energy: -152.018
Base-Backbone interact. energy: 0.672
local terms energy: -163.334988
where:
bonds (distance) C4'-P energy: -27.949
bonds (distance) P-C4' energy: -31.286
flat angles C4'-P-C4' energy: -34.589
flat angles P-C4'-P energy: -25.234
tors. eta vs tors. theta energy: -44.277
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 392
Temperature: 0.950000
Total energy: -567.252210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.252210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.295608 (E_RNA)
where:
Base-Base interactions energy: -404.301
where: short stacking energy: -160.997
Base-Backbone interact. energy: -0.004
local terms energy: -162.990797
where:
bonds (distance) C4'-P energy: -26.852
bonds (distance) P-C4' energy: -31.455
flat angles C4'-P-C4' energy: -31.559
flat angles P-C4'-P energy: -23.588
tors. eta vs tors. theta energy: -49.536
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: 5
=====================================
Write number: 392
Temperature: 1.000000
Total energy: -547.948882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.948882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.502173 (E_RNA)
where:
Base-Base interactions energy: -392.641
where: short stacking energy: -159.295
Base-Backbone interact. energy: -0.005
local terms energy: -155.855667
where:
bonds (distance) C4'-P energy: -24.110
bonds (distance) P-C4' energy: -30.163
flat angles C4'-P-C4' energy: -30.068
flat angles P-C4'-P energy: -20.066
tors. eta vs tors. theta energy: -51.449
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: 4, replica: 6
=====================================
Write number: 392
Temperature: 1.050000
Total energy: -532.104753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.104753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.443848 (E_RNA)
where:
Base-Base interactions energy: -379.670
where: short stacking energy: -152.904
Base-Backbone interact. energy: -0.022
local terms energy: -152.751866
where:
bonds (distance) C4'-P energy: -24.114
bonds (distance) P-C4' energy: -28.702
flat angles C4'-P-C4' energy: -32.744
flat angles P-C4'-P energy: -19.972
tors. eta vs tors. theta energy: -47.220
Dist. restrs. and SS energy: 0.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 392
Temperature: 1.100000
Total energy: -528.568996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.568996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.739220 (E_RNA)
where:
Base-Base interactions energy: -382.167
where: short stacking energy: -148.862
Base-Backbone interact. energy: -0.028
local terms energy: -146.544245
where:
bonds (distance) C4'-P energy: -27.639
bonds (distance) P-C4' energy: -26.584
flat angles C4'-P-C4' energy: -26.965
flat angles P-C4'-P energy: -20.431
tors. eta vs tors. theta energy: -44.926
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 392
Temperature: 1.150000
Total energy: -528.326622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.326622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.888033 (E_RNA)
where:
Base-Base interactions energy: -372.524
where: short stacking energy: -143.263
Base-Backbone interact. energy: -0.001
local terms energy: -156.362788
where:
bonds (distance) C4'-P energy: -24.903
bonds (distance) P-C4' energy: -32.639
flat angles C4'-P-C4' energy: -27.600
flat angles P-C4'-P energy: -26.042
tors. eta vs tors. theta energy: -45.179
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: 9
=====================================
Write number: 392
Temperature: 1.200000
Total energy: -508.976688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.976688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.143055 (E_RNA)
where:
Base-Base interactions energy: -362.363
where: short stacking energy: -142.919
Base-Backbone interact. energy: -0.002
local terms energy: -146.777523
where:
bonds (distance) C4'-P energy: -28.747
bonds (distance) P-C4' energy: -21.841
flat angles C4'-P-C4' energy: -30.898
flat angles P-C4'-P energy: -20.178
tors. eta vs tors. theta energy: -45.114
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 392
Temperature: 1.250000
Total energy: -497.140479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.140479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.640301 (E_RNA)
where:
Base-Base interactions energy: -364.763
where: short stacking energy: -144.532
Base-Backbone interact. energy: -0.035
local terms energy: -132.842571
where:
bonds (distance) C4'-P energy: -18.124
bonds (distance) P-C4' energy: -26.434
flat angles C4'-P-C4' energy: -28.220
flat angles P-C4'-P energy: -17.240
tors. eta vs tors. theta energy: -42.825
Dist. restrs. and SS energy: 0.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 392
Temperature: 1.300000
Total energy: -520.095015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.095015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.411229 (E_RNA)
where:
Base-Base interactions energy: -372.774
where: short stacking energy: -140.885
Base-Backbone interact. energy: -0.301
local terms energy: -147.935367
where:
bonds (distance) C4'-P energy: -18.937
bonds (distance) P-C4' energy: -27.183
flat angles C4'-P-C4' energy: -30.890
flat angles P-C4'-P energy: -24.078
tors. eta vs tors. theta energy: -46.848
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 392
Temperature: 1.350000
Total energy: -449.072334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.072334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.542132 (E_RNA)
where:
Base-Base interactions energy: -324.895
where: short stacking energy: -126.220
Base-Backbone interact. energy: -0.026
local terms energy: -124.621139
where:
bonds (distance) C4'-P energy: -19.445
bonds (distance) P-C4' energy: -24.452
flat angles C4'-P-C4' energy: -27.935
flat angles P-C4'-P energy: -15.391
tors. eta vs tors. theta energy: -37.398
Dist. restrs. and SS energy: 0.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 393
Temperature: 0.900000
Total energy: -562.142699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.142699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.689766 (E_RNA)
where:
Base-Base interactions energy: -397.606
where: short stacking energy: -159.815
Base-Backbone interact. energy: -0.009
local terms energy: -165.152820
where:
bonds (distance) C4'-P energy: -27.501
bonds (distance) P-C4' energy: -31.703
flat angles C4'-P-C4' energy: -31.244
flat angles P-C4'-P energy: -23.450
tors. eta vs tors. theta energy: -51.254
Dist. restrs. and SS energy: 0.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 393
Temperature: 0.950000
Total energy: -561.671664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.671664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.959001 (E_RNA)
where:
Base-Base interactions energy: -396.157
where: short stacking energy: -159.870
Base-Backbone interact. energy: -0.004
local terms energy: -165.798025
where:
bonds (distance) C4'-P energy: -28.617
bonds (distance) P-C4' energy: -32.771
flat angles C4'-P-C4' energy: -30.068
flat angles P-C4'-P energy: -23.530
tors. eta vs tors. theta energy: -50.812
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 393
Temperature: 1.000000
Total energy: -547.231742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.231742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.623343 (E_RNA)
where:
Base-Base interactions energy: -392.028
where: short stacking energy: -153.387
Base-Backbone interact. energy: -0.011
local terms energy: -156.198355
where:
bonds (distance) C4'-P energy: -24.497
bonds (distance) P-C4' energy: -31.824
flat angles C4'-P-C4' energy: -30.949
flat angles P-C4'-P energy: -20.103
tors. eta vs tors. theta energy: -48.827
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.614 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 393
Temperature: 1.050000
Total energy: -545.764906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.764906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.242198 (E_RNA)
where:
Base-Base interactions energy: -384.191
where: short stacking energy: -147.642
Base-Backbone interact. energy: -0.002
local terms energy: -162.049210
where:
bonds (distance) C4'-P energy: -25.246
bonds (distance) P-C4' energy: -30.275
flat angles C4'-P-C4' energy: -34.619
flat angles P-C4'-P energy: -22.525
tors. eta vs tors. theta energy: -49.384
Dist. restrs. and SS energy: 0.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 393
Temperature: 1.100000
Total energy: -521.197381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.197381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.631626 (E_RNA)
where:
Base-Base interactions energy: -376.979
where: short stacking energy: -147.056
Base-Backbone interact. energy: -0.008
local terms energy: -144.644491
where:
bonds (distance) C4'-P energy: -20.455
bonds (distance) P-C4' energy: -25.289
flat angles C4'-P-C4' energy: -32.138
flat angles P-C4'-P energy: -22.647
tors. eta vs tors. theta energy: -44.115
Dist. restrs. and SS energy: 0.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 393
Temperature: 1.150000
Total energy: -529.403955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.403955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.615775 (E_RNA)
where:
Base-Base interactions energy: -383.085
where: short stacking energy: -152.075
Base-Backbone interact. energy: -0.599
local terms energy: -145.931960
where:
bonds (distance) C4'-P energy: -23.839
bonds (distance) P-C4' energy: -25.495
flat angles C4'-P-C4' energy: -25.686
flat angles P-C4'-P energy: -23.670
tors. eta vs tors. theta energy: -47.242
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 393
Temperature: 1.200000
Total energy: -510.546853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.546853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.831235 (E_RNA)
where:
Base-Base interactions energy: -356.962
where: short stacking energy: -141.071
Base-Backbone interact. energy: -0.010
local terms energy: -153.859091
where:
bonds (distance) C4'-P energy: -27.908
bonds (distance) P-C4' energy: -28.538
flat angles C4'-P-C4' energy: -31.320
flat angles P-C4'-P energy: -21.556
tors. eta vs tors. theta energy: -44.538
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 393
Temperature: 1.250000
Total energy: -511.294901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.294901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.561762 (E_RNA)
where:
Base-Base interactions energy: -370.353
where: short stacking energy: -135.181
Base-Backbone interact. energy: 2.238
local terms energy: -143.692671
where:
bonds (distance) C4'-P energy: -25.001
bonds (distance) P-C4' energy: -20.944
flat angles C4'-P-C4' energy: -29.342
flat angles P-C4'-P energy: -23.905
tors. eta vs tors. theta energy: -44.499
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 393
Temperature: 1.300000
Total energy: -494.153676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.153676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.717538 (E_RNA)
where:
Base-Base interactions energy: -369.860
where: short stacking energy: -139.233
Base-Backbone interact. energy: -0.125
local terms energy: -124.732606
where:
bonds (distance) C4'-P energy: -15.267
bonds (distance) P-C4' energy: -21.440
flat angles C4'-P-C4' energy: -24.016
flat angles P-C4'-P energy: -17.781
tors. eta vs tors. theta energy: -46.228
Dist. restrs. and SS energy: 0.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 393
Temperature: 1.350000
Total energy: -460.434765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.434765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.145507 (E_RNA)
where:
Base-Base interactions energy: -329.918
where: short stacking energy: -122.506
Base-Backbone interact. energy: -0.248
local terms energy: -130.979636
where:
bonds (distance) C4'-P energy: -22.170
bonds (distance) P-C4' energy: -26.214
flat angles C4'-P-C4' energy: -23.781
flat angles P-C4'-P energy: -20.266
tors. eta vs tors. theta energy: -38.549
Dist. restrs. and SS energy: 0.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 394
Temperature: 0.900000
Total energy: -561.284143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.284143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.426498 (E_RNA)
where:
Base-Base interactions energy: -403.420
where: short stacking energy: -160.367
Base-Backbone interact. energy: -0.108
local terms energy: -157.898118
where:
bonds (distance) C4'-P energy: -25.440
bonds (distance) P-C4' energy: -27.735
flat angles C4'-P-C4' energy: -31.425
flat angles P-C4'-P energy: -23.081
tors. eta vs tors. theta energy: -50.217
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: 8
=====================================
Write number: 394
Temperature: 0.950000
Total energy: -555.555981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.555981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.781776 (E_RNA)
where:
Base-Base interactions energy: -396.943
where: short stacking energy: -159.246
Base-Backbone interact. energy: -0.002
local terms energy: -158.837173
where:
bonds (distance) C4'-P energy: -27.750
bonds (distance) P-C4' energy: -28.906
flat angles C4'-P-C4' energy: -32.581
flat angles P-C4'-P energy: -22.913
tors. eta vs tors. theta energy: -46.687
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 394
Temperature: 1.000000
Total energy: -550.069584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.069584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.097226 (E_RNA)
where:
Base-Base interactions energy: -396.703
where: short stacking energy: -155.684
Base-Backbone interact. energy: -0.003
local terms energy: -153.391062
where:
bonds (distance) C4'-P energy: -26.131
bonds (distance) P-C4' energy: -25.771
flat angles C4'-P-C4' energy: -29.770
flat angles P-C4'-P energy: -22.578
tors. eta vs tors. theta energy: -49.141
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: 5
=====================================
Write number: 394
Temperature: 1.050000
Total energy: -541.155894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.155894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.544824 (E_RNA)
where:
Base-Base interactions energy: -383.123
where: short stacking energy: -155.470
Base-Backbone interact. energy: -0.637
local terms energy: -157.784926
where:
bonds (distance) C4'-P energy: -26.092
bonds (distance) P-C4' energy: -29.574
flat angles C4'-P-C4' energy: -31.901
flat angles P-C4'-P energy: -22.703
tors. eta vs tors. theta energy: -47.514
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 394
Temperature: 1.100000
Total energy: -531.589372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.589372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.044154 (E_RNA)
where:
Base-Base interactions energy: -384.908
where: short stacking energy: -149.407
Base-Backbone interact. energy: -0.002
local terms energy: -147.134697
where:
bonds (distance) C4'-P energy: -21.756
bonds (distance) P-C4' energy: -28.315
flat angles C4'-P-C4' energy: -28.290
flat angles P-C4'-P energy: -19.629
tors. eta vs tors. theta energy: -49.145
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: 9
=====================================
Write number: 394
Temperature: 1.150000
Total energy: -506.323419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.323419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.882380 (E_RNA)
where:
Base-Base interactions energy: -376.125
where: short stacking energy: -149.554
Base-Backbone interact. energy: -0.039
local terms energy: -130.718873
where:
bonds (distance) C4'-P energy: -13.679
bonds (distance) P-C4' energy: -25.803
flat angles C4'-P-C4' energy: -27.922
flat angles P-C4'-P energy: -22.772
tors. eta vs tors. theta energy: -40.544
Dist. restrs. and SS energy: 0.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 394
Temperature: 1.200000
Total energy: -518.522128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.522128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.669815 (E_RNA)
where:
Base-Base interactions energy: -379.160
where: short stacking energy: -144.537
Base-Backbone interact. energy: -0.010
local terms energy: -139.582419
where:
bonds (distance) C4'-P energy: -23.361
bonds (distance) P-C4' energy: -22.916
flat angles C4'-P-C4' energy: -32.200
flat angles P-C4'-P energy: -18.067
tors. eta vs tors. theta energy: -43.039
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 394
Temperature: 1.250000
Total energy: -522.357938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.357938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.398976 (E_RNA)
where:
Base-Base interactions energy: -374.405
where: short stacking energy: -148.142
Base-Backbone interact. energy: -0.004
local terms energy: -147.989663
where:
bonds (distance) C4'-P energy: -27.012
bonds (distance) P-C4' energy: -27.476
flat angles C4'-P-C4' energy: -27.701
flat angles P-C4'-P energy: -21.197
tors. eta vs tors. theta energy: -44.604
Dist. restrs. and SS energy: 0.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 394
Temperature: 1.300000
Total energy: -493.405393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.405393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.769242 (E_RNA)
where:
Base-Base interactions energy: -364.450
where: short stacking energy: -137.279
Base-Backbone interact. energy: -0.002
local terms energy: -129.317056
where:
bonds (distance) C4'-P energy: -17.342
bonds (distance) P-C4' energy: -21.306
flat angles C4'-P-C4' energy: -26.931
flat angles P-C4'-P energy: -20.187
tors. eta vs tors. theta energy: -43.553
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: 3
=====================================
Write number: 394
Temperature: 1.350000
Total energy: -467.839884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.839884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.495976 (E_RNA)
where:
Base-Base interactions energy: -341.625
where: short stacking energy: -134.050
Base-Backbone interact. energy: 1.529
local terms energy: -128.400272
where:
bonds (distance) C4'-P energy: -19.222
bonds (distance) P-C4' energy: -25.501
flat angles C4'-P-C4' energy: -25.618
flat angles P-C4'-P energy: -19.952
tors. eta vs tors. theta energy: -38.107
Dist. restrs. and SS energy: 0.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 395
Temperature: 0.900000
Total energy: -568.788709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.788709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.888161 (E_RNA)
where:
Base-Base interactions energy: -401.231
where: short stacking energy: -163.640
Base-Backbone interact. energy: -0.000
local terms energy: -167.656235
where:
bonds (distance) C4'-P energy: -29.814
bonds (distance) P-C4' energy: -29.094
flat angles C4'-P-C4' energy: -32.874
flat angles P-C4'-P energy: -24.456
tors. eta vs tors. theta energy: -51.418
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 395
Temperature: 0.950000
Total energy: -562.500345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.500345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.033467 (E_RNA)
where:
Base-Base interactions energy: -392.698
where: short stacking energy: -157.599
Base-Backbone interact. energy: -0.013
local terms energy: -170.322786
where:
bonds (distance) C4'-P energy: -29.514
bonds (distance) P-C4' energy: -34.201
flat angles C4'-P-C4' energy: -33.020
flat angles P-C4'-P energy: -24.686
tors. eta vs tors. theta energy: -48.902
Dist. restrs. and SS energy: 0.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 395
Temperature: 1.000000
Total energy: -550.751393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.751393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.962322 (E_RNA)
where:
Base-Base interactions energy: -394.644
where: short stacking energy: -158.639
Base-Backbone interact. energy: -0.016
local terms energy: -156.303082
where:
bonds (distance) C4'-P energy: -28.488
bonds (distance) P-C4' energy: -27.397
flat angles C4'-P-C4' energy: -28.057
flat angles P-C4'-P energy: -27.620
tors. eta vs tors. theta energy: -44.742
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 395
Temperature: 1.050000
Total energy: -546.425743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.425743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.712814 (E_RNA)
where:
Base-Base interactions energy: -393.470
where: short stacking energy: -153.887
Base-Backbone interact. energy: -0.006
local terms energy: -153.236368
where:
bonds (distance) C4'-P energy: -21.879
bonds (distance) P-C4' energy: -32.098
flat angles C4'-P-C4' energy: -29.835
flat angles P-C4'-P energy: -21.182
tors. eta vs tors. theta energy: -48.243
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: 395
Temperature: 1.100000
Total energy: -542.751915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.751915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.229765 (E_RNA)
where:
Base-Base interactions energy: -389.962
where: short stacking energy: -160.285
Base-Backbone interact. energy: -0.383
local terms energy: -152.884923
where:
bonds (distance) C4'-P energy: -27.002
bonds (distance) P-C4' energy: -27.201
flat angles C4'-P-C4' energy: -29.499
flat angles P-C4'-P energy: -19.976
tors. eta vs tors. theta energy: -49.208
Dist. restrs. and SS energy: 0.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 395
Temperature: 1.150000
Total energy: -504.459354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.459354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.729831 (E_RNA)
where:
Base-Base interactions energy: -366.380
where: short stacking energy: -142.098
Base-Backbone interact. energy: 0.694
local terms energy: -139.044275
where:
bonds (distance) C4'-P energy: -22.500
bonds (distance) P-C4' energy: -16.865
flat angles C4'-P-C4' energy: -32.898
flat angles P-C4'-P energy: -23.303
tors. eta vs tors. theta energy: -43.479
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: 2
=====================================
Write number: 395
Temperature: 1.200000
Total energy: -518.790565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.790565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.037614 (E_RNA)
where:
Base-Base interactions energy: -371.631
where: short stacking energy: -142.179
Base-Backbone interact. energy: -0.423
local terms energy: -146.983523
where:
bonds (distance) C4'-P energy: -12.668
bonds (distance) P-C4' energy: -29.296
flat angles C4'-P-C4' energy: -34.962
flat angles P-C4'-P energy: -23.102
tors. eta vs tors. theta energy: -46.955
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 395
Temperature: 1.250000
Total energy: -505.078179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.078179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.293345 (E_RNA)
where:
Base-Base interactions energy: -364.543
where: short stacking energy: -136.727
Base-Backbone interact. energy: -0.022
local terms energy: -140.728329
where:
bonds (distance) C4'-P energy: -22.793
bonds (distance) P-C4' energy: -26.374
flat angles C4'-P-C4' energy: -28.703
flat angles P-C4'-P energy: -20.252
tors. eta vs tors. theta energy: -42.605
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 395
Temperature: 1.300000
Total energy: -508.229467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.229467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.586393 (E_RNA)
where:
Base-Base interactions energy: -359.619
where: short stacking energy: -148.801
Base-Backbone interact. energy: -0.183
local terms energy: -148.783969
where:
bonds (distance) C4'-P energy: -21.284
bonds (distance) P-C4' energy: -27.463
flat angles C4'-P-C4' energy: -33.533
flat angles P-C4'-P energy: -17.144
tors. eta vs tors. theta energy: -49.361
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 395
Temperature: 1.350000
Total energy: -492.937179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.937179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.127666 (E_RNA)
where:
Base-Base interactions energy: -358.947
where: short stacking energy: -132.532
Base-Backbone interact. energy: -0.037
local terms energy: -134.143706
where:
bonds (distance) C4'-P energy: -21.999
bonds (distance) P-C4' energy: -18.574
flat angles C4'-P-C4' energy: -29.324
flat angles P-C4'-P energy: -19.779
tors. eta vs tors. theta energy: -44.466
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 396
Temperature: 0.900000
Total energy: -565.478365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.478365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.979277 (E_RNA)
where:
Base-Base interactions energy: -409.052
where: short stacking energy: -171.679
Base-Backbone interact. energy: -0.001
local terms energy: -157.922656
where:
bonds (distance) C4'-P energy: -29.780
bonds (distance) P-C4' energy: -17.348
flat angles C4'-P-C4' energy: -32.839
flat angles P-C4'-P energy: -28.223
tors. eta vs tors. theta energy: -49.734
Dist. restrs. and SS energy: 0.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.996 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 396
Temperature: 0.950000
Total energy: -563.347407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.347407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.572812 (E_RNA)
where:
Base-Base interactions energy: -407.204
where: short stacking energy: -166.124
Base-Backbone interact. energy: -0.001
local terms energy: -156.368662
where:
bonds (distance) C4'-P energy: -19.176
bonds (distance) P-C4' energy: -29.647
flat angles C4'-P-C4' energy: -31.942
flat angles P-C4'-P energy: -25.248
tors. eta vs tors. theta energy: -50.356
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 396
Temperature: 1.000000
Total energy: -544.913910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.913910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.958703 (E_RNA)
where:
Base-Base interactions energy: -386.306
where: short stacking energy: -151.888
Base-Backbone interact. energy: -0.002
local terms energy: -158.650371
where:
bonds (distance) C4'-P energy: -26.169
bonds (distance) P-C4' energy: -28.441
flat angles C4'-P-C4' energy: -34.456
flat angles P-C4'-P energy: -20.337
tors. eta vs tors. theta energy: -49.248
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 396
Temperature: 1.050000
Total energy: -547.089630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.089630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.368534 (E_RNA)
where:
Base-Base interactions energy: -380.530
where: short stacking energy: -151.311
Base-Backbone interact. energy: -0.521
local terms energy: -166.317252
where:
bonds (distance) C4'-P energy: -30.035
bonds (distance) P-C4' energy: -26.941
flat angles C4'-P-C4' energy: -32.734
flat angles P-C4'-P energy: -27.879
tors. eta vs tors. theta energy: -48.729
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 396
Temperature: 1.100000
Total energy: -534.439920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.439920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.294617 (E_RNA)
where:
Base-Base interactions energy: -385.989
where: short stacking energy: -154.185
Base-Backbone interact. energy: -0.030
local terms energy: -149.275294
where:
bonds (distance) C4'-P energy: -30.977
bonds (distance) P-C4' energy: -18.775
flat angles C4'-P-C4' energy: -31.075
flat angles P-C4'-P energy: -22.795
tors. eta vs tors. theta energy: -45.653
Dist. restrs. and SS energy: 0.855 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 396
Temperature: 1.150000
Total energy: -522.363656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.363656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.123139 (E_RNA)
where:
Base-Base interactions energy: -373.978
where: short stacking energy: -146.548
Base-Backbone interact. energy: -0.005
local terms energy: -149.140424
where:
bonds (distance) C4'-P energy: -20.912
bonds (distance) P-C4' energy: -24.172
flat angles C4'-P-C4' energy: -32.720
flat angles P-C4'-P energy: -22.592
tors. eta vs tors. theta energy: -48.744
Dist. restrs. and SS energy: 0.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 396
Temperature: 1.200000
Total energy: -517.086746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.086746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.347912 (E_RNA)
where:
Base-Base interactions energy: -370.953
where: short stacking energy: -144.889
Base-Backbone interact. energy: -0.015
local terms energy: -146.379255
where:
bonds (distance) C4'-P energy: -21.671
bonds (distance) P-C4' energy: -26.427
flat angles C4'-P-C4' energy: -30.039
flat angles P-C4'-P energy: -23.966
tors. eta vs tors. theta energy: -44.276
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 396
Temperature: 1.250000
Total energy: -504.592165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.592165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.174613 (E_RNA)
where:
Base-Base interactions energy: -375.384
where: short stacking energy: -153.635
Base-Backbone interact. energy: 3.804
local terms energy: -134.827073
where:
bonds (distance) C4'-P energy: -22.206
bonds (distance) P-C4' energy: -23.293
flat angles C4'-P-C4' energy: -28.111
flat angles P-C4'-P energy: -16.594
tors. eta vs tors. theta energy: -44.623
Dist. restrs. and SS energy: 0.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.233 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 396
Temperature: 1.300000
Total energy: -494.429801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.429801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.561703 (E_RNA)
where:
Base-Base interactions energy: -359.003
where: short stacking energy: -139.364
Base-Backbone interact. energy: -0.150
local terms energy: -135.408554
where:
bonds (distance) C4'-P energy: -23.730
bonds (distance) P-C4' energy: -25.363
flat angles C4'-P-C4' energy: -27.110
flat angles P-C4'-P energy: -17.119
tors. eta vs tors. theta energy: -42.087
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: 10, replica: 10
=====================================
Write number: 396
Temperature: 1.350000
Total energy: -506.442316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.442316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.890236 (E_RNA)
where:
Base-Base interactions energy: -363.167
where: short stacking energy: -141.300
Base-Backbone interact. energy: -0.015
local terms energy: -143.708189
where:
bonds (distance) C4'-P energy: -24.298
bonds (distance) P-C4' energy: -20.238
flat angles C4'-P-C4' energy: -30.995
flat angles P-C4'-P energy: -21.990
tors. eta vs tors. theta energy: -46.188
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: 8
=====================================
Write number: 397
Temperature: 0.900000
Total energy: -562.287981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.287981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.484959 (E_RNA)
where:
Base-Base interactions energy: -397.137
where: short stacking energy: -156.953
Base-Backbone interact. energy: -0.002
local terms energy: -165.346854
where:
bonds (distance) C4'-P energy: -28.875
bonds (distance) P-C4' energy: -30.809
flat angles C4'-P-C4' energy: -29.985
flat angles P-C4'-P energy: -25.694
tors. eta vs tors. theta energy: -49.984
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 397
Temperature: 0.950000
Total energy: -554.256724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.256724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.444435 (E_RNA)
where:
Base-Base interactions energy: -401.603
where: short stacking energy: -158.640
Base-Backbone interact. energy: -0.567
local terms energy: -152.274815
where:
bonds (distance) C4'-P energy: -19.532
bonds (distance) P-C4' energy: -30.313
flat angles C4'-P-C4' energy: -31.210
flat angles P-C4'-P energy: -23.980
tors. eta vs tors. theta energy: -47.240
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 397
Temperature: 1.000000
Total energy: -553.948793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.948793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.042425 (E_RNA)
where:
Base-Base interactions energy: -391.877
where: short stacking energy: -158.723
Base-Backbone interact. energy: -0.005
local terms energy: -162.574289
where:
bonds (distance) C4'-P energy: -26.802
bonds (distance) P-C4' energy: -27.574
flat angles C4'-P-C4' energy: -32.322
flat angles P-C4'-P energy: -23.532
tors. eta vs tors. theta energy: -52.343
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 397
Temperature: 1.050000
Total energy: -547.062991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.062991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.204724 (E_RNA)
where:
Base-Base interactions energy: -391.902
where: short stacking energy: -151.508
Base-Backbone interact. energy: -0.002
local terms energy: -155.301344
where:
bonds (distance) C4'-P energy: -27.237
bonds (distance) P-C4' energy: -22.006
flat angles C4'-P-C4' energy: -32.557
flat angles P-C4'-P energy: -23.286
tors. eta vs tors. theta energy: -50.215
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 397
Temperature: 1.100000
Total energy: -521.284526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.284526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.521654 (E_RNA)
where:
Base-Base interactions energy: -378.754
where: short stacking energy: -149.497
Base-Backbone interact. energy: -0.216
local terms energy: -142.551375
where:
bonds (distance) C4'-P energy: -25.768
bonds (distance) P-C4' energy: -26.719
flat angles C4'-P-C4' energy: -19.486
flat angles P-C4'-P energy: -26.234
tors. eta vs tors. theta energy: -44.344
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 397
Temperature: 1.150000
Total energy: -522.665137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.665137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.848840 (E_RNA)
where:
Base-Base interactions energy: -372.801
where: short stacking energy: -147.472
Base-Backbone interact. energy: -0.005
local terms energy: -150.042884
where:
bonds (distance) C4'-P energy: -26.562
bonds (distance) P-C4' energy: -27.160
flat angles C4'-P-C4' energy: -29.591
flat angles P-C4'-P energy: -20.797
tors. eta vs tors. theta energy: -45.932
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: 7, replica: 7
=====================================
Write number: 397
Temperature: 1.200000
Total energy: -529.281923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.281923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.849472 (E_RNA)
where:
Base-Base interactions energy: -375.052
where: short stacking energy: -149.261
Base-Backbone interact. energy: -0.004
local terms energy: -154.793790
where:
bonds (distance) C4'-P energy: -28.981
bonds (distance) P-C4' energy: -28.639
flat angles C4'-P-C4' energy: -32.111
flat angles P-C4'-P energy: -17.224
tors. eta vs tors. theta energy: -47.839
Dist. restrs. and SS energy: 0.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 397
Temperature: 1.250000
Total energy: -503.429238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.429238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.806837 (E_RNA)
where:
Base-Base interactions energy: -366.200
where: short stacking energy: -143.176
Base-Backbone interact. energy: -0.008
local terms energy: -137.599013
where:
bonds (distance) C4'-P energy: -20.212
bonds (distance) P-C4' energy: -27.047
flat angles C4'-P-C4' energy: -31.373
flat angles P-C4'-P energy: -17.692
tors. eta vs tors. theta energy: -41.275
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 397
Temperature: 1.300000
Total energy: -487.742800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.742800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.666577 (E_RNA)
where:
Base-Base interactions energy: -349.966
where: short stacking energy: -135.244
Base-Backbone interact. energy: -0.057
local terms energy: -138.810424
where:
bonds (distance) C4'-P energy: -24.379
bonds (distance) P-C4' energy: -20.209
flat angles C4'-P-C4' energy: -30.208
flat angles P-C4'-P energy: -17.651
tors. eta vs tors. theta energy: -46.363
Dist. restrs. and SS energy: 0.924 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 397
Temperature: 1.350000
Total energy: -495.314556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.314556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.147986 (E_RNA)
where:
Base-Base interactions energy: -356.069
where: short stacking energy: -136.122
Base-Backbone interact. energy: -0.088
local terms energy: -139.991175
where:
bonds (distance) C4'-P energy: -19.246
bonds (distance) P-C4' energy: -28.311
flat angles C4'-P-C4' energy: -30.451
flat angles P-C4'-P energy: -21.745
tors. eta vs tors. theta energy: -40.238
Dist. restrs. and SS energy: 0.833 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 398
Temperature: 0.900000
Total energy: -567.492100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.492100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.643369 (E_RNA)
where:
Base-Base interactions energy: -402.865
where: short stacking energy: -158.123
Base-Backbone interact. energy: -0.456
local terms energy: -164.322669
where:
bonds (distance) C4'-P energy: -28.905
bonds (distance) P-C4' energy: -31.100
flat angles C4'-P-C4' energy: -31.958
flat angles P-C4'-P energy: -24.495
tors. eta vs tors. theta energy: -47.865
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 398
Temperature: 0.950000
Total energy: -556.434197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.434197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.575917 (E_RNA)
where:
Base-Base interactions energy: -397.370
where: short stacking energy: -155.189
Base-Backbone interact. energy: -0.242
local terms energy: -160.336111
where:
bonds (distance) C4'-P energy: -30.878
bonds (distance) P-C4' energy: -29.878
flat angles C4'-P-C4' energy: -26.972
flat angles P-C4'-P energy: -25.702
tors. eta vs tors. theta energy: -46.906
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.372 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 398
Temperature: 1.000000
Total energy: -547.722715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.722715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.007012 (E_RNA)
where:
Base-Base interactions energy: -385.161
where: short stacking energy: -150.777
Base-Backbone interact. energy: -0.109
local terms energy: -162.736900
where:
bonds (distance) C4'-P energy: -31.605
bonds (distance) P-C4' energy: -28.018
flat angles C4'-P-C4' energy: -32.539
flat angles P-C4'-P energy: -20.681
tors. eta vs tors. theta energy: -49.894
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 398
Temperature: 1.050000
Total energy: -537.645185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.645185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.827337 (E_RNA)
where:
Base-Base interactions energy: -391.607
where: short stacking energy: -155.141
Base-Backbone interact. energy: -0.002
local terms energy: -146.218356
where:
bonds (distance) C4'-P energy: -24.177
bonds (distance) P-C4' energy: -21.304
flat angles C4'-P-C4' energy: -28.480
flat angles P-C4'-P energy: -22.619
tors. eta vs tors. theta energy: -49.637
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 398
Temperature: 1.100000
Total energy: -515.999571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.999571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.514152 (E_RNA)
where:
Base-Base interactions energy: -377.361
where: short stacking energy: -146.577
Base-Backbone interact. energy: 0.169
local terms energy: -139.321695
where:
bonds (distance) C4'-P energy: -22.140
bonds (distance) P-C4' energy: -33.505
flat angles C4'-P-C4' energy: -24.957
flat angles P-C4'-P energy: -14.433
tors. eta vs tors. theta energy: -44.287
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 398
Temperature: 1.150000
Total energy: -526.749422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.749422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.598209 (E_RNA)
where:
Base-Base interactions energy: -373.775
where: short stacking energy: -149.751
Base-Backbone interact. energy: -0.021
local terms energy: -153.866317
where:
bonds (distance) C4'-P energy: -28.879
bonds (distance) P-C4' energy: -26.192
flat angles C4'-P-C4' energy: -30.992
flat angles P-C4'-P energy: -23.028
tors. eta vs tors. theta energy: -44.776
Dist. restrs. and SS energy: 0.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 398
Temperature: 1.200000
Total energy: -507.858578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.858578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.966949 (E_RNA)
where:
Base-Base interactions energy: -364.523
where: short stacking energy: -136.289
Base-Backbone interact. energy: -0.059
local terms energy: -143.384678
where:
bonds (distance) C4'-P energy: -20.263
bonds (distance) P-C4' energy: -29.201
flat angles C4'-P-C4' energy: -30.955
flat angles P-C4'-P energy: -21.674
tors. eta vs tors. theta energy: -41.292
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 398
Temperature: 1.250000
Total energy: -495.202587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.202587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.968165 (E_RNA)
where:
Base-Base interactions energy: -353.909
where: short stacking energy: -134.850
Base-Backbone interact. energy: -0.013
local terms energy: -142.045623
where:
bonds (distance) C4'-P energy: -25.115
bonds (distance) P-C4' energy: -23.123
flat angles C4'-P-C4' energy: -31.378
flat angles P-C4'-P energy: -20.315
tors. eta vs tors. theta energy: -42.114
Dist. restrs. and SS energy: 0.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 398
Temperature: 1.300000
Total energy: -499.726688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.726688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.965397 (E_RNA)
where:
Base-Base interactions energy: -358.407
where: short stacking energy: -133.416
Base-Backbone interact. energy: -0.339
local terms energy: -141.219682
where:
bonds (distance) C4'-P energy: -18.411
bonds (distance) P-C4' energy: -26.516
flat angles C4'-P-C4' energy: -26.372
flat angles P-C4'-P energy: -21.612
tors. eta vs tors. theta energy: -48.309
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 398
Temperature: 1.350000
Total energy: -485.616396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.616396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.209508 (E_RNA)
where:
Base-Base interactions energy: -361.539
where: short stacking energy: -136.782
Base-Backbone interact. energy: -0.629
local terms energy: -124.040877
where:
bonds (distance) C4'-P energy: -17.782
bonds (distance) P-C4' energy: -22.048
flat angles C4'-P-C4' energy: -21.938
flat angles P-C4'-P energy: -17.102
tors. eta vs tors. theta energy: -45.172
Dist. restrs. and SS energy: 0.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 399
Temperature: 0.900000
Total energy: -566.835462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.835462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.156534 (E_RNA)
where:
Base-Base interactions energy: -405.469
where: short stacking energy: -165.257
Base-Backbone interact. energy: -0.241
local terms energy: -162.550670
where:
bonds (distance) C4'-P energy: -27.503
bonds (distance) P-C4' energy: -28.231
flat angles C4'-P-C4' energy: -32.202
flat angles P-C4'-P energy: -25.248
tors. eta vs tors. theta energy: -49.366
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.104 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 399
Temperature: 0.950000
Total energy: -547.667793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.667793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.941567 (E_RNA)
where:
Base-Base interactions energy: -392.212
where: short stacking energy: -157.177
Base-Backbone interact. energy: 1.489
local terms energy: -157.219171
where:
bonds (distance) C4'-P energy: -27.269
bonds (distance) P-C4' energy: -23.632
flat angles C4'-P-C4' energy: -33.502
flat angles P-C4'-P energy: -22.130
tors. eta vs tors. theta energy: -50.685
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 399
Temperature: 1.000000
Total energy: -535.146061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.146061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.296506 (E_RNA)
where:
Base-Base interactions energy: -379.462
where: short stacking energy: -148.862
Base-Backbone interact. energy: -0.010
local terms energy: -155.824877
where:
bonds (distance) C4'-P energy: -29.133
bonds (distance) P-C4' energy: -27.000
flat angles C4'-P-C4' energy: -27.791
flat angles P-C4'-P energy: -24.329
tors. eta vs tors. theta energy: -47.572
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 399
Temperature: 1.050000
Total energy: -539.587820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.587820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.762087 (E_RNA)
where:
Base-Base interactions energy: -389.425
where: short stacking energy: -160.910
Base-Backbone interact. energy: -0.003
local terms energy: -151.892654
where:
bonds (distance) C4'-P energy: -20.259
bonds (distance) P-C4' energy: -29.413
flat angles C4'-P-C4' energy: -32.531
flat angles P-C4'-P energy: -21.499
tors. eta vs tors. theta energy: -48.191
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.559 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 399
Temperature: 1.100000
Total energy: -529.882397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.882397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.179127 (E_RNA)
where:
Base-Base interactions energy: -382.478
where: short stacking energy: -143.867
Base-Backbone interact. energy: -0.278
local terms energy: -147.423295
where:
bonds (distance) C4'-P energy: -24.334
bonds (distance) P-C4' energy: -29.729
flat angles C4'-P-C4' energy: -27.160
flat angles P-C4'-P energy: -21.740
tors. eta vs tors. theta energy: -44.459
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 399
Temperature: 1.150000
Total energy: -516.789645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.789645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.999161 (E_RNA)
where:
Base-Base interactions energy: -383.897
where: short stacking energy: -153.284
Base-Backbone interact. energy: -0.003
local terms energy: -133.098884
where:
bonds (distance) C4'-P energy: -23.490
bonds (distance) P-C4' energy: -18.085
flat angles C4'-P-C4' energy: -28.756
flat angles P-C4'-P energy: -17.333
tors. eta vs tors. theta energy: -45.435
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 399
Temperature: 1.200000
Total energy: -519.663134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.663134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.935603 (E_RNA)
where:
Base-Base interactions energy: -375.218
where: short stacking energy: -138.843
Base-Backbone interact. energy: -0.039
local terms energy: -144.678226
where:
bonds (distance) C4'-P energy: -19.454
bonds (distance) P-C4' energy: -28.017
flat angles C4'-P-C4' energy: -29.903
flat angles P-C4'-P energy: -22.785
tors. eta vs tors. theta energy: -44.520
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 399
Temperature: 1.250000
Total energy: -507.467949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.467949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.687438 (E_RNA)
where:
Base-Base interactions energy: -367.095
where: short stacking energy: -144.826
Base-Backbone interact. energy: 0.837
local terms energy: -150.100686
where:
bonds (distance) C4'-P energy: -27.791
bonds (distance) P-C4' energy: -29.665
flat angles C4'-P-C4' energy: -30.022
flat angles P-C4'-P energy: -20.375
tors. eta vs tors. theta energy: -42.247
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 8.671 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 399
Temperature: 1.300000
Total energy: -491.281854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.281854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.428436 (E_RNA)
where:
Base-Base interactions energy: -360.842
where: short stacking energy: -137.232
Base-Backbone interact. energy: -0.029
local terms energy: -130.556745
where:
bonds (distance) C4'-P energy: -23.009
bonds (distance) P-C4' energy: -18.795
flat angles C4'-P-C4' energy: -26.372
flat angles P-C4'-P energy: -18.006
tors. eta vs tors. theta energy: -44.374
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 399
Temperature: 1.350000
Total energy: -472.653427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.653427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.439066 (E_RNA)
where:
Base-Base interactions energy: -339.671
where: short stacking energy: -130.952
Base-Backbone interact. energy: -0.157
local terms energy: -133.611451
where:
bonds (distance) C4'-P energy: -26.885
bonds (distance) P-C4' energy: -24.447
flat angles C4'-P-C4' energy: -25.501
flat angles P-C4'-P energy: -17.749
tors. eta vs tors. theta energy: -39.030
Dist. restrs. and SS energy: 0.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 400
Temperature: 0.900000
Total energy: -571.504511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.504511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.624722 (E_RNA)
where:
Base-Base interactions energy: -403.171
where: short stacking energy: -164.356
Base-Backbone interact. energy: -0.291
local terms energy: -168.162360
where:
bonds (distance) C4'-P energy: -26.400
bonds (distance) P-C4' energy: -31.464
flat angles C4'-P-C4' energy: -32.533
flat angles P-C4'-P energy: -27.261
tors. eta vs tors. theta energy: -50.506
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 400
Temperature: 0.950000
Total energy: -552.418017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.418017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.687023 (E_RNA)
where:
Base-Base interactions energy: -396.465
where: short stacking energy: -155.191
Base-Backbone interact. energy: -0.004
local terms energy: -156.217987
where:
bonds (distance) C4'-P energy: -28.793
bonds (distance) P-C4' energy: -26.870
flat angles C4'-P-C4' energy: -31.475
flat angles P-C4'-P energy: -21.436
tors. eta vs tors. theta energy: -47.645
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: 4
=====================================
Write number: 400
Temperature: 1.000000
Total energy: -549.163723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.163723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.240954 (E_RNA)
where:
Base-Base interactions energy: -398.210
where: short stacking energy: -154.933
Base-Backbone interact. energy: -0.089
local terms energy: -151.767503
where:
bonds (distance) C4'-P energy: -26.849
bonds (distance) P-C4' energy: -27.306
flat angles C4'-P-C4' energy: -29.368
flat angles P-C4'-P energy: -20.021
tors. eta vs tors. theta energy: -48.225
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.826 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 400
Temperature: 1.050000
Total energy: -539.516803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.516803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.020965 (E_RNA)
where:
Base-Base interactions energy: -388.341
where: short stacking energy: -153.094
Base-Backbone interact. energy: -0.001
local terms energy: -151.678695
where:
bonds (distance) C4'-P energy: -24.287
bonds (distance) P-C4' energy: -27.810
flat angles C4'-P-C4' energy: -28.232
flat angles P-C4'-P energy: -24.707
tors. eta vs tors. theta energy: -46.642
Dist. restrs. and SS energy: 0.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 400
Temperature: 1.100000
Total energy: -531.742441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.742441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.803839 (E_RNA)
where:
Base-Base interactions energy: -380.525
where: short stacking energy: -148.307
Base-Backbone interact. energy: -0.123
local terms energy: -151.156046
where:
bonds (distance) C4'-P energy: -23.386
bonds (distance) P-C4' energy: -28.614
flat angles C4'-P-C4' energy: -28.255
flat angles P-C4'-P energy: -22.196
tors. eta vs tors. theta energy: -48.705
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 400
Temperature: 1.150000
Total energy: -528.308458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.308458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.057354 (E_RNA)
where:
Base-Base interactions energy: -368.793
where: short stacking energy: -143.150
Base-Backbone interact. energy: -0.080
local terms energy: -160.185129
where:
bonds (distance) C4'-P energy: -28.362
bonds (distance) P-C4' energy: -30.804
flat angles C4'-P-C4' energy: -33.336
flat angles P-C4'-P energy: -22.864
tors. eta vs tors. theta energy: -44.818
Dist. restrs. and SS energy: 0.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 400
Temperature: 1.200000
Total energy: -505.928233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.928233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.147587 (E_RNA)
where:
Base-Base interactions energy: -373.071
where: short stacking energy: -137.967
Base-Backbone interact. energy: -0.015
local terms energy: -133.061869
where:
bonds (distance) C4'-P energy: -14.931
bonds (distance) P-C4' energy: -22.029
flat angles C4'-P-C4' energy: -30.303
flat angles P-C4'-P energy: -22.060
tors. eta vs tors. theta energy: -43.739
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 400
Temperature: 1.250000
Total energy: -502.698652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.698652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.365114 (E_RNA)
where:
Base-Base interactions energy: -370.098
where: short stacking energy: -147.470
Base-Backbone interact. energy: -0.061
local terms energy: -133.227634
where:
bonds (distance) C4'-P energy: -18.679
bonds (distance) P-C4' energy: -25.640
flat angles C4'-P-C4' energy: -26.407
flat angles P-C4'-P energy: -17.755
tors. eta vs tors. theta energy: -44.746
Dist. restrs. and SS energy: 0.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 400
Temperature: 1.300000
Total energy: -480.487490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.487490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.096578 (E_RNA)
where:
Base-Base interactions energy: -351.014
where: short stacking energy: -135.367
Base-Backbone interact. energy: -0.002
local terms energy: -130.079915
where:
bonds (distance) C4'-P energy: -21.110
bonds (distance) P-C4' energy: -20.814
flat angles C4'-P-C4' energy: -25.559
flat angles P-C4'-P energy: -20.113
tors. eta vs tors. theta energy: -42.482
Dist. restrs. and SS energy: 0.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 400
Temperature: 1.350000
Total energy: -468.558295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.558295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.673874 (E_RNA)
where:
Base-Base interactions energy: -342.349
where: short stacking energy: -129.646
Base-Backbone interact. energy: 0.078
local terms energy: -127.403700
where:
bonds (distance) C4'-P energy: -21.346
bonds (distance) P-C4' energy: -19.521
flat angles C4'-P-C4' energy: -24.068
flat angles P-C4'-P energy: -16.375
tors. eta vs tors. theta energy: -46.095
Dist. restrs. and SS energy: 1.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 401
Temperature: 0.900000
Total energy: -559.361439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.361439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.790301 (E_RNA)
where:
Base-Base interactions energy: -391.647
where: short stacking energy: -156.517
Base-Backbone interact. energy: -0.004
local terms energy: -168.778488
where:
bonds (distance) C4'-P energy: -29.613
bonds (distance) P-C4' energy: -31.528
flat angles C4'-P-C4' energy: -33.192
flat angles P-C4'-P energy: -25.207
tors. eta vs tors. theta energy: -49.238
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.640 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 401
Temperature: 0.950000
Total energy: -560.214384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.214384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.719902 (E_RNA)
where:
Base-Base interactions energy: -404.296
where: short stacking energy: -165.001
Base-Backbone interact. energy: -0.001
local terms energy: -157.040461
where:
bonds (distance) C4'-P energy: -27.045
bonds (distance) P-C4' energy: -23.882
flat angles C4'-P-C4' energy: -35.359
flat angles P-C4'-P energy: -21.552
tors. eta vs tors. theta energy: -49.203
Dist. restrs. and SS energy: 0.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 401
Temperature: 1.000000
Total energy: -550.488959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.488959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.576631 (E_RNA)
where:
Base-Base interactions energy: -383.035
where: short stacking energy: -157.199
Base-Backbone interact. energy: -0.002
local terms energy: -167.539096
where:
bonds (distance) C4'-P energy: -26.988
bonds (distance) P-C4' energy: -29.102
flat angles C4'-P-C4' energy: -36.085
flat angles P-C4'-P energy: -26.418
tors. eta vs tors. theta energy: -48.946
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 401
Temperature: 1.050000
Total energy: -520.234241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.234241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.317985 (E_RNA)
where:
Base-Base interactions energy: -381.356
where: short stacking energy: -141.902
Base-Backbone interact. energy: -0.100
local terms energy: -138.861451
where:
bonds (distance) C4'-P energy: -22.816
bonds (distance) P-C4' energy: -25.881
flat angles C4'-P-C4' energy: -24.598
flat angles P-C4'-P energy: -22.858
tors. eta vs tors. theta energy: -42.709
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 401
Temperature: 1.100000
Total energy: -524.652694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.652694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.126678 (E_RNA)
where:
Base-Base interactions energy: -384.723
where: short stacking energy: -146.946
Base-Backbone interact. energy: 2.046
local terms energy: -142.449552
where:
bonds (distance) C4'-P energy: -25.773
bonds (distance) P-C4' energy: -22.950
flat angles C4'-P-C4' energy: -28.044
flat angles P-C4'-P energy: -21.463
tors. eta vs tors. theta energy: -44.219
Dist. restrs. and SS energy: 0.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 401
Temperature: 1.150000
Total energy: -535.234973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.234973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.439020 (E_RNA)
where:
Base-Base interactions energy: -385.582
where: short stacking energy: -149.101
Base-Backbone interact. energy: -0.002
local terms energy: -149.854849
where:
bonds (distance) C4'-P energy: -25.931
bonds (distance) P-C4' energy: -27.897
flat angles C4'-P-C4' energy: -33.711
flat angles P-C4'-P energy: -16.679
tors. eta vs tors. theta energy: -45.637
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 401
Temperature: 1.200000
Total energy: -504.573765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.573765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.469052 (E_RNA)
where:
Base-Base interactions energy: -362.978
where: short stacking energy: -138.509
Base-Backbone interact. energy: -0.004
local terms energy: -142.487028
where:
bonds (distance) C4'-P energy: -28.214
bonds (distance) P-C4' energy: -17.693
flat angles C4'-P-C4' energy: -28.098
flat angles P-C4'-P energy: -23.856
tors. eta vs tors. theta energy: -44.627
Dist. restrs. and SS energy: 0.895 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 401
Temperature: 1.250000
Total energy: -486.251326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.251326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.126596 (E_RNA)
where:
Base-Base interactions energy: -362.169
where: short stacking energy: -142.014
Base-Backbone interact. energy: 0.014
local terms energy: -124.971542
where:
bonds (distance) C4'-P energy: -17.876
bonds (distance) P-C4' energy: -23.060
flat angles C4'-P-C4' energy: -30.485
flat angles P-C4'-P energy: -8.669
tors. eta vs tors. theta energy: -44.881
Dist. restrs. and SS energy: 0.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 401
Temperature: 1.300000
Total energy: -491.789932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.789932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.108196 (E_RNA)
where:
Base-Base interactions energy: -365.920
where: short stacking energy: -142.319
Base-Backbone interact. energy: -0.614
local terms energy: -125.858408
where:
bonds (distance) C4'-P energy: -16.621
bonds (distance) P-C4' energy: -20.304
flat angles C4'-P-C4' energy: -26.905
flat angles P-C4'-P energy: -18.398
tors. eta vs tors. theta energy: -43.630
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 401
Temperature: 1.350000
Total energy: -489.665875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.665875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.615690 (E_RNA)
where:
Base-Base interactions energy: -362.748
where: short stacking energy: -144.850
Base-Backbone interact. energy: -0.002
local terms energy: -127.865681
where:
bonds (distance) C4'-P energy: -21.105
bonds (distance) P-C4' energy: -16.462
flat angles C4'-P-C4' energy: -28.625
flat angles P-C4'-P energy: -19.415
tors. eta vs tors. theta energy: -42.260
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: 1, replica: 4
=====================================
Write number: 402
Temperature: 0.900000
Total energy: -560.610591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.610591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.494003 (E_RNA)
where:
Base-Base interactions energy: -400.414
where: short stacking energy: -163.839
Base-Backbone interact. energy: -0.004
local terms energy: -161.922418
where:
bonds (distance) C4'-P energy: -28.839
bonds (distance) P-C4' energy: -27.883
flat angles C4'-P-C4' energy: -32.943
flat angles P-C4'-P energy: -22.302
tors. eta vs tors. theta energy: -49.955
Dist. restrs. and SS energy: 0.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.847 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 402
Temperature: 0.950000
Total energy: -558.743861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.743861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.971362 (E_RNA)
where:
Base-Base interactions energy: -395.704
where: short stacking energy: -150.277
Base-Backbone interact. energy: -0.082
local terms energy: -163.185871
where:
bonds (distance) C4'-P energy: -25.966
bonds (distance) P-C4' energy: -27.959
flat angles C4'-P-C4' energy: -33.625
flat angles P-C4'-P energy: -27.568
tors. eta vs tors. theta energy: -48.068
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 402
Temperature: 1.000000
Total energy: -541.995260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.995260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.396784 (E_RNA)
where:
Base-Base interactions energy: -382.287
where: short stacking energy: -150.233
Base-Backbone interact. energy: -0.271
local terms energy: -159.838798
where:
bonds (distance) C4'-P energy: -28.231
bonds (distance) P-C4' energy: -29.327
flat angles C4'-P-C4' energy: -33.272
flat angles P-C4'-P energy: -20.747
tors. eta vs tors. theta energy: -48.263
Dist. restrs. and SS energy: 0.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 402
Temperature: 1.050000
Total energy: -553.466927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.466927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.626599 (E_RNA)
where:
Base-Base interactions energy: -411.241
where: short stacking energy: -165.547
Base-Backbone interact. energy: -0.004
local terms energy: -142.381838
where:
bonds (distance) C4'-P energy: -22.739
bonds (distance) P-C4' energy: -22.774
flat angles C4'-P-C4' energy: -30.365
flat angles P-C4'-P energy: -17.282
tors. eta vs tors. theta energy: -49.222
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 402
Temperature: 1.100000
Total energy: -548.953821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.953821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.104147 (E_RNA)
where:
Base-Base interactions energy: -403.100
where: short stacking energy: -162.485
Base-Backbone interact. energy: -0.005
local terms energy: -145.998385
where:
bonds (distance) C4'-P energy: -23.008
bonds (distance) P-C4' energy: -20.795
flat angles C4'-P-C4' energy: -29.672
flat angles P-C4'-P energy: -24.119
tors. eta vs tors. theta energy: -48.404
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 402
Temperature: 1.150000
Total energy: -523.278565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.278565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.551288 (E_RNA)
where:
Base-Base interactions energy: -367.470
where: short stacking energy: -144.064
Base-Backbone interact. energy: -0.070
local terms energy: -156.394706
where:
bonds (distance) C4'-P energy: -22.083
bonds (distance) P-C4' energy: -32.189
flat angles C4'-P-C4' energy: -34.736
flat angles P-C4'-P energy: -19.537
tors. eta vs tors. theta energy: -47.850
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 402
Temperature: 1.200000
Total energy: -513.795407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.795407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.259942 (E_RNA)
where:
Base-Base interactions energy: -364.213
where: short stacking energy: -140.552
Base-Backbone interact. energy: -0.001
local terms energy: -150.046252
where:
bonds (distance) C4'-P energy: -20.822
bonds (distance) P-C4' energy: -26.952
flat angles C4'-P-C4' energy: -33.108
flat angles P-C4'-P energy: -18.843
tors. eta vs tors. theta energy: -50.321
Dist. restrs. and SS energy: 0.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 402
Temperature: 1.250000
Total energy: -491.562157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.562157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.921232 (E_RNA)
where:
Base-Base interactions energy: -361.567
where: short stacking energy: -136.771
Base-Backbone interact. energy: -0.107
local terms energy: -134.903008
where:
bonds (distance) C4'-P energy: -23.098
bonds (distance) P-C4' energy: -24.156
flat angles C4'-P-C4' energy: -29.433
flat angles P-C4'-P energy: -17.453
tors. eta vs tors. theta energy: -40.763
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.655 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 402
Temperature: 1.300000
Total energy: -502.523261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.523261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.932507 (E_RNA)
where:
Base-Base interactions energy: -356.750
where: short stacking energy: -135.760
Base-Backbone interact. energy: -0.035
local terms energy: -146.147826
where:
bonds (distance) C4'-P energy: -26.579
bonds (distance) P-C4' energy: -28.248
flat angles C4'-P-C4' energy: -31.116
flat angles P-C4'-P energy: -17.874
tors. eta vs tors. theta energy: -42.331
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 402
Temperature: 1.350000
Total energy: -487.240646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.240646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.866719 (E_RNA)
where:
Base-Base interactions energy: -355.292
where: short stacking energy: -134.564
Base-Backbone interact. energy: 2.258
local terms energy: -137.031336
where:
bonds (distance) C4'-P energy: -23.937
bonds (distance) P-C4' energy: -23.172
flat angles C4'-P-C4' energy: -28.528
flat angles P-C4'-P energy: -17.887
tors. eta vs tors. theta energy: -43.507
Dist. restrs. and SS energy: 0.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.199 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 403
Temperature: 0.900000
Total energy: -569.498703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.498703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.682203 (E_RNA)
where:
Base-Base interactions energy: -401.351
where: short stacking energy: -159.805
Base-Backbone interact. energy: -0.001
local terms energy: -168.356853
where:
bonds (distance) C4'-P energy: -29.114
bonds (distance) P-C4' energy: -31.280
flat angles C4'-P-C4' energy: -33.152
flat angles P-C4'-P energy: -25.131
tors. eta vs tors. theta energy: -49.680
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 403
Temperature: 0.950000
Total energy: -553.785853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.785853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.165237 (E_RNA)
where:
Base-Base interactions energy: -398.637
where: short stacking energy: -163.700
Base-Backbone interact. energy: -0.005
local terms energy: -155.523665
where:
bonds (distance) C4'-P energy: -24.048
bonds (distance) P-C4' energy: -26.264
flat angles C4'-P-C4' energy: -30.296
flat angles P-C4'-P energy: -25.346
tors. eta vs tors. theta energy: -49.569
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: 3, replica: 9
=====================================
Write number: 403
Temperature: 1.000000
Total energy: -544.874306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.874306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.028315 (E_RNA)
where:
Base-Base interactions energy: -396.768
where: short stacking energy: -158.337
Base-Backbone interact. energy: -0.047
local terms energy: -148.213027
where:
bonds (distance) C4'-P energy: -27.277
bonds (distance) P-C4' energy: -26.445
flat angles C4'-P-C4' energy: -30.984
flat angles P-C4'-P energy: -19.841
tors. eta vs tors. theta energy: -43.667
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 403
Temperature: 1.050000
Total energy: -541.549993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.549993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.796293 (E_RNA)
where:
Base-Base interactions energy: -386.406
where: short stacking energy: -146.879
Base-Backbone interact. energy: -0.048
local terms energy: -155.342226
where:
bonds (distance) C4'-P energy: -29.584
bonds (distance) P-C4' energy: -29.512
flat angles C4'-P-C4' energy: -30.940
flat angles P-C4'-P energy: -18.365
tors. eta vs tors. theta energy: -46.941
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 403
Temperature: 1.100000
Total energy: -529.057410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.057410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.630973 (E_RNA)
where:
Base-Base interactions energy: -381.692
where: short stacking energy: -146.887
Base-Backbone interact. energy: -0.041
local terms energy: -147.897390
where:
bonds (distance) C4'-P energy: -24.112
bonds (distance) P-C4' energy: -22.510
flat angles C4'-P-C4' energy: -31.981
flat angles P-C4'-P energy: -24.536
tors. eta vs tors. theta energy: -44.758
Dist. restrs. and SS energy: 0.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 403
Temperature: 1.150000
Total energy: -530.144486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.144486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.429266 (E_RNA)
where:
Base-Base interactions energy: -373.243
where: short stacking energy: -142.707
Base-Backbone interact. energy: -0.001
local terms energy: -157.623640
where:
bonds (distance) C4'-P energy: -26.283
bonds (distance) P-C4' energy: -28.306
flat angles C4'-P-C4' energy: -32.694
flat angles P-C4'-P energy: -21.592
tors. eta vs tors. theta energy: -48.748
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 403
Temperature: 1.200000
Total energy: -512.335730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.335730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.565225 (E_RNA)
where:
Base-Base interactions energy: -371.477
where: short stacking energy: -147.896
Base-Backbone interact. energy: -0.002
local terms energy: -141.086191
where:
bonds (distance) C4'-P energy: -21.060
bonds (distance) P-C4' energy: -24.367
flat angles C4'-P-C4' energy: -32.086
flat angles P-C4'-P energy: -14.911
tors. eta vs tors. theta energy: -48.663
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 403
Temperature: 1.250000
Total energy: -501.716810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.716810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.808903 (E_RNA)
where:
Base-Base interactions energy: -357.503
where: short stacking energy: -132.773
Base-Backbone interact. energy: -0.004
local terms energy: -144.301381
where:
bonds (distance) C4'-P energy: -21.608
bonds (distance) P-C4' energy: -22.212
flat angles C4'-P-C4' energy: -34.600
flat angles P-C4'-P energy: -23.299
tors. eta vs tors. theta energy: -42.583
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: 9, replica: 5
=====================================
Write number: 403
Temperature: 1.300000
Total energy: -481.759558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.759558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.141756 (E_RNA)
where:
Base-Base interactions energy: -354.535
where: short stacking energy: -136.345
Base-Backbone interact. energy: -0.006
local terms energy: -128.168417
where:
bonds (distance) C4'-P energy: -18.918
bonds (distance) P-C4' energy: -17.841
flat angles C4'-P-C4' energy: -24.729
flat angles P-C4'-P energy: -24.719
tors. eta vs tors. theta energy: -41.961
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 403
Temperature: 1.350000
Total energy: -500.953220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.953220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.173203 (E_RNA)
where:
Base-Base interactions energy: -373.911
where: short stacking energy: -145.364
Base-Backbone interact. energy: 0.767
local terms energy: -128.840922
where:
bonds (distance) C4'-P energy: -14.507
bonds (distance) P-C4' energy: -17.611
flat angles C4'-P-C4' energy: -28.927
flat angles P-C4'-P energy: -20.612
tors. eta vs tors. theta energy: -47.184
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.811 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 404
Temperature: 0.900000
Total energy: -565.549245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.549245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.625855 (E_RNA)
where:
Base-Base interactions energy: -396.317
where: short stacking energy: -159.735
Base-Backbone interact. energy: -0.019
local terms energy: -169.290220
where:
bonds (distance) C4'-P energy: -26.629
bonds (distance) P-C4' energy: -31.464
flat angles C4'-P-C4' energy: -34.393
flat angles P-C4'-P energy: -27.139
tors. eta vs tors. theta energy: -49.665
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: 4
=====================================
Write number: 404
Temperature: 0.950000
Total energy: -556.840442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.840442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.018855 (E_RNA)
where:
Base-Base interactions energy: -395.454
where: short stacking energy: -156.367
Base-Backbone interact. energy: -0.001
local terms energy: -164.773494
where:
bonds (distance) C4'-P energy: -24.281
bonds (distance) P-C4' energy: -31.349
flat angles C4'-P-C4' energy: -35.594
flat angles P-C4'-P energy: -23.581
tors. eta vs tors. theta energy: -49.968
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.209 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 404
Temperature: 1.000000
Total energy: -543.362408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.362408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.421498 (E_RNA)
where:
Base-Base interactions energy: -385.178
where: short stacking energy: -153.174
Base-Backbone interact. energy: -0.012
local terms energy: -158.231750
where:
bonds (distance) C4'-P energy: -25.996
bonds (distance) P-C4' energy: -29.504
flat angles C4'-P-C4' energy: -29.115
flat angles P-C4'-P energy: -27.202
tors. eta vs tors. theta energy: -46.415
Dist. restrs. and SS energy: 0.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 404
Temperature: 1.050000
Total energy: -545.154681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.154681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.970637 (E_RNA)
where:
Base-Base interactions energy: -382.675
where: short stacking energy: -154.875
Base-Backbone interact. energy: -0.000
local terms energy: -163.295474
where:
bonds (distance) C4'-P energy: -26.482
bonds (distance) P-C4' energy: -31.241
flat angles C4'-P-C4' energy: -33.082
flat angles P-C4'-P energy: -23.599
tors. eta vs tors. theta energy: -48.890
Dist. restrs. and SS energy: 0.816 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 404
Temperature: 1.100000
Total energy: -536.684121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.684121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.892254 (E_RNA)
where:
Base-Base interactions energy: -388.897
where: short stacking energy: -156.238
Base-Backbone interact. energy: -0.167
local terms energy: -147.828870
where:
bonds (distance) C4'-P energy: -24.845
bonds (distance) P-C4' energy: -27.870
flat angles C4'-P-C4' energy: -25.886
flat angles P-C4'-P energy: -25.155
tors. eta vs tors. theta energy: -44.073
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 404
Temperature: 1.150000
Total energy: -521.550203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.550203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.091228 (E_RNA)
where:
Base-Base interactions energy: -376.256
where: short stacking energy: -153.394
Base-Backbone interact. energy: -0.002
local terms energy: -145.833449
where:
bonds (distance) C4'-P energy: -30.144
bonds (distance) P-C4' energy: -28.714
flat angles C4'-P-C4' energy: -29.182
flat angles P-C4'-P energy: -14.972
tors. eta vs tors. theta energy: -42.822
Dist. restrs. and SS energy: 0.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 404
Temperature: 1.200000
Total energy: -519.773958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.773958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.117308 (E_RNA)
where:
Base-Base interactions energy: -376.487
where: short stacking energy: -149.156
Base-Backbone interact. energy: -0.646
local terms energy: -142.984880
where:
bonds (distance) C4'-P energy: -28.316
bonds (distance) P-C4' energy: -21.783
flat angles C4'-P-C4' energy: -31.024
flat angles P-C4'-P energy: -13.862
tors. eta vs tors. theta energy: -48.000
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: 8, replica: 7
=====================================
Write number: 404
Temperature: 1.250000
Total energy: -502.359306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.359306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.535460 (E_RNA)
where:
Base-Base interactions energy: -364.301
where: short stacking energy: -142.019
Base-Backbone interact. energy: -0.010
local terms energy: -138.224362
where:
bonds (distance) C4'-P energy: -22.537
bonds (distance) P-C4' energy: -25.403
flat angles C4'-P-C4' energy: -28.299
flat angles P-C4'-P energy: -19.849
tors. eta vs tors. theta energy: -42.136
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 404
Temperature: 1.300000
Total energy: -497.292557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.292557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.342929 (E_RNA)
where:
Base-Base interactions energy: -368.630
where: short stacking energy: -146.243
Base-Backbone interact. energy: -0.066
local terms energy: -130.004440
where:
bonds (distance) C4'-P energy: -23.642
bonds (distance) P-C4' energy: -21.825
flat angles C4'-P-C4' energy: -21.917
flat angles P-C4'-P energy: -14.012
tors. eta vs tors. theta energy: -48.608
Dist. restrs. and SS energy: 1.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 404
Temperature: 1.350000
Total energy: -486.645822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.645822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.508964 (E_RNA)
where:
Base-Base interactions energy: -351.987
where: short stacking energy: -139.186
Base-Backbone interact. energy: 1.281
local terms energy: -136.803285
where:
bonds (distance) C4'-P energy: -16.385
bonds (distance) P-C4' energy: -23.697
flat angles C4'-P-C4' energy: -29.028
flat angles P-C4'-P energy: -21.398
tors. eta vs tors. theta energy: -46.295
Dist. restrs. and SS energy: 0.863 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 405
Temperature: 0.900000
Total energy: -570.108681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.108681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.522473 (E_RNA)
where:
Base-Base interactions energy: -395.420
where: short stacking energy: -156.323
Base-Backbone interact. energy: -0.002
local terms energy: -175.099966
where:
bonds (distance) C4'-P energy: -30.980
bonds (distance) P-C4' energy: -31.321
flat angles C4'-P-C4' energy: -36.353
flat angles P-C4'-P energy: -27.215
tors. eta vs tors. theta energy: -49.232
Dist. restrs. and SS energy: 0.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 405
Temperature: 0.950000
Total energy: -552.072035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.072035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.427832 (E_RNA)
where:
Base-Base interactions energy: -388.004
where: short stacking energy: -155.000
Base-Backbone interact. energy: -0.001
local terms energy: -164.423421
where:
bonds (distance) C4'-P energy: -28.904
bonds (distance) P-C4' energy: -30.773
flat angles C4'-P-C4' energy: -33.456
flat angles P-C4'-P energy: -24.419
tors. eta vs tors. theta energy: -46.871
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 405
Temperature: 1.000000
Total energy: -549.367337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.367337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.427448 (E_RNA)
where:
Base-Base interactions energy: -395.761
where: short stacking energy: -156.654
Base-Backbone interact. energy: -0.003
local terms energy: -153.663471
where:
bonds (distance) C4'-P energy: -24.331
bonds (distance) P-C4' energy: -24.434
flat angles C4'-P-C4' energy: -31.493
flat angles P-C4'-P energy: -23.851
tors. eta vs tors. theta energy: -49.554
Dist. restrs. and SS energy: 0.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 405
Temperature: 1.050000
Total energy: -545.001290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.001290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.092189 (E_RNA)
where:
Base-Base interactions energy: -391.551
where: short stacking energy: -149.872
Base-Backbone interact. energy: -0.158
local terms energy: -153.383199
where:
bonds (distance) C4'-P energy: -24.500
bonds (distance) P-C4' energy: -26.006
flat angles C4'-P-C4' energy: -31.115
flat angles P-C4'-P energy: -25.284
tors. eta vs tors. theta energy: -46.478
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 405
Temperature: 1.100000
Total energy: -527.432978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.432978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.633958 (E_RNA)
where:
Base-Base interactions energy: -382.651
where: short stacking energy: -144.814
Base-Backbone interact. energy: -0.025
local terms energy: -144.958035
where:
bonds (distance) C4'-P energy: -15.915
bonds (distance) P-C4' energy: -28.900
flat angles C4'-P-C4' energy: -32.481
flat angles P-C4'-P energy: -20.364
tors. eta vs tors. theta energy: -47.299
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 405
Temperature: 1.150000
Total energy: -520.794717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.794717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.378706 (E_RNA)
where:
Base-Base interactions energy: -370.732
where: short stacking energy: -144.723
Base-Backbone interact. energy: -0.008
local terms energy: -150.638607
where:
bonds (distance) C4'-P energy: -25.486
bonds (distance) P-C4' energy: -25.888
flat angles C4'-P-C4' energy: -30.444
flat angles P-C4'-P energy: -21.898
tors. eta vs tors. theta energy: -46.923
Dist. restrs. and SS energy: 0.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 405
Temperature: 1.200000
Total energy: -492.051270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.051270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.968561 (E_RNA)
where:
Base-Base interactions energy: -354.597
where: short stacking energy: -131.414
Base-Backbone interact. energy: -0.001
local terms energy: -138.370705
where:
bonds (distance) C4'-P energy: -25.735
bonds (distance) P-C4' energy: -26.202
flat angles C4'-P-C4' energy: -29.796
flat angles P-C4'-P energy: -14.157
tors. eta vs tors. theta energy: -42.481
Dist. restrs. and SS energy: 0.917 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 405
Temperature: 1.250000
Total energy: -525.867407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.867407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.023197 (E_RNA)
where:
Base-Base interactions energy: -378.435
where: short stacking energy: -155.832
Base-Backbone interact. energy: -0.004
local terms energy: -147.583682
where:
bonds (distance) C4'-P energy: -17.631
bonds (distance) P-C4' energy: -26.590
flat angles C4'-P-C4' energy: -31.028
flat angles P-C4'-P energy: -22.737
tors. eta vs tors. theta energy: -49.598
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 405
Temperature: 1.300000
Total energy: -483.657603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.657603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.596591 (E_RNA)
where:
Base-Base interactions energy: -344.279
where: short stacking energy: -131.140
Base-Backbone interact. energy: -0.113
local terms energy: -140.204136
where:
bonds (distance) C4'-P energy: -25.455
bonds (distance) P-C4' energy: -24.024
flat angles C4'-P-C4' energy: -27.408
flat angles P-C4'-P energy: -18.276
tors. eta vs tors. theta energy: -45.041
Dist. restrs. and SS energy: 0.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 405
Temperature: 1.350000
Total energy: -514.292088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.292088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.734663 (E_RNA)
where:
Base-Base interactions energy: -369.638
where: short stacking energy: -145.584
Base-Backbone interact. energy: -0.064
local terms energy: -145.122886
where:
bonds (distance) C4'-P energy: -21.220
bonds (distance) P-C4' energy: -25.475
flat angles C4'-P-C4' energy: -29.334
flat angles P-C4'-P energy: -23.054
tors. eta vs tors. theta energy: -46.040
Dist. restrs. and SS energy: 0.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 406
Temperature: 0.900000
Total energy: -571.926489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.926489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.091953 (E_RNA)
where:
Base-Base interactions energy: -402.769
where: short stacking energy: -157.527
Base-Backbone interact. energy: -0.000
local terms energy: -169.322785
where:
bonds (distance) C4'-P energy: -21.395
bonds (distance) P-C4' energy: -32.733
flat angles C4'-P-C4' energy: -36.141
flat angles P-C4'-P energy: -28.695
tors. eta vs tors. theta energy: -50.359
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 406
Temperature: 0.950000
Total energy: -559.570614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.570614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.663661 (E_RNA)
where:
Base-Base interactions energy: -396.639
where: short stacking energy: -153.663
Base-Backbone interact. energy: -0.013
local terms energy: -163.012297
where:
bonds (distance) C4'-P energy: -31.001
bonds (distance) P-C4' energy: -31.925
flat angles C4'-P-C4' energy: -32.348
flat angles P-C4'-P energy: -20.716
tors. eta vs tors. theta energy: -47.022
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: 3
=====================================
Write number: 406
Temperature: 1.000000
Total energy: -549.968242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.968242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.523797 (E_RNA)
where:
Base-Base interactions energy: -390.088
where: short stacking energy: -154.280
Base-Backbone interact. energy: -0.002
local terms energy: -160.434172
where:
bonds (distance) C4'-P energy: -28.856
bonds (distance) P-C4' energy: -29.701
flat angles C4'-P-C4' energy: -26.668
flat angles P-C4'-P energy: -24.650
tors. eta vs tors. theta energy: -50.559
Dist. restrs. and SS energy: 0.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 406
Temperature: 1.050000
Total energy: -547.095998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.095998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.991714 (E_RNA)
where:
Base-Base interactions energy: -393.908
where: short stacking energy: -159.438
Base-Backbone interact. energy: -0.001
local terms energy: -154.083131
where:
bonds (distance) C4'-P energy: -30.274
bonds (distance) P-C4' energy: -22.609
flat angles C4'-P-C4' energy: -30.385
flat angles P-C4'-P energy: -19.452
tors. eta vs tors. theta energy: -51.363
Dist. restrs. and SS energy: 0.896 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 406
Temperature: 1.100000
Total energy: -531.785986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.785986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.035043 (E_RNA)
where:
Base-Base interactions energy: -383.208
where: short stacking energy: -148.325
Base-Backbone interact. energy: -0.008
local terms energy: -148.819755
where:
bonds (distance) C4'-P energy: -27.889
bonds (distance) P-C4' energy: -27.270
flat angles C4'-P-C4' energy: -28.447
flat angles P-C4'-P energy: -19.664
tors. eta vs tors. theta energy: -45.550
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 406
Temperature: 1.150000
Total energy: -523.876624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.876624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.057056 (E_RNA)
where:
Base-Base interactions energy: -381.777
where: short stacking energy: -149.571
Base-Backbone interact. energy: -0.216
local terms energy: -142.063512
where:
bonds (distance) C4'-P energy: -17.739
bonds (distance) P-C4' energy: -25.759
flat angles C4'-P-C4' energy: -31.091
flat angles P-C4'-P energy: -19.721
tors. eta vs tors. theta energy: -47.754
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 406
Temperature: 1.200000
Total energy: -515.869348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.869348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.064471 (E_RNA)
where:
Base-Base interactions energy: -374.014
where: short stacking energy: -147.113
Base-Backbone interact. energy: -0.004
local terms energy: -142.046437
where:
bonds (distance) C4'-P energy: -26.363
bonds (distance) P-C4' energy: -27.203
flat angles C4'-P-C4' energy: -25.889
flat angles P-C4'-P energy: -16.481
tors. eta vs tors. theta energy: -46.112
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 406
Temperature: 1.250000
Total energy: -505.230669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.230669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.593696 (E_RNA)
where:
Base-Base interactions energy: -364.013
where: short stacking energy: -143.830
Base-Backbone interact. energy: -0.017
local terms energy: -141.563240
where:
bonds (distance) C4'-P energy: -18.516
bonds (distance) P-C4' energy: -24.208
flat angles C4'-P-C4' energy: -33.117
flat angles P-C4'-P energy: -18.290
tors. eta vs tors. theta energy: -47.432
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 406
Temperature: 1.300000
Total energy: -472.810523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.810523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.488154 (E_RNA)
where:
Base-Base interactions energy: -356.077
where: short stacking energy: -142.334
Base-Backbone interact. energy: -0.024
local terms energy: -117.387129
where:
bonds (distance) C4'-P energy: -14.739
bonds (distance) P-C4' energy: -16.939
flat angles C4'-P-C4' energy: -27.094
flat angles P-C4'-P energy: -14.079
tors. eta vs tors. theta energy: -44.536
Dist. restrs. and SS energy: 0.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 406
Temperature: 1.350000
Total energy: -502.145908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.145908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.455563 (E_RNA)
where:
Base-Base interactions energy: -365.229
where: short stacking energy: -141.629
Base-Backbone interact. energy: -0.108
local terms energy: -137.118267
where:
bonds (distance) C4'-P energy: -22.040
bonds (distance) P-C4' energy: -22.052
flat angles C4'-P-C4' energy: -27.635
flat angles P-C4'-P energy: -19.419
tors. eta vs tors. theta energy: -45.972
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 407
Temperature: 0.900000
Total energy: -570.256568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.256568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.526425 (E_RNA)
where:
Base-Base interactions energy: -403.708
where: short stacking energy: -166.774
Base-Backbone interact. energy: -0.156
local terms energy: -166.661803
where:
bonds (distance) C4'-P energy: -24.173
bonds (distance) P-C4' energy: -31.539
flat angles C4'-P-C4' energy: -34.243
flat angles P-C4'-P energy: -24.861
tors. eta vs tors. theta energy: -51.845
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 407
Temperature: 0.950000
Total energy: -554.049442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.049442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.251856 (E_RNA)
where:
Base-Base interactions energy: -393.415
where: short stacking energy: -156.159
Base-Backbone interact. energy: -0.002
local terms energy: -160.835142
where:
bonds (distance) C4'-P energy: -23.829
bonds (distance) P-C4' energy: -29.153
flat angles C4'-P-C4' energy: -33.894
flat angles P-C4'-P energy: -26.453
tors. eta vs tors. theta energy: -47.507
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 407
Temperature: 1.000000
Total energy: -538.614776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.614776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.981524 (E_RNA)
where:
Base-Base interactions energy: -374.695
where: short stacking energy: -144.145
Base-Backbone interact. energy: -0.181
local terms energy: -164.105069
where:
bonds (distance) C4'-P energy: -30.317
bonds (distance) P-C4' energy: -32.505
flat angles C4'-P-C4' energy: -30.948
flat angles P-C4'-P energy: -25.255
tors. eta vs tors. theta energy: -45.081
Dist. restrs. and SS energy: 0.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 407
Temperature: 1.050000
Total energy: -534.289229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.289229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.320634 (E_RNA)
where:
Base-Base interactions energy: -382.200
where: short stacking energy: -149.636
Base-Backbone interact. energy: -0.001
local terms energy: -152.161614
where:
bonds (distance) C4'-P energy: -25.845
bonds (distance) P-C4' energy: -22.660
flat angles C4'-P-C4' energy: -32.572
flat angles P-C4'-P energy: -22.608
tors. eta vs tors. theta energy: -48.475
Dist. restrs. and SS energy: 0.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 407
Temperature: 1.100000
Total energy: -538.801984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.801984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.994109 (E_RNA)
where:
Base-Base interactions energy: -386.091
where: short stacking energy: -151.222
Base-Backbone interact. energy: -0.157
local terms energy: -152.746021
where:
bonds (distance) C4'-P energy: -22.813
bonds (distance) P-C4' energy: -31.420
flat angles C4'-P-C4' energy: -29.272
flat angles P-C4'-P energy: -22.478
tors. eta vs tors. theta energy: -46.763
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 407
Temperature: 1.150000
Total energy: -518.082020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.082020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.223801 (E_RNA)
where:
Base-Base interactions energy: -370.089
where: short stacking energy: -151.859
Base-Backbone interact. energy: -0.010
local terms energy: -148.125177
where:
bonds (distance) C4'-P energy: -29.753
bonds (distance) P-C4' energy: -24.888
flat angles C4'-P-C4' energy: -31.272
flat angles P-C4'-P energy: -13.683
tors. eta vs tors. theta energy: -48.528
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 407
Temperature: 1.200000
Total energy: -520.799194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.799194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.883232 (E_RNA)
where:
Base-Base interactions energy: -371.241
where: short stacking energy: -142.919
Base-Backbone interact. energy: -0.002
local terms energy: -149.639990
where:
bonds (distance) C4'-P energy: -25.171
bonds (distance) P-C4' energy: -20.091
flat angles C4'-P-C4' energy: -34.772
flat angles P-C4'-P energy: -23.217
tors. eta vs tors. theta energy: -46.388
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 407
Temperature: 1.250000
Total energy: -509.426542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.426542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.930222 (E_RNA)
where:
Base-Base interactions energy: -373.498
where: short stacking energy: -145.007
Base-Backbone interact. energy: -0.349
local terms energy: -137.438616
where:
bonds (distance) C4'-P energy: -20.990
bonds (distance) P-C4' energy: -25.931
flat angles C4'-P-C4' energy: -28.927
flat angles P-C4'-P energy: -17.519
tors. eta vs tors. theta energy: -44.072
Dist. restrs. and SS energy: 0.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.355 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 407
Temperature: 1.300000
Total energy: -511.807516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.807516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.135504 (E_RNA)
where:
Base-Base interactions energy: -371.247
where: short stacking energy: -142.390
Base-Backbone interact. energy: -0.047
local terms energy: -140.841549
where:
bonds (distance) C4'-P energy: -20.045
bonds (distance) P-C4' energy: -27.322
flat angles C4'-P-C4' energy: -30.069
flat angles P-C4'-P energy: -18.764
tors. eta vs tors. theta energy: -44.641
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 407
Temperature: 1.350000
Total energy: -502.469869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.469869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.991478 (E_RNA)
where:
Base-Base interactions energy: -373.418
where: short stacking energy: -145.657
Base-Backbone interact. energy: -0.003
local terms energy: -129.569640
where:
bonds (distance) C4'-P energy: -18.149
bonds (distance) P-C4' energy: -15.446
flat angles C4'-P-C4' energy: -30.241
flat angles P-C4'-P energy: -18.220
tors. eta vs tors. theta energy: -47.514
Dist. restrs. and SS energy: 0.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 408
Temperature: 0.900000
Total energy: -571.407388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.407388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.610554 (E_RNA)
where:
Base-Base interactions energy: -404.166
where: short stacking energy: -161.189
Base-Backbone interact. energy: 0.388
local terms energy: -168.423413
where:
bonds (distance) C4'-P energy: -31.211
bonds (distance) P-C4' energy: -30.519
flat angles C4'-P-C4' energy: -34.455
flat angles P-C4'-P energy: -21.691
tors. eta vs tors. theta energy: -50.547
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 408
Temperature: 0.950000
Total energy: -555.027202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.027202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.401889 (E_RNA)
where:
Base-Base interactions energy: -399.143
where: short stacking energy: -157.566
Base-Backbone interact. energy: -0.005
local terms energy: -156.695847
where:
bonds (distance) C4'-P energy: -30.392
bonds (distance) P-C4' energy: -31.983
flat angles C4'-P-C4' energy: -27.371
flat angles P-C4'-P energy: -16.768
tors. eta vs tors. theta energy: -50.181
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 408
Temperature: 1.000000
Total energy: -532.150741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.150741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.519049 (E_RNA)
where:
Base-Base interactions energy: -392.963
where: short stacking energy: -153.979
Base-Backbone interact. energy: -0.193
local terms energy: -139.362753
where:
bonds (distance) C4'-P energy: -14.357
bonds (distance) P-C4' energy: -25.466
flat angles C4'-P-C4' energy: -28.760
flat angles P-C4'-P energy: -24.482
tors. eta vs tors. theta energy: -46.297
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 408
Temperature: 1.050000
Total energy: -535.637185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.637185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.898921 (E_RNA)
where:
Base-Base interactions energy: -387.654
where: short stacking energy: -150.547
Base-Backbone interact. energy: -0.065
local terms energy: -148.179980
where:
bonds (distance) C4'-P energy: -27.613
bonds (distance) P-C4' energy: -29.478
flat angles C4'-P-C4' energy: -27.983
flat angles P-C4'-P energy: -15.914
tors. eta vs tors. theta energy: -47.192
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 408
Temperature: 1.100000
Total energy: -528.407628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.407628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.090042 (E_RNA)
where:
Base-Base interactions energy: -376.698
where: short stacking energy: -149.420
Base-Backbone interact. energy: -0.002
local terms energy: -152.389785
where:
bonds (distance) C4'-P energy: -31.110
bonds (distance) P-C4' energy: -23.053
flat angles C4'-P-C4' energy: -29.661
flat angles P-C4'-P energy: -22.023
tors. eta vs tors. theta energy: -46.542
Dist. restrs. and SS energy: 0.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 408
Temperature: 1.150000
Total energy: -514.353974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.353974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.947819 (E_RNA)
where:
Base-Base interactions energy: -364.087
where: short stacking energy: -140.370
Base-Backbone interact. energy: 0.975
local terms energy: -151.836298
where:
bonds (distance) C4'-P energy: -27.909
bonds (distance) P-C4' energy: -25.901
flat angles C4'-P-C4' energy: -32.124
flat angles P-C4'-P energy: -22.562
tors. eta vs tors. theta energy: -43.341
Dist. restrs. and SS energy: 0.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 408
Temperature: 1.200000
Total energy: -519.908333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.908333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.239839 (E_RNA)
where:
Base-Base interactions energy: -381.227
where: short stacking energy: -146.106
Base-Backbone interact. energy: -0.028
local terms energy: -138.985326
where:
bonds (distance) C4'-P energy: -17.027
bonds (distance) P-C4' energy: -27.761
flat angles C4'-P-C4' energy: -28.778
flat angles P-C4'-P energy: -21.594
tors. eta vs tors. theta energy: -43.825
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 408
Temperature: 1.250000
Total energy: -486.345012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.345012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.564209 (E_RNA)
where:
Base-Base interactions energy: -348.134
where: short stacking energy: -134.986
Base-Backbone interact. energy: -0.063
local terms energy: -138.371395
where:
bonds (distance) C4'-P energy: -21.909
bonds (distance) P-C4' energy: -24.527
flat angles C4'-P-C4' energy: -29.699
flat angles P-C4'-P energy: -21.810
tors. eta vs tors. theta energy: -40.425
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 408
Temperature: 1.300000
Total energy: -487.771308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.771308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.063874 (E_RNA)
where:
Base-Base interactions energy: -350.102
where: short stacking energy: -128.232
Base-Backbone interact. energy: -0.314
local terms energy: -137.647642
where:
bonds (distance) C4'-P energy: -27.699
bonds (distance) P-C4' energy: -26.153
flat angles C4'-P-C4' energy: -26.178
flat angles P-C4'-P energy: -17.826
tors. eta vs tors. theta energy: -39.790
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 408
Temperature: 1.350000
Total energy: -500.601142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.601142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.870742 (E_RNA)
where:
Base-Base interactions energy: -359.796
where: short stacking energy: -137.923
Base-Backbone interact. energy: -0.001
local terms energy: -141.073946
where:
bonds (distance) C4'-P energy: -23.411
bonds (distance) P-C4' energy: -27.828
flat angles C4'-P-C4' energy: -28.021
flat angles P-C4'-P energy: -18.728
tors. eta vs tors. theta energy: -43.086
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 409
Temperature: 0.900000
Total energy: -560.554567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.554567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.730085 (E_RNA)
where:
Base-Base interactions energy: -398.526
where: short stacking energy: -161.326
Base-Backbone interact. energy: -0.000
local terms energy: -162.820565
where:
bonds (distance) C4'-P energy: -26.237
bonds (distance) P-C4' energy: -26.755
flat angles C4'-P-C4' energy: -35.976
flat angles P-C4'-P energy: -26.044
tors. eta vs tors. theta energy: -47.809
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 409
Temperature: 0.950000
Total energy: -557.148738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.148738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.440996 (E_RNA)
where:
Base-Base interactions energy: -398.327
where: short stacking energy: -158.909
Base-Backbone interact. energy: -0.006
local terms energy: -159.108048
where:
bonds (distance) C4'-P energy: -23.071
bonds (distance) P-C4' energy: -30.095
flat angles C4'-P-C4' energy: -31.868
flat angles P-C4'-P energy: -24.777
tors. eta vs tors. theta energy: -49.297
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 409
Temperature: 1.000000
Total energy: -542.667409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.667409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.974873 (E_RNA)
where:
Base-Base interactions energy: -392.713
where: short stacking energy: -157.671
Base-Backbone interact. energy: -0.001
local terms energy: -150.650816
where:
bonds (distance) C4'-P energy: -25.242
bonds (distance) P-C4' energy: -32.055
flat angles C4'-P-C4' energy: -27.668
flat angles P-C4'-P energy: -18.002
tors. eta vs tors. theta energy: -47.684
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 409
Temperature: 1.050000
Total energy: -530.965332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.965332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.262980 (E_RNA)
where:
Base-Base interactions energy: -384.150
where: short stacking energy: -145.094
Base-Backbone interact. energy: -0.000
local terms energy: -147.112610
where:
bonds (distance) C4'-P energy: -30.363
bonds (distance) P-C4' energy: -23.319
flat angles C4'-P-C4' energy: -31.966
flat angles P-C4'-P energy: -17.685
tors. eta vs tors. theta energy: -43.780
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 409
Temperature: 1.100000
Total energy: -534.855098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.855098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.276380 (E_RNA)
where:
Base-Base interactions energy: -391.254
where: short stacking energy: -151.637
Base-Backbone interact. energy: -0.011
local terms energy: -144.011351
where:
bonds (distance) C4'-P energy: -18.236
bonds (distance) P-C4' energy: -23.020
flat angles C4'-P-C4' energy: -27.721
flat angles P-C4'-P energy: -22.755
tors. eta vs tors. theta energy: -52.278
Dist. restrs. and SS energy: 0.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 409
Temperature: 1.150000
Total energy: -519.500340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.500340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.967171 (E_RNA)
where:
Base-Base interactions energy: -363.845
where: short stacking energy: -143.804
Base-Backbone interact. energy: -0.107
local terms energy: -156.015831
where:
bonds (distance) C4'-P energy: -25.928
bonds (distance) P-C4' energy: -32.939
flat angles C4'-P-C4' energy: -29.196
flat angles P-C4'-P energy: -22.322
tors. eta vs tors. theta energy: -45.631
Dist. restrs. and SS energy: 0.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 409
Temperature: 1.200000
Total energy: -511.997894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.997894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.123544 (E_RNA)
where:
Base-Base interactions energy: -365.986
where: short stacking energy: -141.550
Base-Backbone interact. energy: -0.012
local terms energy: -146.124836
where:
bonds (distance) C4'-P energy: -23.114
bonds (distance) P-C4' energy: -29.408
flat angles C4'-P-C4' energy: -28.494
flat angles P-C4'-P energy: -17.271
tors. eta vs tors. theta energy: -47.838
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: 8, replica: 2
=====================================
Write number: 409
Temperature: 1.250000
Total energy: -513.394779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.394779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.678050 (E_RNA)
where:
Base-Base interactions energy: -375.863
where: short stacking energy: -145.603
Base-Backbone interact. energy: -0.773
local terms energy: -137.041852
where:
bonds (distance) C4'-P energy: -21.978
bonds (distance) P-C4' energy: -16.839
flat angles C4'-P-C4' energy: -29.769
flat angles P-C4'-P energy: -21.349
tors. eta vs tors. theta energy: -47.106
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: 9, replica: 5
=====================================
Write number: 409
Temperature: 1.300000
Total energy: -498.113931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.113931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.629708 (E_RNA)
where:
Base-Base interactions energy: -363.741
where: short stacking energy: -134.232
Base-Backbone interact. energy: -0.322
local terms energy: -134.567375
where:
bonds (distance) C4'-P energy: -23.397
bonds (distance) P-C4' energy: -21.653
flat angles C4'-P-C4' energy: -27.262
flat angles P-C4'-P energy: -21.894
tors. eta vs tors. theta energy: -40.361
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: 10, replica: 10
=====================================
Write number: 409
Temperature: 1.350000
Total energy: -507.095588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.095588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.408957 (E_RNA)
where:
Base-Base interactions energy: -368.265
where: short stacking energy: -148.695
Base-Backbone interact. energy: -0.002
local terms energy: -139.141486
where:
bonds (distance) C4'-P energy: -22.820
bonds (distance) P-C4' energy: -21.084
flat angles C4'-P-C4' energy: -31.467
flat angles P-C4'-P energy: -17.195
tors. eta vs tors. theta energy: -46.575
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 410
Temperature: 0.900000
Total energy: -568.227584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.227584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.432773 (E_RNA)
where:
Base-Base interactions energy: -401.613
where: short stacking energy: -155.624
Base-Backbone interact. energy: -0.007
local terms energy: -166.812493
where:
bonds (distance) C4'-P energy: -30.541
bonds (distance) P-C4' energy: -28.184
flat angles C4'-P-C4' energy: -32.480
flat angles P-C4'-P energy: -25.397
tors. eta vs tors. theta energy: -50.211
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 410
Temperature: 0.950000
Total energy: -556.877049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.877049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.317339 (E_RNA)
where:
Base-Base interactions energy: -392.412
where: short stacking energy: -158.428
Base-Backbone interact. energy: -0.125
local terms energy: -164.780338
where:
bonds (distance) C4'-P energy: -26.239
bonds (distance) P-C4' energy: -33.811
flat angles C4'-P-C4' energy: -33.400
flat angles P-C4'-P energy: -23.082
tors. eta vs tors. theta energy: -48.249
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: 3, replica: 9
=====================================
Write number: 410
Temperature: 1.000000
Total energy: -535.224167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.224167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.500998 (E_RNA)
where:
Base-Base interactions energy: -385.721
where: short stacking energy: -145.770
Base-Backbone interact. energy: -0.180
local terms energy: -149.600146
where:
bonds (distance) C4'-P energy: -27.182
bonds (distance) P-C4' energy: -27.570
flat angles C4'-P-C4' energy: -30.294
flat angles P-C4'-P energy: -21.663
tors. eta vs tors. theta energy: -42.892
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: 410
Temperature: 1.050000
Total energy: -542.298326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.298326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.701449 (E_RNA)
where:
Base-Base interactions energy: -385.843
where: short stacking energy: -155.787
Base-Backbone interact. energy: -0.169
local terms energy: -156.838220
where:
bonds (distance) C4'-P energy: -25.874
bonds (distance) P-C4' energy: -30.498
flat angles C4'-P-C4' energy: -31.568
flat angles P-C4'-P energy: -24.025
tors. eta vs tors. theta energy: -44.873
Dist. restrs. and SS energy: 0.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 410
Temperature: 1.100000
Total energy: -538.981242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.981242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.070485 (E_RNA)
where:
Base-Base interactions energy: -384.649
where: short stacking energy: -152.724
Base-Backbone interact. energy: -0.046
local terms energy: -154.839587
where:
bonds (distance) C4'-P energy: -26.927
bonds (distance) P-C4' energy: -26.694
flat angles C4'-P-C4' energy: -31.362
flat angles P-C4'-P energy: -19.932
tors. eta vs tors. theta energy: -49.924
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 410
Temperature: 1.150000
Total energy: -518.897330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.897330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.332180 (E_RNA)
where:
Base-Base interactions energy: -377.684
where: short stacking energy: -149.055
Base-Backbone interact. energy: -0.303
local terms energy: -141.344457
where:
bonds (distance) C4'-P energy: -23.962
bonds (distance) P-C4' energy: -21.970
flat angles C4'-P-C4' energy: -31.392
flat angles P-C4'-P energy: -19.787
tors. eta vs tors. theta energy: -44.233
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 410
Temperature: 1.200000
Total energy: -517.664166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.664166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.843288 (E_RNA)
where:
Base-Base interactions energy: -377.076
where: short stacking energy: -150.083
Base-Backbone interact. energy: -0.156
local terms energy: -140.610820
where:
bonds (distance) C4'-P energy: -28.746
bonds (distance) P-C4' energy: -21.950
flat angles C4'-P-C4' energy: -25.513
flat angles P-C4'-P energy: -15.156
tors. eta vs tors. theta energy: -49.246
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: 8, replica: 7
=====================================
Write number: 410
Temperature: 1.250000
Total energy: -516.411883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.411883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.780510 (E_RNA)
where:
Base-Base interactions energy: -367.727
where: short stacking energy: -137.290
Base-Backbone interact. energy: -0.616
local terms energy: -148.437461
where:
bonds (distance) C4'-P energy: -24.990
bonds (distance) P-C4' energy: -27.809
flat angles C4'-P-C4' energy: -26.861
flat angles P-C4'-P energy: -22.821
tors. eta vs tors. theta energy: -45.957
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 410
Temperature: 1.300000
Total energy: -495.919786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.919786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.138505 (E_RNA)
where:
Base-Base interactions energy: -365.878
where: short stacking energy: -144.784
Base-Backbone interact. energy: -0.002
local terms energy: -130.259170
where:
bonds (distance) C4'-P energy: -18.476
bonds (distance) P-C4' energy: -20.483
flat angles C4'-P-C4' energy: -27.365
flat angles P-C4'-P energy: -19.849
tors. eta vs tors. theta energy: -44.087
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 410
Temperature: 1.350000
Total energy: -463.468759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.468759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.754821 (E_RNA)
where:
Base-Base interactions energy: -337.818
where: short stacking energy: -129.601
Base-Backbone interact. energy: -0.021
local terms energy: -126.916382
where:
bonds (distance) C4'-P energy: -21.453
bonds (distance) P-C4' energy: -19.705
flat angles C4'-P-C4' energy: -27.896
flat angles P-C4'-P energy: -18.676
tors. eta vs tors. theta energy: -39.186
Dist. restrs. and SS energy: 1.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 411
Temperature: 0.900000
Total energy: -564.316292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.316292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.485310 (E_RNA)
where:
Base-Base interactions energy: -404.257
where: short stacking energy: -155.449
Base-Backbone interact. energy: -0.022
local terms energy: -160.206215
where:
bonds (distance) C4'-P energy: -25.071
bonds (distance) P-C4' energy: -26.725
flat angles C4'-P-C4' energy: -34.318
flat angles P-C4'-P energy: -25.267
tors. eta vs tors. theta energy: -48.826
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 411
Temperature: 0.950000
Total energy: -549.967320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.967320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.095537 (E_RNA)
where:
Base-Base interactions energy: -389.185
where: short stacking energy: -151.223
Base-Backbone interact. energy: -0.001
local terms energy: -160.909895
where:
bonds (distance) C4'-P energy: -29.957
bonds (distance) P-C4' energy: -27.246
flat angles C4'-P-C4' energy: -31.699
flat angles P-C4'-P energy: -24.224
tors. eta vs tors. theta energy: -47.783
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 411
Temperature: 1.000000
Total energy: -551.600104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.600104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.865710 (E_RNA)
where:
Base-Base interactions energy: -392.260
where: short stacking energy: -152.491
Base-Backbone interact. energy: -0.227
local terms energy: -159.378815
where:
bonds (distance) C4'-P energy: -30.338
bonds (distance) P-C4' energy: -28.008
flat angles C4'-P-C4' energy: -27.563
flat angles P-C4'-P energy: -24.131
tors. eta vs tors. theta energy: -49.339
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 411
Temperature: 1.050000
Total energy: -539.956080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.956080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.273624 (E_RNA)
where:
Base-Base interactions energy: -390.195
where: short stacking energy: -158.195
Base-Backbone interact. energy: -0.086
local terms energy: -149.992516
where:
bonds (distance) C4'-P energy: -25.208
bonds (distance) P-C4' energy: -21.637
flat angles C4'-P-C4' energy: -31.956
flat angles P-C4'-P energy: -22.626
tors. eta vs tors. theta energy: -48.566
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 411
Temperature: 1.100000
Total energy: -541.140002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.140002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.580212 (E_RNA)
where:
Base-Base interactions energy: -393.260
where: short stacking energy: -151.592
Base-Backbone interact. energy: -0.001
local terms energy: -149.059863
where:
bonds (distance) C4'-P energy: -21.622
bonds (distance) P-C4' energy: -28.163
flat angles C4'-P-C4' energy: -30.766
flat angles P-C4'-P energy: -21.774
tors. eta vs tors. theta energy: -46.735
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.741 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 411
Temperature: 1.150000
Total energy: -517.254268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.254268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.428680 (E_RNA)
where:
Base-Base interactions energy: -376.124
where: short stacking energy: -140.998
Base-Backbone interact. energy: -0.005
local terms energy: -141.299027
where:
bonds (distance) C4'-P energy: -18.194
bonds (distance) P-C4' energy: -29.145
flat angles C4'-P-C4' energy: -28.727
flat angles P-C4'-P energy: -21.263
tors. eta vs tors. theta energy: -43.970
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 411
Temperature: 1.200000
Total energy: -511.106875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.106875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.353440 (E_RNA)
where:
Base-Base interactions energy: -367.849
where: short stacking energy: -142.430
Base-Backbone interact. energy: 1.445
local terms energy: -144.949681
where:
bonds (distance) C4'-P energy: -23.756
bonds (distance) P-C4' energy: -23.685
flat angles C4'-P-C4' energy: -30.576
flat angles P-C4'-P energy: -23.961
tors. eta vs tors. theta energy: -42.971
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 411
Temperature: 1.250000
Total energy: -507.913581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.913581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.457687 (E_RNA)
where:
Base-Base interactions energy: -363.880
where: short stacking energy: -143.477
Base-Backbone interact. energy: -0.000
local terms energy: -144.577189
where:
bonds (distance) C4'-P energy: -22.642
bonds (distance) P-C4' energy: -27.194
flat angles C4'-P-C4' energy: -28.738
flat angles P-C4'-P energy: -22.471
tors. eta vs tors. theta energy: -43.532
Dist. restrs. and SS energy: 0.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 411
Temperature: 1.300000
Total energy: -498.972061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.972061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.316302 (E_RNA)
where:
Base-Base interactions energy: -368.278
where: short stacking energy: -142.459
Base-Backbone interact. energy: -0.005
local terms energy: -131.033679
where:
bonds (distance) C4'-P energy: -21.847
bonds (distance) P-C4' energy: -16.955
flat angles C4'-P-C4' energy: -26.262
flat angles P-C4'-P energy: -22.127
tors. eta vs tors. theta energy: -43.843
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 411
Temperature: 1.350000
Total energy: -479.818309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.818309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.098149 (E_RNA)
where:
Base-Base interactions energy: -357.608
where: short stacking energy: -129.141
Base-Backbone interact. energy: -0.015
local terms energy: -122.475735
where:
bonds (distance) C4'-P energy: -15.148
bonds (distance) P-C4' energy: -23.538
flat angles C4'-P-C4' energy: -27.758
flat angles P-C4'-P energy: -14.573
tors. eta vs tors. theta energy: -41.459
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 412
Temperature: 0.900000
Total energy: -563.372795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.372795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.542187 (E_RNA)
where:
Base-Base interactions energy: -402.445
where: short stacking energy: -158.837
Base-Backbone interact. energy: -0.213
local terms energy: -160.883864
where:
bonds (distance) C4'-P energy: -26.677
bonds (distance) P-C4' energy: -25.371
flat angles C4'-P-C4' energy: -32.865
flat angles P-C4'-P energy: -28.926
tors. eta vs tors. theta energy: -47.045
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 412
Temperature: 0.950000
Total energy: -558.558899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.558899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.626817 (E_RNA)
where:
Base-Base interactions energy: -398.229
where: short stacking energy: -159.551
Base-Backbone interact. energy: -0.020
local terms energy: -160.378131
where:
bonds (distance) C4'-P energy: -24.329
bonds (distance) P-C4' energy: -29.918
flat angles C4'-P-C4' energy: -30.639
flat angles P-C4'-P energy: -24.923
tors. eta vs tors. theta energy: -50.569
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 412
Temperature: 1.000000
Total energy: -552.740739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.740739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.796890 (E_RNA)
where:
Base-Base interactions energy: -402.551
where: short stacking energy: -162.074
Base-Backbone interact. energy: -0.065
local terms energy: -150.180918
where:
bonds (distance) C4'-P energy: -20.951
bonds (distance) P-C4' energy: -22.879
flat angles C4'-P-C4' energy: -34.644
flat angles P-C4'-P energy: -23.128
tors. eta vs tors. theta energy: -48.579
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 412
Temperature: 1.050000
Total energy: -551.528868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.528868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.707549 (E_RNA)
where:
Base-Base interactions energy: -397.936
where: short stacking energy: -158.157
Base-Backbone interact. energy: -0.165
local terms energy: -153.605656
where:
bonds (distance) C4'-P energy: -22.371
bonds (distance) P-C4' energy: -23.469
flat angles C4'-P-C4' energy: -33.225
flat angles P-C4'-P energy: -25.971
tors. eta vs tors. theta energy: -48.570
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 412
Temperature: 1.100000
Total energy: -529.829571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.829571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.038174 (E_RNA)
where:
Base-Base interactions energy: -390.327
where: short stacking energy: -154.981
Base-Backbone interact. energy: -0.003
local terms energy: -139.707798
where:
bonds (distance) C4'-P energy: -19.681
bonds (distance) P-C4' energy: -29.543
flat angles C4'-P-C4' energy: -23.493
flat angles P-C4'-P energy: -20.892
tors. eta vs tors. theta energy: -46.098
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 412
Temperature: 1.150000
Total energy: -533.148026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.148026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.461083 (E_RNA)
where:
Base-Base interactions energy: -377.768
where: short stacking energy: -145.167
Base-Backbone interact. energy: -0.015
local terms energy: -155.995159
where:
bonds (distance) C4'-P energy: -25.975
bonds (distance) P-C4' energy: -32.620
flat angles C4'-P-C4' energy: -30.173
flat angles P-C4'-P energy: -19.753
tors. eta vs tors. theta energy: -47.474
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 412
Temperature: 1.200000
Total energy: -526.627709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.627709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.808393 (E_RNA)
where:
Base-Base interactions energy: -371.130
where: short stacking energy: -144.438
Base-Backbone interact. energy: -0.004
local terms energy: -156.388808
where:
bonds (distance) C4'-P energy: -25.589
bonds (distance) P-C4' energy: -28.536
flat angles C4'-P-C4' energy: -30.777
flat angles P-C4'-P energy: -24.060
tors. eta vs tors. theta energy: -47.426
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 412
Temperature: 1.250000
Total energy: -507.044636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.044636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.432028 (E_RNA)
where:
Base-Base interactions energy: -364.043
where: short stacking energy: -141.150
Base-Backbone interact. energy: -0.003
local terms energy: -143.386439
where:
bonds (distance) C4'-P energy: -27.922
bonds (distance) P-C4' energy: -21.257
flat angles C4'-P-C4' energy: -28.862
flat angles P-C4'-P energy: -20.880
tors. eta vs tors. theta energy: -44.466
Dist. restrs. and SS energy: 0.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 412
Temperature: 1.300000
Total energy: -496.020575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.020575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.408338 (E_RNA)
where:
Base-Base interactions energy: -362.061
where: short stacking energy: -135.600
Base-Backbone interact. energy: -0.268
local terms energy: -134.079136
where:
bonds (distance) C4'-P energy: -19.415
bonds (distance) P-C4' energy: -20.109
flat angles C4'-P-C4' energy: -32.812
flat angles P-C4'-P energy: -19.120
tors. eta vs tors. theta energy: -42.622
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 412
Temperature: 1.350000
Total energy: -483.325910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.325910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.062114 (E_RNA)
where:
Base-Base interactions energy: -357.811
where: short stacking energy: -141.288
Base-Backbone interact. energy: 0.367
local terms energy: -126.618541
where:
bonds (distance) C4'-P energy: -16.710
bonds (distance) P-C4' energy: -19.672
flat angles C4'-P-C4' energy: -28.154
flat angles P-C4'-P energy: -18.814
tors. eta vs tors. theta energy: -43.268
Dist. restrs. and SS energy: 0.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 413
Temperature: 0.900000
Total energy: -568.147055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.147055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.245826 (E_RNA)
where:
Base-Base interactions energy: -397.404
where: short stacking energy: -160.655
Base-Backbone interact. energy: -0.004
local terms energy: -170.837788
where:
bonds (distance) C4'-P energy: -27.572
bonds (distance) P-C4' energy: -31.961
flat angles C4'-P-C4' energy: -31.827
flat angles P-C4'-P energy: -29.617
tors. eta vs tors. theta energy: -49.861
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 413
Temperature: 0.950000
Total energy: -553.483316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.483316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.826930 (E_RNA)
where:
Base-Base interactions energy: -388.658
where: short stacking energy: -153.784
Base-Backbone interact. energy: -0.002
local terms energy: -165.167009
where:
bonds (distance) C4'-P energy: -28.506
bonds (distance) P-C4' energy: -33.151
flat angles C4'-P-C4' energy: -35.078
flat angles P-C4'-P energy: -22.064
tors. eta vs tors. theta energy: -46.367
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 413
Temperature: 1.000000
Total energy: -561.003885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.003885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.304303 (E_RNA)
where:
Base-Base interactions energy: -396.344
where: short stacking energy: -155.137
Base-Backbone interact. energy: -0.004
local terms energy: -164.956585
where:
bonds (distance) C4'-P energy: -23.229
bonds (distance) P-C4' energy: -32.715
flat angles C4'-P-C4' energy: -35.925
flat angles P-C4'-P energy: -23.182
tors. eta vs tors. theta energy: -49.906
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 413
Temperature: 1.050000
Total energy: -541.041900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.041900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.295963 (E_RNA)
where:
Base-Base interactions energy: -389.677
where: short stacking energy: -152.830
Base-Backbone interact. energy: -0.002
local terms energy: -151.617090
where:
bonds (distance) C4'-P energy: -26.271
bonds (distance) P-C4' energy: -24.372
flat angles C4'-P-C4' energy: -32.427
flat angles P-C4'-P energy: -22.651
tors. eta vs tors. theta energy: -45.897
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 413
Temperature: 1.100000
Total energy: -524.887368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.887368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.532473 (E_RNA)
where:
Base-Base interactions energy: -373.209
where: short stacking energy: -146.948
Base-Backbone interact. energy: -0.018
local terms energy: -152.906166
where:
bonds (distance) C4'-P energy: -27.953
bonds (distance) P-C4' energy: -24.690
flat angles C4'-P-C4' energy: -27.221
flat angles P-C4'-P energy: -26.190
tors. eta vs tors. theta energy: -46.851
Dist. restrs. and SS energy: 0.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 413
Temperature: 1.150000
Total energy: -527.095869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.095869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.539840 (E_RNA)
where:
Base-Base interactions energy: -377.241
where: short stacking energy: -150.630
Base-Backbone interact. energy: -0.496
local terms energy: -149.803627
where:
bonds (distance) C4'-P energy: -28.137
bonds (distance) P-C4' energy: -23.741
flat angles C4'-P-C4' energy: -31.061
flat angles P-C4'-P energy: -18.404
tors. eta vs tors. theta energy: -48.460
Dist. restrs. and SS energy: 0.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 413
Temperature: 1.200000
Total energy: -520.118775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.118775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.007507 (E_RNA)
where:
Base-Base interactions energy: -369.756
where: short stacking energy: -146.753
Base-Backbone interact. energy: -0.124
local terms energy: -151.127111
where:
bonds (distance) C4'-P energy: -24.536
bonds (distance) P-C4' energy: -29.938
flat angles C4'-P-C4' energy: -28.396
flat angles P-C4'-P energy: -22.883
tors. eta vs tors. theta energy: -45.375
Dist. restrs. and SS energy: 0.889 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 413
Temperature: 1.250000
Total energy: -507.491829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.491829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.115242 (E_RNA)
where:
Base-Base interactions energy: -375.628
where: short stacking energy: -155.053
Base-Backbone interact. energy: -0.212
local terms energy: -132.275910
where:
bonds (distance) C4'-P energy: -13.611
bonds (distance) P-C4' energy: -23.524
flat angles C4'-P-C4' energy: -32.628
flat angles P-C4'-P energy: -16.310
tors. eta vs tors. theta energy: -46.204
Dist. restrs. and SS energy: 0.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 413
Temperature: 1.300000
Total energy: -493.704597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.704597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.252190 (E_RNA)
where:
Base-Base interactions energy: -356.088
where: short stacking energy: -138.945
Base-Backbone interact. energy: -0.029
local terms energy: -138.135218
where:
bonds (distance) C4'-P energy: -21.752
bonds (distance) P-C4' energy: -25.554
flat angles C4'-P-C4' energy: -26.121
flat angles P-C4'-P energy: -20.222
tors. eta vs tors. theta energy: -44.486
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: 10, replica: 10
=====================================
Write number: 413
Temperature: 1.350000
Total energy: -487.578105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.578105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.952608 (E_RNA)
where:
Base-Base interactions energy: -359.125
where: short stacking energy: -131.528
Base-Backbone interact. energy: -0.127
local terms energy: -128.701278
where:
bonds (distance) C4'-P energy: -23.703
bonds (distance) P-C4' energy: -21.392
flat angles C4'-P-C4' energy: -23.761
flat angles P-C4'-P energy: -16.908
tors. eta vs tors. theta energy: -42.937
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 414
Temperature: 0.900000
Total energy: -558.041845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.041845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.122309 (E_RNA)
where:
Base-Base interactions energy: -407.693
where: short stacking energy: -156.090
Base-Backbone interact. energy: -0.423
local terms energy: -150.006960
where:
bonds (distance) C4'-P energy: -24.083
bonds (distance) P-C4' energy: -27.534
flat angles C4'-P-C4' energy: -32.028
flat angles P-C4'-P energy: -19.102
tors. eta vs tors. theta energy: -47.260
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 414
Temperature: 0.950000
Total energy: -563.508245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.508245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.758688 (E_RNA)
where:
Base-Base interactions energy: -399.560
where: short stacking energy: -162.835
Base-Backbone interact. energy: -0.173
local terms energy: -164.025802
where:
bonds (distance) C4'-P energy: -26.553
bonds (distance) P-C4' energy: -32.244
flat angles C4'-P-C4' energy: -34.953
flat angles P-C4'-P energy: -19.674
tors. eta vs tors. theta energy: -50.601
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 414
Temperature: 1.000000
Total energy: -547.694990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.694990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.183777 (E_RNA)
where:
Base-Base interactions energy: -396.627
where: short stacking energy: -159.234
Base-Backbone interact. energy: -0.007
local terms energy: -151.549010
where:
bonds (distance) C4'-P energy: -24.770
bonds (distance) P-C4' energy: -27.165
flat angles C4'-P-C4' energy: -31.787
flat angles P-C4'-P energy: -21.259
tors. eta vs tors. theta energy: -46.567
Dist. restrs. and SS energy: 0.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 414
Temperature: 1.050000
Total energy: -538.783395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.783395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.991165 (E_RNA)
where:
Base-Base interactions energy: -378.900
where: short stacking energy: -147.677
Base-Backbone interact. energy: -0.007
local terms energy: -160.084224
where:
bonds (distance) C4'-P energy: -23.728
bonds (distance) P-C4' energy: -29.671
flat angles C4'-P-C4' energy: -32.922
flat angles P-C4'-P energy: -26.160
tors. eta vs tors. theta energy: -47.603
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 414
Temperature: 1.100000
Total energy: -543.501301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.501301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.678357 (E_RNA)
where:
Base-Base interactions energy: -385.370
where: short stacking energy: -149.137
Base-Backbone interact. energy: -0.006
local terms energy: -158.301915
where:
bonds (distance) C4'-P energy: -29.450
bonds (distance) P-C4' energy: -29.349
flat angles C4'-P-C4' energy: -25.630
flat angles P-C4'-P energy: -25.202
tors. eta vs tors. theta energy: -48.670
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 414
Temperature: 1.150000
Total energy: -513.504054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.504054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.634051 (E_RNA)
where:
Base-Base interactions energy: -380.964
where: short stacking energy: -145.650
Base-Backbone interact. energy: -0.042
local terms energy: -132.822576
where:
bonds (distance) C4'-P energy: -14.763
bonds (distance) P-C4' energy: -22.458
flat angles C4'-P-C4' energy: -24.893
flat angles P-C4'-P energy: -25.144
tors. eta vs tors. theta energy: -45.565
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 414
Temperature: 1.200000
Total energy: -521.339965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.339965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.629594 (E_RNA)
where:
Base-Base interactions energy: -377.750
where: short stacking energy: -144.888
Base-Backbone interact. energy: -0.005
local terms energy: -143.874215
where:
bonds (distance) C4'-P energy: -21.462
bonds (distance) P-C4' energy: -26.034
flat angles C4'-P-C4' energy: -27.172
flat angles P-C4'-P energy: -22.589
tors. eta vs tors. theta energy: -46.617
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 414
Temperature: 1.250000
Total energy: -505.596253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.596253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.982390 (E_RNA)
where:
Base-Base interactions energy: -361.687
where: short stacking energy: -136.836
Base-Backbone interact. energy: -0.006
local terms energy: -144.332660
where:
bonds (distance) C4'-P energy: -23.729
bonds (distance) P-C4' energy: -25.089
flat angles C4'-P-C4' energy: -31.415
flat angles P-C4'-P energy: -20.223
tors. eta vs tors. theta energy: -43.876
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 414
Temperature: 1.300000
Total energy: -504.896186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.896186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.534061 (E_RNA)
where:
Base-Base interactions energy: -373.818
where: short stacking energy: -146.053
Base-Backbone interact. energy: -0.009
local terms energy: -131.706375
where:
bonds (distance) C4'-P energy: -25.365
bonds (distance) P-C4' energy: -21.507
flat angles C4'-P-C4' energy: -23.676
flat angles P-C4'-P energy: -18.016
tors. eta vs tors. theta energy: -43.142
Dist. restrs. and SS energy: 0.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 414
Temperature: 1.350000
Total energy: -479.621845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.621845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.999606 (E_RNA)
where:
Base-Base interactions energy: -358.421
where: short stacking energy: -135.821
Base-Backbone interact. energy: -0.251
local terms energy: -121.326899
where:
bonds (distance) C4'-P energy: -22.269
bonds (distance) P-C4' energy: -14.866
flat angles C4'-P-C4' energy: -22.268
flat angles P-C4'-P energy: -19.250
tors. eta vs tors. theta energy: -42.675
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 415
Temperature: 0.900000
Total energy: -565.392167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.392167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.642334 (E_RNA)
where:
Base-Base interactions energy: -400.482
where: short stacking energy: -157.625
Base-Backbone interact. energy: -0.001
local terms energy: -165.159566
where:
bonds (distance) C4'-P energy: -25.486
bonds (distance) P-C4' energy: -31.132
flat angles C4'-P-C4' energy: -32.620
flat angles P-C4'-P energy: -25.336
tors. eta vs tors. theta energy: -50.586
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 415
Temperature: 0.950000
Total energy: -552.458021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.458021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.460644 (E_RNA)
where:
Base-Base interactions energy: -393.068
where: short stacking energy: -157.024
Base-Backbone interact. energy: -0.019
local terms energy: -161.187356
where:
bonds (distance) C4'-P energy: -27.112
bonds (distance) P-C4' energy: -24.968
flat angles C4'-P-C4' energy: -34.617
flat angles P-C4'-P energy: -24.245
tors. eta vs tors. theta energy: -50.245
Dist. restrs. and SS energy: 0.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.814 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 415
Temperature: 1.000000
Total energy: -547.816879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.816879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.961525 (E_RNA)
where:
Base-Base interactions energy: -398.245
where: short stacking energy: -157.495
Base-Backbone interact. energy: -0.003
local terms energy: -149.713557
where:
bonds (distance) C4'-P energy: -20.235
bonds (distance) P-C4' energy: -26.137
flat angles C4'-P-C4' energy: -32.675
flat angles P-C4'-P energy: -25.593
tors. eta vs tors. theta energy: -45.074
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 415
Temperature: 1.050000
Total energy: -546.773028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.773028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.065965 (E_RNA)
where:
Base-Base interactions energy: -389.910
where: short stacking energy: -155.500
Base-Backbone interact. energy: -0.009
local terms energy: -157.146669
where:
bonds (distance) C4'-P energy: -22.700
bonds (distance) P-C4' energy: -28.332
flat angles C4'-P-C4' energy: -33.128
flat angles P-C4'-P energy: -25.789
tors. eta vs tors. theta energy: -47.197
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 415
Temperature: 1.100000
Total energy: -530.611311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.611311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.862808 (E_RNA)
where:
Base-Base interactions energy: -391.349
where: short stacking energy: -148.306
Base-Backbone interact. energy: -0.059
local terms energy: -139.454677
where:
bonds (distance) C4'-P energy: -29.568
bonds (distance) P-C4' energy: -19.611
flat angles C4'-P-C4' energy: -31.726
flat angles P-C4'-P energy: -12.385
tors. eta vs tors. theta energy: -46.165
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 415
Temperature: 1.150000
Total energy: -531.588913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.588913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.681959 (E_RNA)
where:
Base-Base interactions energy: -384.519
where: short stacking energy: -155.726
Base-Backbone interact. energy: -0.002
local terms energy: -147.160222
where:
bonds (distance) C4'-P energy: -21.552
bonds (distance) P-C4' energy: -23.665
flat angles C4'-P-C4' energy: -30.930
flat angles P-C4'-P energy: -20.937
tors. eta vs tors. theta energy: -50.077
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: 7, replica: 7
=====================================
Write number: 415
Temperature: 1.200000
Total energy: -504.003130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.003130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.396967 (E_RNA)
where:
Base-Base interactions energy: -359.859
where: short stacking energy: -143.458
Base-Backbone interact. energy: -0.177
local terms energy: -144.360775
where:
bonds (distance) C4'-P energy: -26.051
bonds (distance) P-C4' energy: -23.655
flat angles C4'-P-C4' energy: -28.519
flat angles P-C4'-P energy: -21.908
tors. eta vs tors. theta energy: -44.227
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 415
Temperature: 1.250000
Total energy: -500.239851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.239851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.658950 (E_RNA)
where:
Base-Base interactions energy: -358.911
where: short stacking energy: -138.434
Base-Backbone interact. energy: -0.258
local terms energy: -141.490276
where:
bonds (distance) C4'-P energy: -16.651
bonds (distance) P-C4' energy: -31.453
flat angles C4'-P-C4' energy: -28.213
flat angles P-C4'-P energy: -18.613
tors. eta vs tors. theta energy: -46.560
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 415
Temperature: 1.300000
Total energy: -510.443473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.443473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.732335 (E_RNA)
where:
Base-Base interactions energy: -370.800
where: short stacking energy: -142.322
Base-Backbone interact. energy: -0.001
local terms energy: -139.930722
where:
bonds (distance) C4'-P energy: -21.516
bonds (distance) P-C4' energy: -19.359
flat angles C4'-P-C4' energy: -30.167
flat angles P-C4'-P energy: -22.756
tors. eta vs tors. theta energy: -46.132
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 415
Temperature: 1.350000
Total energy: -482.515912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.515912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.329534 (E_RNA)
where:
Base-Base interactions energy: -354.795
where: short stacking energy: -137.446
Base-Backbone interact. energy: -0.022
local terms energy: -128.512245
where:
bonds (distance) C4'-P energy: -28.176
bonds (distance) P-C4' energy: -19.518
flat angles C4'-P-C4' energy: -21.055
flat angles P-C4'-P energy: -16.686
tors. eta vs tors. theta energy: -43.077
Dist. restrs. and SS energy: 0.814 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 416
Temperature: 0.900000
Total energy: -563.716016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.716016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.767413 (E_RNA)
where:
Base-Base interactions energy: -413.654
where: short stacking energy: -161.811
Base-Backbone interact. energy: -0.002
local terms energy: -150.920191
where:
bonds (distance) C4'-P energy: -25.943
bonds (distance) P-C4' energy: -22.405
flat angles C4'-P-C4' energy: -33.543
flat angles P-C4'-P energy: -21.534
tors. eta vs tors. theta energy: -47.496
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.808 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 416
Temperature: 0.950000
Total energy: -560.919040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.919040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.336616 (E_RNA)
where:
Base-Base interactions energy: -398.922
where: short stacking energy: -161.863
Base-Backbone interact. energy: -0.020
local terms energy: -162.394203
where:
bonds (distance) C4'-P energy: -29.899
bonds (distance) P-C4' energy: -24.331
flat angles C4'-P-C4' energy: -31.403
flat angles P-C4'-P energy: -26.840
tors. eta vs tors. theta energy: -49.922
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 416
Temperature: 1.000000
Total energy: -544.552411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.552411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.733383 (E_RNA)
where:
Base-Base interactions energy: -395.422
where: short stacking energy: -160.631
Base-Backbone interact. energy: -0.022
local terms energy: -149.289820
where:
bonds (distance) C4'-P energy: -27.513
bonds (distance) P-C4' energy: -23.881
flat angles C4'-P-C4' energy: -32.330
flat angles P-C4'-P energy: -22.673
tors. eta vs tors. theta energy: -42.892
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 416
Temperature: 1.050000
Total energy: -543.136072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.136072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.340276 (E_RNA)
where:
Base-Base interactions energy: -392.495
where: short stacking energy: -150.877
Base-Backbone interact. energy: -0.000
local terms energy: -150.845074
where:
bonds (distance) C4'-P energy: -28.047
bonds (distance) P-C4' energy: -26.062
flat angles C4'-P-C4' energy: -29.103
flat angles P-C4'-P energy: -19.085
tors. eta vs tors. theta energy: -48.548
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 416
Temperature: 1.100000
Total energy: -540.796590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.796590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.267017 (E_RNA)
where:
Base-Base interactions energy: -381.753
where: short stacking energy: -146.121
Base-Backbone interact. energy: -0.002
local terms energy: -159.608129
where:
bonds (distance) C4'-P energy: -31.872
bonds (distance) P-C4' energy: -31.477
flat angles C4'-P-C4' energy: -24.423
flat angles P-C4'-P energy: -27.544
tors. eta vs tors. theta energy: -44.292
Dist. restrs. and SS energy: 0.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 416
Temperature: 1.150000
Total energy: -513.786441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.786441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.172843 (E_RNA)
where:
Base-Base interactions energy: -374.279
where: short stacking energy: -143.895
Base-Backbone interact. energy: -0.385
local terms energy: -140.281287
where:
bonds (distance) C4'-P energy: -20.420
bonds (distance) P-C4' energy: -26.327
flat angles C4'-P-C4' energy: -26.361
flat angles P-C4'-P energy: -21.293
tors. eta vs tors. theta energy: -45.881
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.772 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 416
Temperature: 1.200000
Total energy: -519.315597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.315597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.190650 (E_RNA)
where:
Base-Base interactions energy: -366.933
where: short stacking energy: -142.982
Base-Backbone interact. energy: -0.018
local terms energy: -153.239387
where:
bonds (distance) C4'-P energy: -22.811
bonds (distance) P-C4' energy: -33.574
flat angles C4'-P-C4' energy: -32.706
flat angles P-C4'-P energy: -17.656
tors. eta vs tors. theta energy: -46.493
Dist. restrs. and SS energy: 0.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 416
Temperature: 1.250000
Total energy: -494.540216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.540216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.109139 (E_RNA)
where:
Base-Base interactions energy: -358.009
where: short stacking energy: -137.257
Base-Backbone interact. energy: -0.064
local terms energy: -137.529815
where:
bonds (distance) C4'-P energy: -25.675
bonds (distance) P-C4' energy: -28.183
flat angles C4'-P-C4' energy: -22.979
flat angles P-C4'-P energy: -18.593
tors. eta vs tors. theta energy: -42.099
Dist. restrs. and SS energy: 0.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 416
Temperature: 1.300000
Total energy: -484.360005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.360005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.978342 (E_RNA)
where:
Base-Base interactions energy: -355.272
where: short stacking energy: -143.265
Base-Backbone interact. energy: -0.097
local terms energy: -129.609015
where:
bonds (distance) C4'-P energy: -19.730
bonds (distance) P-C4' energy: -21.541
flat angles C4'-P-C4' energy: -27.161
flat angles P-C4'-P energy: -15.153
tors. eta vs tors. theta energy: -46.024
Dist. restrs. and SS energy: 0.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 416
Temperature: 1.350000
Total energy: -486.626214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.626214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.091166 (E_RNA)
where:
Base-Base interactions energy: -353.273
where: short stacking energy: -137.579
Base-Backbone interact. energy: -0.002
local terms energy: -133.816132
where:
bonds (distance) C4'-P energy: -15.055
bonds (distance) P-C4' energy: -25.981
flat angles C4'-P-C4' energy: -25.711
flat angles P-C4'-P energy: -19.927
tors. eta vs tors. theta energy: -47.143
Dist. restrs. and SS energy: 0.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 417
Temperature: 0.900000
Total energy: -554.792638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.792638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.356175 (E_RNA)
where:
Base-Base interactions energy: -388.663
where: short stacking energy: -151.606
Base-Backbone interact. energy: -0.082
local terms energy: -166.611717
where:
bonds (distance) C4'-P energy: -29.445
bonds (distance) P-C4' energy: -32.296
flat angles C4'-P-C4' energy: -32.513
flat angles P-C4'-P energy: -26.475
tors. eta vs tors. theta energy: -45.883
Dist. restrs. and SS energy: 0.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 417
Temperature: 0.950000
Total energy: -557.515746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.515746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.670397 (E_RNA)
where:
Base-Base interactions energy: -393.803
where: short stacking energy: -159.563
Base-Backbone interact. energy: -0.009
local terms energy: -163.858636
where:
bonds (distance) C4'-P energy: -30.326
bonds (distance) P-C4' energy: -27.442
flat angles C4'-P-C4' energy: -30.885
flat angles P-C4'-P energy: -24.308
tors. eta vs tors. theta energy: -50.899
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 417
Temperature: 1.000000
Total energy: -542.674126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.674126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.988486 (E_RNA)
where:
Base-Base interactions energy: -387.604
where: short stacking energy: -155.775
Base-Backbone interact. energy: -0.237
local terms energy: -156.220400
where:
bonds (distance) C4'-P energy: -25.142
bonds (distance) P-C4' energy: -28.268
flat angles C4'-P-C4' energy: -30.474
flat angles P-C4'-P energy: -24.163
tors. eta vs tors. theta energy: -48.174
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.073 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 417
Temperature: 1.050000
Total energy: -542.718460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.718460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.436737 (E_RNA)
where:
Base-Base interactions energy: -388.673
where: short stacking energy: -154.596
Base-Backbone interact. energy: -0.002
local terms energy: -154.761446
where:
bonds (distance) C4'-P energy: -27.192
bonds (distance) P-C4' energy: -26.689
flat angles C4'-P-C4' energy: -29.782
flat angles P-C4'-P energy: -22.542
tors. eta vs tors. theta energy: -48.556
Dist. restrs. and SS energy: 0.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 417
Temperature: 1.100000
Total energy: -532.269512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.269512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.543528 (E_RNA)
where:
Base-Base interactions energy: -388.823
where: short stacking energy: -152.109
Base-Backbone interact. energy: -0.045
local terms energy: -143.675658
where:
bonds (distance) C4'-P energy: -19.960
bonds (distance) P-C4' energy: -26.926
flat angles C4'-P-C4' energy: -29.926
flat angles P-C4'-P energy: -19.762
tors. eta vs tors. theta energy: -47.102
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 417
Temperature: 1.150000
Total energy: -522.852710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.852710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.117099 (E_RNA)
where:
Base-Base interactions energy: -373.397
where: short stacking energy: -145.572
Base-Backbone interact. energy: -0.003
local terms energy: -149.717534
where:
bonds (distance) C4'-P energy: -22.719
bonds (distance) P-C4' energy: -29.875
flat angles C4'-P-C4' energy: -29.140
flat angles P-C4'-P energy: -22.005
tors. eta vs tors. theta energy: -45.980
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 417
Temperature: 1.200000
Total energy: -528.090574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.090574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.758919 (E_RNA)
where:
Base-Base interactions energy: -369.605
where: short stacking energy: -143.284
Base-Backbone interact. energy: -0.103
local terms energy: -159.050130
where:
bonds (distance) C4'-P energy: -22.800
bonds (distance) P-C4' energy: -30.078
flat angles C4'-P-C4' energy: -31.612
flat angles P-C4'-P energy: -23.688
tors. eta vs tors. theta energy: -50.872
Dist. restrs. and SS energy: 0.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 417
Temperature: 1.250000
Total energy: -516.327086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.327086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.993468 (E_RNA)
where:
Base-Base interactions energy: -376.349
where: short stacking energy: -144.843
Base-Backbone interact. energy: -0.002
local terms energy: -140.642379
where:
bonds (distance) C4'-P energy: -20.421
bonds (distance) P-C4' energy: -25.527
flat angles C4'-P-C4' energy: -29.538
flat angles P-C4'-P energy: -20.571
tors. eta vs tors. theta energy: -44.585
Dist. restrs. and SS energy: 0.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 417
Temperature: 1.300000
Total energy: -485.409387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.409387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.069228 (E_RNA)
where:
Base-Base interactions energy: -354.383
where: short stacking energy: -136.694
Base-Backbone interact. energy: -0.002
local terms energy: -132.508999
where:
bonds (distance) C4'-P energy: -23.149
bonds (distance) P-C4' energy: -21.638
flat angles C4'-P-C4' energy: -22.282
flat angles P-C4'-P energy: -21.442
tors. eta vs tors. theta energy: -43.998
Dist. restrs. and SS energy: 0.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.825 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 417
Temperature: 1.350000
Total energy: -483.731639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.731639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.532112 (E_RNA)
where:
Base-Base interactions energy: -348.965
where: short stacking energy: -136.155
Base-Backbone interact. energy: -0.003
local terms energy: -135.876936
where:
bonds (distance) C4'-P energy: -21.805
bonds (distance) P-C4' energy: -20.731
flat angles C4'-P-C4' energy: -31.875
flat angles P-C4'-P energy: -18.467
tors. eta vs tors. theta energy: -42.999
Dist. restrs. and SS energy: 0.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 418
Temperature: 0.900000
Total energy: -559.344178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.344178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.389379 (E_RNA)
where:
Base-Base interactions energy: -399.368
where: short stacking energy: -157.959
Base-Backbone interact. energy: -0.141
local terms energy: -159.880637
where:
bonds (distance) C4'-P energy: -24.205
bonds (distance) P-C4' energy: -31.526
flat angles C4'-P-C4' energy: -30.638
flat angles P-C4'-P energy: -23.047
tors. eta vs tors. theta energy: -50.465
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 418
Temperature: 0.950000
Total energy: -553.406176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.406176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.593023 (E_RNA)
where:
Base-Base interactions energy: -393.650
where: short stacking energy: -156.866
Base-Backbone interact. energy: -0.004
local terms energy: -159.938599
where:
bonds (distance) C4'-P energy: -28.287
bonds (distance) P-C4' energy: -29.272
flat angles C4'-P-C4' energy: -33.004
flat angles P-C4'-P energy: -21.652
tors. eta vs tors. theta energy: -47.724
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 418
Temperature: 1.000000
Total energy: -547.589608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.589608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.140997 (E_RNA)
where:
Base-Base interactions energy: -392.850
where: short stacking energy: -152.442
Base-Backbone interact. energy: -0.001
local terms energy: -155.289975
where:
bonds (distance) C4'-P energy: -26.500
bonds (distance) P-C4' energy: -26.084
flat angles C4'-P-C4' energy: -30.655
flat angles P-C4'-P energy: -25.447
tors. eta vs tors. theta energy: -46.604
Dist. restrs. and SS energy: 0.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 418
Temperature: 1.050000
Total energy: -541.378186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.378186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.187001 (E_RNA)
where:
Base-Base interactions energy: -389.576
where: short stacking energy: -156.114
Base-Backbone interact. energy: -0.605
local terms energy: -152.033803
where:
bonds (distance) C4'-P energy: -27.157
bonds (distance) P-C4' energy: -24.182
flat angles C4'-P-C4' energy: -30.846
flat angles P-C4'-P energy: -23.272
tors. eta vs tors. theta energy: -46.578
Dist. restrs. and SS energy: 0.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 418
Temperature: 1.100000
Total energy: -532.538520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.538520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.958087 (E_RNA)
where:
Base-Base interactions energy: -380.698
where: short stacking energy: -152.830
Base-Backbone interact. energy: -0.586
local terms energy: -151.674256
where:
bonds (distance) C4'-P energy: -22.679
bonds (distance) P-C4' energy: -22.897
flat angles C4'-P-C4' energy: -35.251
flat angles P-C4'-P energy: -25.239
tors. eta vs tors. theta energy: -45.607
Dist. restrs. and SS energy: 0.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 418
Temperature: 1.150000
Total energy: -523.567170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.567170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.780467 (E_RNA)
where:
Base-Base interactions energy: -371.602
where: short stacking energy: -142.049
Base-Backbone interact. energy: -0.002
local terms energy: -152.176160
where:
bonds (distance) C4'-P energy: -24.818
bonds (distance) P-C4' energy: -27.395
flat angles C4'-P-C4' energy: -30.058
flat angles P-C4'-P energy: -24.441
tors. eta vs tors. theta energy: -45.465
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 418
Temperature: 1.200000
Total energy: -522.338390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.338390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.829766 (E_RNA)
where:
Base-Base interactions energy: -374.371
where: short stacking energy: -148.230
Base-Backbone interact. energy: -0.041
local terms energy: -149.204819
where:
bonds (distance) C4'-P energy: -27.078
bonds (distance) P-C4' energy: -28.304
flat angles C4'-P-C4' energy: -30.056
flat angles P-C4'-P energy: -19.123
tors. eta vs tors. theta energy: -44.644
Dist. restrs. and SS energy: 0.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.787 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 418
Temperature: 1.250000
Total energy: -517.188990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.188990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.602887 (E_RNA)
where:
Base-Base interactions energy: -371.315
where: short stacking energy: -147.330
Base-Backbone interact. energy: -0.090
local terms energy: -147.401169
where:
bonds (distance) C4'-P energy: -25.787
bonds (distance) P-C4' energy: -26.716
flat angles C4'-P-C4' energy: -30.153
flat angles P-C4'-P energy: -21.756
tors. eta vs tors. theta energy: -42.989
Dist. restrs. and SS energy: 0.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.203 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 418
Temperature: 1.300000
Total energy: -501.977354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.977354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.334725 (E_RNA)
where:
Base-Base interactions energy: -364.716
where: short stacking energy: -136.999
Base-Backbone interact. energy: -0.018
local terms energy: -137.600564
where:
bonds (distance) C4'-P energy: -17.499
bonds (distance) P-C4' energy: -26.793
flat angles C4'-P-C4' energy: -28.463
flat angles P-C4'-P energy: -18.923
tors. eta vs tors. theta energy: -45.922
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 418
Temperature: 1.350000
Total energy: -500.332788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.332788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.283855 (E_RNA)
where:
Base-Base interactions energy: -371.749
where: short stacking energy: -139.761
Base-Backbone interact. energy: -0.014
local terms energy: -129.521346
where:
bonds (distance) C4'-P energy: -26.355
bonds (distance) P-C4' energy: -17.416
flat angles C4'-P-C4' energy: -27.850
flat angles P-C4'-P energy: -14.930
tors. eta vs tors. theta energy: -42.971
Dist. restrs. and SS energy: 0.951 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 419
Temperature: 0.900000
Total energy: -556.355852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.355852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.530837 (E_RNA)
where:
Base-Base interactions energy: -406.443
where: short stacking energy: -163.069
Base-Backbone interact. energy: -0.001
local terms energy: -150.087128
where:
bonds (distance) C4'-P energy: -20.021
bonds (distance) P-C4' energy: -24.123
flat angles C4'-P-C4' energy: -31.799
flat angles P-C4'-P energy: -23.806
tors. eta vs tors. theta energy: -50.339
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 419
Temperature: 0.950000
Total energy: -562.550632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.550632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.779628 (E_RNA)
where:
Base-Base interactions energy: -398.460
where: short stacking energy: -163.838
Base-Backbone interact. energy: -0.619
local terms energy: -163.700938
where:
bonds (distance) C4'-P energy: -32.184
bonds (distance) P-C4' energy: -22.962
flat angles C4'-P-C4' energy: -33.475
flat angles P-C4'-P energy: -23.439
tors. eta vs tors. theta energy: -51.641
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 419
Temperature: 1.000000
Total energy: -538.967573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.967573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.516088 (E_RNA)
where:
Base-Base interactions energy: -383.901
where: short stacking energy: -153.264
Base-Backbone interact. energy: -0.001
local terms energy: -155.614742
where:
bonds (distance) C4'-P energy: -25.246
bonds (distance) P-C4' energy: -30.149
flat angles C4'-P-C4' energy: -33.419
flat angles P-C4'-P energy: -22.191
tors. eta vs tors. theta energy: -44.610
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: 4, replica: 3
=====================================
Write number: 419
Temperature: 1.050000
Total energy: -531.488254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.488254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.905148 (E_RNA)
where:
Base-Base interactions energy: -381.642
where: short stacking energy: -147.178
Base-Backbone interact. energy: -0.011
local terms energy: -150.251857
where:
bonds (distance) C4'-P energy: -27.294
bonds (distance) P-C4' energy: -25.128
flat angles C4'-P-C4' energy: -28.605
flat angles P-C4'-P energy: -24.071
tors. eta vs tors. theta energy: -45.153
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 419
Temperature: 1.100000
Total energy: -550.057852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.057852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.198204 (E_RNA)
where:
Base-Base interactions energy: -399.044
where: short stacking energy: -153.617
Base-Backbone interact. energy: -0.011
local terms energy: -151.142813
where:
bonds (distance) C4'-P energy: -25.077
bonds (distance) P-C4' energy: -26.100
flat angles C4'-P-C4' energy: -27.668
flat angles P-C4'-P energy: -22.769
tors. eta vs tors. theta energy: -49.529
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 419
Temperature: 1.150000
Total energy: -521.631114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.631114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.964809 (E_RNA)
where:
Base-Base interactions energy: -370.881
where: short stacking energy: -150.250
Base-Backbone interact. energy: -0.041
local terms energy: -151.042771
where:
bonds (distance) C4'-P energy: -25.319
bonds (distance) P-C4' energy: -21.552
flat angles C4'-P-C4' energy: -31.187
flat angles P-C4'-P energy: -25.739
tors. eta vs tors. theta energy: -47.247
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 419
Temperature: 1.200000
Total energy: -497.952249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.952249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.227030 (E_RNA)
where:
Base-Base interactions energy: -379.880
where: short stacking energy: -148.047
Base-Backbone interact. energy: -0.010
local terms energy: -118.337243
where:
bonds (distance) C4'-P energy: -14.217
bonds (distance) P-C4' energy: -18.848
flat angles C4'-P-C4' energy: -25.127
flat angles P-C4'-P energy: -17.351
tors. eta vs tors. theta energy: -42.795
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: 4
=====================================
Write number: 419
Temperature: 1.250000
Total energy: -513.826110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.826110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.749674 (E_RNA)
where:
Base-Base interactions energy: -366.376
where: short stacking energy: -146.836
Base-Backbone interact. energy: -0.074
local terms energy: -148.300241
where:
bonds (distance) C4'-P energy: -27.051
bonds (distance) P-C4' energy: -28.992
flat angles C4'-P-C4' energy: -31.361
flat angles P-C4'-P energy: -17.414
tors. eta vs tors. theta energy: -43.482
Dist. restrs. and SS energy: 0.924 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 419
Temperature: 1.300000
Total energy: -503.234055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.234055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.512199 (E_RNA)
where:
Base-Base interactions energy: -359.601
where: short stacking energy: -138.364
Base-Backbone interact. energy: -0.159
local terms energy: -143.815256
where:
bonds (distance) C4'-P energy: -24.330
bonds (distance) P-C4' energy: -22.837
flat angles C4'-P-C4' energy: -30.846
flat angles P-C4'-P energy: -19.497
tors. eta vs tors. theta energy: -46.306
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 419
Temperature: 1.350000
Total energy: -511.469958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.469958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.004954 (E_RNA)
where:
Base-Base interactions energy: -366.286
where: short stacking energy: -142.063
Base-Backbone interact. energy: -0.600
local terms energy: -145.119002
where:
bonds (distance) C4'-P energy: -25.644
bonds (distance) P-C4' energy: -26.449
flat angles C4'-P-C4' energy: -27.820
flat angles P-C4'-P energy: -16.634
tors. eta vs tors. theta energy: -48.572
Dist. restrs. and SS energy: 0.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 420
Temperature: 0.900000
Total energy: -567.473206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.473206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.817549 (E_RNA)
where:
Base-Base interactions energy: -406.814
where: short stacking energy: -163.232
Base-Backbone interact. energy: -0.013
local terms energy: -160.991318
where:
bonds (distance) C4'-P energy: -28.054
bonds (distance) P-C4' energy: -24.531
flat angles C4'-P-C4' energy: -30.996
flat angles P-C4'-P energy: -25.129
tors. eta vs tors. theta energy: -52.282
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 420
Temperature: 0.950000
Total energy: -561.447912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.447912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.591617 (E_RNA)
where:
Base-Base interactions energy: -406.460
where: short stacking energy: -160.238
Base-Backbone interact. energy: -0.001
local terms energy: -155.130169
where:
bonds (distance) C4'-P energy: -21.656
bonds (distance) P-C4' energy: -25.919
flat angles C4'-P-C4' energy: -32.270
flat angles P-C4'-P energy: -23.785
tors. eta vs tors. theta energy: -51.500
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 420
Temperature: 1.000000
Total energy: -551.471407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.471407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.630207 (E_RNA)
where:
Base-Base interactions energy: -386.793
where: short stacking energy: -150.707
Base-Backbone interact. energy: -0.314
local terms energy: -164.523306
where:
bonds (distance) C4'-P energy: -25.000
bonds (distance) P-C4' energy: -32.143
flat angles C4'-P-C4' energy: -33.541
flat angles P-C4'-P energy: -23.742
tors. eta vs tors. theta energy: -50.097
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 420
Temperature: 1.050000
Total energy: -540.704000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.704000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.109353 (E_RNA)
where:
Base-Base interactions energy: -380.764
where: short stacking energy: -145.586
Base-Backbone interact. energy: -0.004
local terms energy: -160.341014
where:
bonds (distance) C4'-P energy: -24.286
bonds (distance) P-C4' energy: -27.877
flat angles C4'-P-C4' energy: -34.993
flat angles P-C4'-P energy: -25.576
tors. eta vs tors. theta energy: -47.609
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 420
Temperature: 1.100000
Total energy: -532.128799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.128799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.275549 (E_RNA)
where:
Base-Base interactions energy: -391.269
where: short stacking energy: -150.731
Base-Backbone interact. energy: -0.602
local terms energy: -140.404387
where:
bonds (distance) C4'-P energy: -25.025
bonds (distance) P-C4' energy: -26.500
flat angles C4'-P-C4' energy: -24.657
flat angles P-C4'-P energy: -17.551
tors. eta vs tors. theta energy: -46.671
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 420
Temperature: 1.150000
Total energy: -526.295071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.295071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.165519 (E_RNA)
where:
Base-Base interactions energy: -367.994
where: short stacking energy: -145.169
Base-Backbone interact. energy: -0.000
local terms energy: -159.171362
where:
bonds (distance) C4'-P energy: -29.128
bonds (distance) P-C4' energy: -25.125
flat angles C4'-P-C4' energy: -33.613
flat angles P-C4'-P energy: -24.397
tors. eta vs tors. theta energy: -46.909
Dist. restrs. and SS energy: 0.870 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 420
Temperature: 1.200000
Total energy: -515.056325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.056325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.872226 (E_RNA)
where:
Base-Base interactions energy: -372.770
where: short stacking energy: -150.239
Base-Backbone interact. energy: -0.286
local terms energy: -142.816380
where:
bonds (distance) C4'-P energy: -24.075
bonds (distance) P-C4' energy: -20.972
flat angles C4'-P-C4' energy: -31.549
flat angles P-C4'-P energy: -20.176
tors. eta vs tors. theta energy: -46.045
Dist. restrs. and SS energy: 0.816 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 420
Temperature: 1.250000
Total energy: -510.980097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.980097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.291115 (E_RNA)
where:
Base-Base interactions energy: -371.641
where: short stacking energy: -150.183
Base-Backbone interact. energy: -0.001
local terms energy: -140.441824
where:
bonds (distance) C4'-P energy: -22.098
bonds (distance) P-C4' energy: -18.607
flat angles C4'-P-C4' energy: -30.766
flat angles P-C4'-P energy: -21.339
tors. eta vs tors. theta energy: -47.632
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.792 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 420
Temperature: 1.300000
Total energy: -501.401968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.401968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.252841 (E_RNA)
where:
Base-Base interactions energy: -359.000
where: short stacking energy: -145.443
Base-Backbone interact. energy: -0.035
local terms energy: -143.218270
where:
bonds (distance) C4'-P energy: -24.524
bonds (distance) P-C4' energy: -25.172
flat angles C4'-P-C4' energy: -33.625
flat angles P-C4'-P energy: -13.985
tors. eta vs tors. theta energy: -45.912
Dist. restrs. and SS energy: 0.851 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 420
Temperature: 1.350000
Total energy: -494.102284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.102284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.659294 (E_RNA)
where:
Base-Base interactions energy: -355.974
where: short stacking energy: -136.443
Base-Backbone interact. energy: -0.004
local terms energy: -139.155922
where:
bonds (distance) C4'-P energy: -25.290
bonds (distance) P-C4' energy: -22.080
flat angles C4'-P-C4' energy: -26.756
flat angles P-C4'-P energy: -18.835
tors. eta vs tors. theta energy: -46.195
Dist. restrs. and SS energy: 0.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 421
Temperature: 0.900000
Total energy: -562.563047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.563047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.666419 (E_RNA)
where:
Base-Base interactions energy: -402.835
where: short stacking energy: -162.596
Base-Backbone interact. energy: -0.003
local terms energy: -159.828477
where:
bonds (distance) C4'-P energy: -27.018
bonds (distance) P-C4' energy: -26.335
flat angles C4'-P-C4' energy: -31.346
flat angles P-C4'-P energy: -25.187
tors. eta vs tors. theta energy: -49.943
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 421
Temperature: 0.950000
Total energy: -554.018966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.018966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.506924 (E_RNA)
where:
Base-Base interactions energy: -390.414
where: short stacking energy: -154.348
Base-Backbone interact. energy: -0.044
local terms energy: -164.049516
where:
bonds (distance) C4'-P energy: -31.198
bonds (distance) P-C4' energy: -29.494
flat angles C4'-P-C4' energy: -33.021
flat angles P-C4'-P energy: -19.997
tors. eta vs tors. theta energy: -50.340
Dist. restrs. and SS energy: 0.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 421
Temperature: 1.000000
Total energy: -544.241980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.241980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.306042 (E_RNA)
where:
Base-Base interactions energy: -387.205
where: short stacking energy: -153.998
Base-Backbone interact. energy: -0.004
local terms energy: -157.096752
where:
bonds (distance) C4'-P energy: -29.704
bonds (distance) P-C4' energy: -30.593
flat angles C4'-P-C4' energy: -29.368
flat angles P-C4'-P energy: -19.748
tors. eta vs tors. theta energy: -47.683
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 421
Temperature: 1.050000
Total energy: -544.816101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.816101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.960157 (E_RNA)
where:
Base-Base interactions energy: -390.195
where: short stacking energy: -156.727
Base-Backbone interact. energy: -0.172
local terms energy: -154.593277
where:
bonds (distance) C4'-P energy: -26.922
bonds (distance) P-C4' energy: -26.708
flat angles C4'-P-C4' energy: -32.328
flat angles P-C4'-P energy: -22.008
tors. eta vs tors. theta energy: -46.627
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 421
Temperature: 1.100000
Total energy: -545.696245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.696245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.192917 (E_RNA)
where:
Base-Base interactions energy: -391.980
where: short stacking energy: -158.932
Base-Backbone interact. energy: -0.001
local terms energy: -154.921002
where:
bonds (distance) C4'-P energy: -19.120
bonds (distance) P-C4' energy: -28.458
flat angles C4'-P-C4' energy: -33.287
flat angles P-C4'-P energy: -26.171
tors. eta vs tors. theta energy: -47.885
Dist. restrs. and SS energy: 0.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.710 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 421
Temperature: 1.150000
Total energy: -529.294437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.294437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.578070 (E_RNA)
where:
Base-Base interactions energy: -380.727
where: short stacking energy: -145.572
Base-Backbone interact. energy: 0.603
local terms energy: -149.471075
where:
bonds (distance) C4'-P energy: -25.251
bonds (distance) P-C4' energy: -27.258
flat angles C4'-P-C4' energy: -31.147
flat angles P-C4'-P energy: -21.142
tors. eta vs tors. theta energy: -44.674
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 421
Temperature: 1.200000
Total energy: -523.665787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.665787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.819943 (E_RNA)
where:
Base-Base interactions energy: -373.679
where: short stacking energy: -144.970
Base-Backbone interact. energy: -0.101
local terms energy: -150.039735
where:
bonds (distance) C4'-P energy: -33.212
bonds (distance) P-C4' energy: -21.351
flat angles C4'-P-C4' energy: -30.884
flat angles P-C4'-P energy: -22.800
tors. eta vs tors. theta energy: -41.793
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: 8, replica: 10
=====================================
Write number: 421
Temperature: 1.250000
Total energy: -505.137292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.137292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.409553 (E_RNA)
where:
Base-Base interactions energy: -363.917
where: short stacking energy: -143.500
Base-Backbone interact. energy: -0.118
local terms energy: -141.374901
where:
bonds (distance) C4'-P energy: -21.554
bonds (distance) P-C4' energy: -24.799
flat angles C4'-P-C4' energy: -31.212
flat angles P-C4'-P energy: -20.147
tors. eta vs tors. theta energy: -43.663
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 421
Temperature: 1.300000
Total energy: -496.749759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.749759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.509801 (E_RNA)
where:
Base-Base interactions energy: -344.308
where: short stacking energy: -134.271
Base-Backbone interact. energy: -0.002
local terms energy: -153.200086
where:
bonds (distance) C4'-P energy: -28.248
bonds (distance) P-C4' energy: -29.108
flat angles C4'-P-C4' energy: -30.554
flat angles P-C4'-P energy: -23.125
tors. eta vs tors. theta energy: -42.165
Dist. restrs. and SS energy: 0.760 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 421
Temperature: 1.350000
Total energy: -504.838002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.838002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.816767 (E_RNA)
where:
Base-Base interactions energy: -359.151
where: short stacking energy: -137.722
Base-Backbone interact. energy: -0.043
local terms energy: -146.622868
where:
bonds (distance) C4'-P energy: -22.063
bonds (distance) P-C4' energy: -23.633
flat angles C4'-P-C4' energy: -32.743
flat angles P-C4'-P energy: -21.551
tors. eta vs tors. theta energy: -46.632
Dist. restrs. and SS energy: 0.979 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 422
Temperature: 0.900000
Total energy: -558.503861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.503861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.797211 (E_RNA)
where:
Base-Base interactions energy: -388.524
where: short stacking energy: -156.483
Base-Backbone interact. energy: -0.007
local terms energy: -170.266096
where:
bonds (distance) C4'-P energy: -27.559
bonds (distance) P-C4' energy: -31.893
flat angles C4'-P-C4' energy: -34.893
flat angles P-C4'-P energy: -25.514
tors. eta vs tors. theta energy: -50.408
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 422
Temperature: 0.950000
Total energy: -562.782254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.782254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.991415 (E_RNA)
where:
Base-Base interactions energy: -396.968
where: short stacking energy: -157.313
Base-Backbone interact. energy: -0.026
local terms energy: -165.997574
where:
bonds (distance) C4'-P energy: -29.948
bonds (distance) P-C4' energy: -29.682
flat angles C4'-P-C4' energy: -32.306
flat angles P-C4'-P energy: -24.381
tors. eta vs tors. theta energy: -49.680
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 422
Temperature: 1.000000
Total energy: -551.574083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.574083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.875247 (E_RNA)
where:
Base-Base interactions energy: -398.999
where: short stacking energy: -159.929
Base-Backbone interact. energy: -0.001
local terms energy: -152.875830
where:
bonds (distance) C4'-P energy: -21.466
bonds (distance) P-C4' energy: -31.530
flat angles C4'-P-C4' energy: -31.348
flat angles P-C4'-P energy: -20.978
tors. eta vs tors. theta energy: -47.554
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 422
Temperature: 1.050000
Total energy: -536.936270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.936270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.076167 (E_RNA)
where:
Base-Base interactions energy: -390.044
where: short stacking energy: -150.353
Base-Backbone interact. energy: -0.003
local terms energy: -147.028909
where:
bonds (distance) C4'-P energy: -27.442
bonds (distance) P-C4' energy: -25.488
flat angles C4'-P-C4' energy: -28.934
flat angles P-C4'-P energy: -15.764
tors. eta vs tors. theta energy: -49.401
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 422
Temperature: 1.100000
Total energy: -544.290973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.290973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.626499 (E_RNA)
where:
Base-Base interactions energy: -386.486
where: short stacking energy: -156.419
Base-Backbone interact. energy: -0.009
local terms energy: -158.131687
where:
bonds (distance) C4'-P energy: -24.441
bonds (distance) P-C4' energy: -28.195
flat angles C4'-P-C4' energy: -32.438
flat angles P-C4'-P energy: -23.505
tors. eta vs tors. theta energy: -49.552
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 422
Temperature: 1.150000
Total energy: -519.167968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.167968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.330574 (E_RNA)
where:
Base-Base interactions energy: -369.690
where: short stacking energy: -143.992
Base-Backbone interact. energy: -0.031
local terms energy: -149.609254
where:
bonds (distance) C4'-P energy: -28.178
bonds (distance) P-C4' energy: -26.757
flat angles C4'-P-C4' energy: -25.398
flat angles P-C4'-P energy: -21.440
tors. eta vs tors. theta energy: -47.836
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 422
Temperature: 1.200000
Total energy: -507.361274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.361274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.791857 (E_RNA)
where:
Base-Base interactions energy: -369.960
where: short stacking energy: -143.454
Base-Backbone interact. energy: -0.006
local terms energy: -137.825524
where:
bonds (distance) C4'-P energy: -23.668
bonds (distance) P-C4' energy: -24.601
flat angles C4'-P-C4' energy: -25.085
flat angles P-C4'-P energy: -19.789
tors. eta vs tors. theta energy: -44.683
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 422
Temperature: 1.250000
Total energy: -513.123793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.123793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.285660 (E_RNA)
where:
Base-Base interactions energy: -384.927
where: short stacking energy: -154.658
Base-Backbone interact. energy: -0.042
local terms energy: -129.771279
where:
bonds (distance) C4'-P energy: -21.159
bonds (distance) P-C4' energy: -19.589
flat angles C4'-P-C4' energy: -22.880
flat angles P-C4'-P energy: -22.010
tors. eta vs tors. theta energy: -44.133
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.455 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 422
Temperature: 1.300000
Total energy: -514.320106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.320106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.839407 (E_RNA)
where:
Base-Base interactions energy: -368.589
where: short stacking energy: -144.637
Base-Backbone interact. energy: -0.015
local terms energy: -146.368974
where:
bonds (distance) C4'-P energy: -23.635
bonds (distance) P-C4' energy: -23.195
flat angles C4'-P-C4' energy: -28.728
flat angles P-C4'-P energy: -23.424
tors. eta vs tors. theta energy: -47.387
Dist. restrs. and SS energy: 0.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 422
Temperature: 1.350000
Total energy: -496.369087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.369087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.697282 (E_RNA)
where:
Base-Base interactions energy: -363.078
where: short stacking energy: -135.412
Base-Backbone interact. energy: -0.059
local terms energy: -133.559810
where:
bonds (distance) C4'-P energy: -17.876
bonds (distance) P-C4' energy: -27.077
flat angles C4'-P-C4' energy: -25.791
flat angles P-C4'-P energy: -18.974
tors. eta vs tors. theta energy: -43.842
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 423
Temperature: 0.900000
Total energy: -558.621953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.621953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.821944 (E_RNA)
where:
Base-Base interactions energy: -396.574
where: short stacking energy: -156.851
Base-Backbone interact. energy: -0.280
local terms energy: -161.983587
where:
bonds (distance) C4'-P energy: -22.514
bonds (distance) P-C4' energy: -31.683
flat angles C4'-P-C4' energy: -32.802
flat angles P-C4'-P energy: -25.170
tors. eta vs tors. theta energy: -49.815
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 423
Temperature: 0.950000
Total energy: -561.910944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.910944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.954150 (E_RNA)
where:
Base-Base interactions energy: -394.928
where: short stacking energy: -148.478
Base-Backbone interact. energy: -0.005
local terms energy: -167.021677
where:
bonds (distance) C4'-P energy: -29.621
bonds (distance) P-C4' energy: -31.774
flat angles C4'-P-C4' energy: -33.145
flat angles P-C4'-P energy: -23.309
tors. eta vs tors. theta energy: -49.173
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: 8
=====================================
Write number: 423
Temperature: 1.000000
Total energy: -553.232335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.232335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.446239 (E_RNA)
where:
Base-Base interactions energy: -395.606
where: short stacking energy: -153.398
Base-Backbone interact. energy: -0.289
local terms energy: -157.550957
where:
bonds (distance) C4'-P energy: -25.524
bonds (distance) P-C4' energy: -30.570
flat angles C4'-P-C4' energy: -30.555
flat angles P-C4'-P energy: -23.644
tors. eta vs tors. theta energy: -47.258
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 423
Temperature: 1.050000
Total energy: -536.023826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.023826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.336503 (E_RNA)
where:
Base-Base interactions energy: -386.933
where: short stacking energy: -148.324
Base-Backbone interact. energy: -0.039
local terms energy: -149.364304
where:
bonds (distance) C4'-P energy: -26.251
bonds (distance) P-C4' energy: -25.325
flat angles C4'-P-C4' energy: -27.003
flat angles P-C4'-P energy: -22.778
tors. eta vs tors. theta energy: -48.008
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 423
Temperature: 1.100000
Total energy: -523.876060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.876060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.214883 (E_RNA)
where:
Base-Base interactions energy: -381.050
where: short stacking energy: -152.344
Base-Backbone interact. energy: -0.006
local terms energy: -143.158804
where:
bonds (distance) C4'-P energy: -20.401
bonds (distance) P-C4' energy: -26.372
flat angles C4'-P-C4' energy: -29.975
flat angles P-C4'-P energy: -22.121
tors. eta vs tors. theta energy: -44.291
Dist. restrs. and SS energy: 0.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 423
Temperature: 1.150000
Total energy: -524.384618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.384618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.791634 (E_RNA)
where:
Base-Base interactions energy: -381.573
where: short stacking energy: -154.156
Base-Backbone interact. energy: -0.002
local terms energy: -143.216447
where:
bonds (distance) C4'-P energy: -22.997
bonds (distance) P-C4' energy: -20.274
flat angles C4'-P-C4' energy: -29.829
flat angles P-C4'-P energy: -25.146
tors. eta vs tors. theta energy: -44.971
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 423
Temperature: 1.200000
Total energy: -509.340464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.340464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.862455 (E_RNA)
where:
Base-Base interactions energy: -368.077
where: short stacking energy: -139.508
Base-Backbone interact. energy: -0.081
local terms energy: -141.704411
where:
bonds (distance) C4'-P energy: -24.164
bonds (distance) P-C4' energy: -24.707
flat angles C4'-P-C4' energy: -32.904
flat angles P-C4'-P energy: -16.248
tors. eta vs tors. theta energy: -43.682
Dist. restrs. and SS energy: 0.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 423
Temperature: 1.250000
Total energy: -518.313454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.313454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.734362 (E_RNA)
where:
Base-Base interactions energy: -372.364
where: short stacking energy: -147.785
Base-Backbone interact. energy: -0.614
local terms energy: -146.310857
where:
bonds (distance) C4'-P energy: -19.921
bonds (distance) P-C4' energy: -26.798
flat angles C4'-P-C4' energy: -30.845
flat angles P-C4'-P energy: -23.959
tors. eta vs tors. theta energy: -44.787
Dist. restrs. and SS energy: 0.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 423
Temperature: 1.300000
Total energy: -487.219933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.219933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.620961 (E_RNA)
where:
Base-Base interactions energy: -347.979
where: short stacking energy: -122.856
Base-Backbone interact. energy: -0.003
local terms energy: -139.638897
where:
bonds (distance) C4'-P energy: -28.206
bonds (distance) P-C4' energy: -25.615
flat angles C4'-P-C4' energy: -21.855
flat angles P-C4'-P energy: -20.385
tors. eta vs tors. theta energy: -43.578
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 423
Temperature: 1.350000
Total energy: -496.017534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.017534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.335544 (E_RNA)
where:
Base-Base interactions energy: -359.202
where: short stacking energy: -141.834
Base-Backbone interact. energy: -0.006
local terms energy: -140.156501
where:
bonds (distance) C4'-P energy: -18.605
bonds (distance) P-C4' energy: -24.138
flat angles C4'-P-C4' energy: -30.203
flat angles P-C4'-P energy: -23.812
tors. eta vs tors. theta energy: -43.398
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.029 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 424
Temperature: 0.900000
Total energy: -562.777171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.777171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.042459 (E_RNA)
where:
Base-Base interactions energy: -391.810
where: short stacking energy: -151.689
Base-Backbone interact. energy: -0.001
local terms energy: -171.231627
where:
bonds (distance) C4'-P energy: -24.381
bonds (distance) P-C4' energy: -35.119
flat angles C4'-P-C4' energy: -34.212
flat angles P-C4'-P energy: -28.244
tors. eta vs tors. theta energy: -49.275
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 424
Temperature: 0.950000
Total energy: -563.175616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.175616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.581473 (E_RNA)
where:
Base-Base interactions energy: -399.767
where: short stacking energy: -155.235
Base-Backbone interact. energy: -0.001
local terms energy: -163.813223
where:
bonds (distance) C4'-P energy: -28.357
bonds (distance) P-C4' energy: -27.487
flat angles C4'-P-C4' energy: -33.030
flat angles P-C4'-P energy: -25.415
tors. eta vs tors. theta energy: -49.525
Dist. restrs. and SS energy: 0.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 424
Temperature: 1.000000
Total energy: -543.349081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.349081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.662806 (E_RNA)
where:
Base-Base interactions energy: -395.042
where: short stacking energy: -159.743
Base-Backbone interact. energy: -0.003
local terms energy: -148.618368
where:
bonds (distance) C4'-P energy: -24.414
bonds (distance) P-C4' energy: -25.637
flat angles C4'-P-C4' energy: -27.025
flat angles P-C4'-P energy: -21.974
tors. eta vs tors. theta energy: -49.569
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: 8
=====================================
Write number: 424
Temperature: 1.050000
Total energy: -544.589509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.589509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.828842 (E_RNA)
where:
Base-Base interactions energy: -400.213
where: short stacking energy: -159.367
Base-Backbone interact. energy: -0.001
local terms energy: -144.614997
where:
bonds (distance) C4'-P energy: -26.758
bonds (distance) P-C4' energy: -23.945
flat angles C4'-P-C4' energy: -30.144
flat angles P-C4'-P energy: -18.249
tors. eta vs tors. theta energy: -45.520
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 424
Temperature: 1.100000
Total energy: -527.723972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.723972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.946605 (E_RNA)
where:
Base-Base interactions energy: -388.507
where: short stacking energy: -154.340
Base-Backbone interact. energy: -0.126
local terms energy: -139.313284
where:
bonds (distance) C4'-P energy: -22.128
bonds (distance) P-C4' energy: -17.324
flat angles C4'-P-C4' energy: -32.049
flat angles P-C4'-P energy: -20.436
tors. eta vs tors. theta energy: -47.377
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: 6, replica: 10
=====================================
Write number: 424
Temperature: 1.150000
Total energy: -530.940494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.940494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.217791 (E_RNA)
where:
Base-Base interactions energy: -387.430
where: short stacking energy: -152.637
Base-Backbone interact. energy: -0.051
local terms energy: -143.735971
where:
bonds (distance) C4'-P energy: -20.642
bonds (distance) P-C4' energy: -15.732
flat angles C4'-P-C4' energy: -32.397
flat angles P-C4'-P energy: -28.456
tors. eta vs tors. theta energy: -46.509
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 424
Temperature: 1.200000
Total energy: -520.276627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.276627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.522903 (E_RNA)
where:
Base-Base interactions energy: -368.957
where: short stacking energy: -141.689
Base-Backbone interact. energy: -0.011
local terms energy: -153.606983
where:
bonds (distance) C4'-P energy: -29.618
bonds (distance) P-C4' energy: -24.556
flat angles C4'-P-C4' energy: -32.804
flat angles P-C4'-P energy: -18.930
tors. eta vs tors. theta energy: -47.698
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.052 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 424
Temperature: 1.250000
Total energy: -507.811215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.811215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.464783 (E_RNA)
where:
Base-Base interactions energy: -378.454
where: short stacking energy: -144.284
Base-Backbone interact. energy: -0.002
local terms energy: -130.008591
where:
bonds (distance) C4'-P energy: -12.292
bonds (distance) P-C4' energy: -27.467
flat angles C4'-P-C4' energy: -26.777
flat angles P-C4'-P energy: -19.336
tors. eta vs tors. theta energy: -44.136
Dist. restrs. and SS energy: 0.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 424
Temperature: 1.300000
Total energy: -501.971049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.971049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.392350 (E_RNA)
where:
Base-Base interactions energy: -362.181
where: short stacking energy: -143.934
Base-Backbone interact. energy: -0.161
local terms energy: -140.050751
where:
bonds (distance) C4'-P energy: -21.676
bonds (distance) P-C4' energy: -28.517
flat angles C4'-P-C4' energy: -28.808
flat angles P-C4'-P energy: -19.342
tors. eta vs tors. theta energy: -41.708
Dist. restrs. and SS energy: 0.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 424
Temperature: 1.350000
Total energy: -479.484394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.484394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.802959 (E_RNA)
where:
Base-Base interactions energy: -360.047
where: short stacking energy: -138.809
Base-Backbone interact. energy: -0.004
local terms energy: -122.501559
where:
bonds (distance) C4'-P energy: -9.985
bonds (distance) P-C4' energy: -25.863
flat angles C4'-P-C4' energy: -23.735
flat angles P-C4'-P energy: -19.532
tors. eta vs tors. theta energy: -43.387
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.750 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 425
Temperature: 0.900000
Total energy: -555.985962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.985962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.284110 (E_RNA)
where:
Base-Base interactions energy: -390.437
where: short stacking energy: -158.647
Base-Backbone interact. energy: -0.000
local terms energy: -165.846400
where:
bonds (distance) C4'-P energy: -30.482
bonds (distance) P-C4' energy: -28.867
flat angles C4'-P-C4' energy: -34.251
flat angles P-C4'-P energy: -24.466
tors. eta vs tors. theta energy: -47.780
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 425
Temperature: 0.950000
Total energy: -555.048823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.048823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.058658 (E_RNA)
where:
Base-Base interactions energy: -392.778
where: short stacking energy: -151.646
Base-Backbone interact. energy: -0.007
local terms energy: -163.273933
where:
bonds (distance) C4'-P energy: -30.499
bonds (distance) P-C4' energy: -27.411
flat angles C4'-P-C4' energy: -34.374
flat angles P-C4'-P energy: -24.921
tors. eta vs tors. theta energy: -46.069
Dist. restrs. and SS energy: 1.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 425
Temperature: 1.000000
Total energy: -547.898275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.898275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.258189 (E_RNA)
where:
Base-Base interactions energy: -400.186
where: short stacking energy: -156.202
Base-Backbone interact. energy: -0.002
local terms energy: -148.070146
where:
bonds (distance) C4'-P energy: -20.589
bonds (distance) P-C4' energy: -28.778
flat angles C4'-P-C4' energy: -27.340
flat angles P-C4'-P energy: -23.730
tors. eta vs tors. theta energy: -47.633
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 425
Temperature: 1.050000
Total energy: -542.789134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.789134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.153596 (E_RNA)
where:
Base-Base interactions energy: -390.725
where: short stacking energy: -156.920
Base-Backbone interact. energy: -0.007
local terms energy: -152.420900
where:
bonds (distance) C4'-P energy: -23.630
bonds (distance) P-C4' energy: -23.293
flat angles C4'-P-C4' energy: -32.986
flat angles P-C4'-P energy: -26.172
tors. eta vs tors. theta energy: -46.340
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 425
Temperature: 1.100000
Total energy: -534.477045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.477045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.724141 (E_RNA)
where:
Base-Base interactions energy: -380.829
where: short stacking energy: -152.952
Base-Backbone interact. energy: -0.240
local terms energy: -153.696861
where:
bonds (distance) C4'-P energy: -29.144
bonds (distance) P-C4' energy: -25.387
flat angles C4'-P-C4' energy: -29.296
flat angles P-C4'-P energy: -25.109
tors. eta vs tors. theta energy: -44.760
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 425
Temperature: 1.150000
Total energy: -530.468480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.468480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.738323 (E_RNA)
where:
Base-Base interactions energy: -377.611
where: short stacking energy: -149.399
Base-Backbone interact. energy: -0.240
local terms energy: -152.887260
where:
bonds (distance) C4'-P energy: -27.869
bonds (distance) P-C4' energy: -27.298
flat angles C4'-P-C4' energy: -29.114
flat angles P-C4'-P energy: -21.283
tors. eta vs tors. theta energy: -47.323
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: 6
=====================================
Write number: 425
Temperature: 1.200000
Total energy: -522.272278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.272278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.812025 (E_RNA)
where:
Base-Base interactions energy: -375.913
where: short stacking energy: -143.935
Base-Backbone interact. energy: -0.002
local terms energy: -146.897117
where:
bonds (distance) C4'-P energy: -21.623
bonds (distance) P-C4' energy: -29.594
flat angles C4'-P-C4' energy: -27.977
flat angles P-C4'-P energy: -20.559
tors. eta vs tors. theta energy: -47.143
Dist. restrs. and SS energy: 0.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 425
Temperature: 1.250000
Total energy: -516.100693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.100693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.455424 (E_RNA)
where:
Base-Base interactions energy: -376.663
where: short stacking energy: -144.080
Base-Backbone interact. energy: -0.645
local terms energy: -141.365025
where:
bonds (distance) C4'-P energy: -25.014
bonds (distance) P-C4' energy: -23.967
flat angles C4'-P-C4' energy: -31.293
flat angles P-C4'-P energy: -15.335
tors. eta vs tors. theta energy: -45.756
Dist. restrs. and SS energy: 0.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.218 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 425
Temperature: 1.300000
Total energy: -512.877357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.877357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.239908 (E_RNA)
where:
Base-Base interactions energy: -365.601
where: short stacking energy: -136.984
Base-Backbone interact. energy: -0.186
local terms energy: -148.030167
where:
bonds (distance) C4'-P energy: -24.608
bonds (distance) P-C4' energy: -25.589
flat angles C4'-P-C4' energy: -26.872
flat angles P-C4'-P energy: -25.882
tors. eta vs tors. theta energy: -45.079
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 425
Temperature: 1.350000
Total energy: -488.020307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.020307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.336226 (E_RNA)
where:
Base-Base interactions energy: -353.391
where: short stacking energy: -131.086
Base-Backbone interact. energy: -0.005
local terms energy: -134.940441
where:
bonds (distance) C4'-P energy: -20.883
bonds (distance) P-C4' energy: -18.453
flat angles C4'-P-C4' energy: -27.910
flat angles P-C4'-P energy: -22.792
tors. eta vs tors. theta energy: -44.903
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 426
Temperature: 0.900000
Total energy: -571.940607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.940607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.004439 (E_RNA)
where:
Base-Base interactions energy: -405.519
where: short stacking energy: -162.789
Base-Backbone interact. energy: -0.002
local terms energy: -166.483329
where:
bonds (distance) C4'-P energy: -26.948
bonds (distance) P-C4' energy: -29.891
flat angles C4'-P-C4' energy: -31.067
flat angles P-C4'-P energy: -26.775
tors. eta vs tors. theta energy: -51.803
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 426
Temperature: 0.950000
Total energy: -553.965489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.965489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.091563 (E_RNA)
where:
Base-Base interactions energy: -398.963
where: short stacking energy: -157.667
Base-Backbone interact. energy: -0.232
local terms energy: -154.942268
where:
bonds (distance) C4'-P energy: -25.489
bonds (distance) P-C4' energy: -27.606
flat angles C4'-P-C4' energy: -30.227
flat angles P-C4'-P energy: -24.143
tors. eta vs tors. theta energy: -47.477
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 426
Temperature: 1.000000
Total energy: -549.776991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.776991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.128199 (E_RNA)
where:
Base-Base interactions energy: -388.353
where: short stacking energy: -149.080
Base-Backbone interact. energy: -0.248
local terms energy: -161.526544
where:
bonds (distance) C4'-P energy: -22.514
bonds (distance) P-C4' energy: -34.163
flat angles C4'-P-C4' energy: -35.614
flat angles P-C4'-P energy: -24.371
tors. eta vs tors. theta energy: -44.865
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 426
Temperature: 1.050000
Total energy: -543.190248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.190248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.577698 (E_RNA)
where:
Base-Base interactions energy: -380.649
where: short stacking energy: -145.645
Base-Backbone interact. energy: -0.004
local terms energy: -162.923953
where:
bonds (distance) C4'-P energy: -26.882
bonds (distance) P-C4' energy: -28.118
flat angles C4'-P-C4' energy: -32.604
flat angles P-C4'-P energy: -27.466
tors. eta vs tors. theta energy: -47.854
Dist. restrs. and SS energy: 0.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 426
Temperature: 1.100000
Total energy: -539.000774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.000774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.368397 (E_RNA)
where:
Base-Base interactions energy: -387.328
where: short stacking energy: -151.003
Base-Backbone interact. energy: -0.000
local terms energy: -152.039717
where:
bonds (distance) C4'-P energy: -17.897
bonds (distance) P-C4' energy: -31.879
flat angles C4'-P-C4' energy: -30.999
flat angles P-C4'-P energy: -24.909
tors. eta vs tors. theta energy: -46.355
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 426
Temperature: 1.150000
Total energy: -518.950502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.950502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.097990 (E_RNA)
where:
Base-Base interactions energy: -383.704
where: short stacking energy: -145.021
Base-Backbone interact. energy: -0.222
local terms energy: -136.194810
where:
bonds (distance) C4'-P energy: -19.668
bonds (distance) P-C4' energy: -20.226
flat angles C4'-P-C4' energy: -31.322
flat angles P-C4'-P energy: -19.920
tors. eta vs tors. theta energy: -45.059
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.023 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 426
Temperature: 1.200000
Total energy: -523.047121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.047121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.090900 (E_RNA)
where:
Base-Base interactions energy: -386.438
where: short stacking energy: -152.615
Base-Backbone interact. energy: -0.112
local terms energy: -137.078811
where:
bonds (distance) C4'-P energy: -20.006
bonds (distance) P-C4' energy: -27.488
flat angles C4'-P-C4' energy: -23.617
flat angles P-C4'-P energy: -18.803
tors. eta vs tors. theta energy: -47.165
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 426
Temperature: 1.250000
Total energy: -499.261639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.261639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.722996 (E_RNA)
where:
Base-Base interactions energy: -368.823
where: short stacking energy: -143.510
Base-Backbone interact. energy: -0.263
local terms energy: -130.637456
where:
bonds (distance) C4'-P energy: -18.290
bonds (distance) P-C4' energy: -19.172
flat angles C4'-P-C4' energy: -30.785
flat angles P-C4'-P energy: -15.289
tors. eta vs tors. theta energy: -47.101
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 426
Temperature: 1.300000
Total energy: -491.453596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.453596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.838899 (E_RNA)
where:
Base-Base interactions energy: -358.780
where: short stacking energy: -139.600
Base-Backbone interact. energy: -0.341
local terms energy: -132.718123
where:
bonds (distance) C4'-P energy: -16.291
bonds (distance) P-C4' energy: -28.101
flat angles C4'-P-C4' energy: -25.423
flat angles P-C4'-P energy: -19.869
tors. eta vs tors. theta energy: -43.034
Dist. restrs. and SS energy: 0.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 426
Temperature: 1.350000
Total energy: -512.035186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.035186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.272882 (E_RNA)
where:
Base-Base interactions energy: -369.502
where: short stacking energy: -146.054
Base-Backbone interact. energy: -0.137
local terms energy: -143.018037
where:
bonds (distance) C4'-P energy: -12.777
bonds (distance) P-C4' energy: -26.073
flat angles C4'-P-C4' energy: -32.697
flat angles P-C4'-P energy: -23.251
tors. eta vs tors. theta energy: -48.220
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 427
Temperature: 0.900000
Total energy: -557.701034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.701034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.752117 (E_RNA)
where:
Base-Base interactions energy: -400.861
where: short stacking energy: -155.360
Base-Backbone interact. energy: -0.001
local terms energy: -156.889970
where:
bonds (distance) C4'-P energy: -24.326
bonds (distance) P-C4' energy: -22.621
flat angles C4'-P-C4' energy: -33.304
flat angles P-C4'-P energy: -28.770
tors. eta vs tors. theta energy: -47.869
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 427
Temperature: 0.950000
Total energy: -556.952062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.952062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.083377 (E_RNA)
where:
Base-Base interactions energy: -398.925
where: short stacking energy: -160.360
Base-Backbone interact. energy: -0.001
local terms energy: -158.156696
where:
bonds (distance) C4'-P energy: -26.425
bonds (distance) P-C4' energy: -30.316
flat angles C4'-P-C4' energy: -29.755
flat angles P-C4'-P energy: -22.206
tors. eta vs tors. theta energy: -49.455
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: 2
=====================================
Write number: 427
Temperature: 1.000000
Total energy: -551.782406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.782406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.155526 (E_RNA)
where:
Base-Base interactions energy: -395.674
where: short stacking energy: -158.651
Base-Backbone interact. energy: -0.003
local terms energy: -157.231085
where:
bonds (distance) C4'-P energy: -29.830
bonds (distance) P-C4' energy: -31.529
flat angles C4'-P-C4' energy: -28.867
flat angles P-C4'-P energy: -21.061
tors. eta vs tors. theta energy: -45.943
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.753 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 427
Temperature: 1.050000
Total energy: -535.723225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.723225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.980939 (E_RNA)
where:
Base-Base interactions energy: -382.433
where: short stacking energy: -149.989
Base-Backbone interact. energy: -0.005
local terms energy: -153.637217
where:
bonds (distance) C4'-P energy: -20.476
bonds (distance) P-C4' energy: -26.680
flat angles C4'-P-C4' energy: -35.230
flat angles P-C4'-P energy: -26.115
tors. eta vs tors. theta energy: -45.136
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 427
Temperature: 1.100000
Total energy: -543.522563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.522563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.014619 (E_RNA)
where:
Base-Base interactions energy: -388.877
where: short stacking energy: -158.752
Base-Backbone interact. energy: -0.005
local terms energy: -155.132944
where:
bonds (distance) C4'-P energy: -27.246
bonds (distance) P-C4' energy: -25.888
flat angles C4'-P-C4' energy: -31.207
flat angles P-C4'-P energy: -20.503
tors. eta vs tors. theta energy: -50.289
Dist. restrs. and SS energy: 0.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 427
Temperature: 1.150000
Total energy: -537.629541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.629541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.001585 (E_RNA)
where:
Base-Base interactions energy: -383.184
where: short stacking energy: -148.504
Base-Backbone interact. energy: -0.001
local terms energy: -154.816775
where:
bonds (distance) C4'-P energy: -26.362
bonds (distance) P-C4' energy: -23.341
flat angles C4'-P-C4' energy: -28.735
flat angles P-C4'-P energy: -26.295
tors. eta vs tors. theta energy: -50.084
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 427
Temperature: 1.200000
Total energy: -522.813651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.813651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.101402 (E_RNA)
where:
Base-Base interactions energy: -381.705
where: short stacking energy: -149.496
Base-Backbone interact. energy: -0.576
local terms energy: -142.745253
where:
bonds (distance) C4'-P energy: -22.804
bonds (distance) P-C4' energy: -22.225
flat angles C4'-P-C4' energy: -30.998
flat angles P-C4'-P energy: -21.234
tors. eta vs tors. theta energy: -45.485
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.925 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 427
Temperature: 1.250000
Total energy: -499.194703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.194703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.449169 (E_RNA)
where:
Base-Base interactions energy: -360.084
where: short stacking energy: -138.813
Base-Backbone interact. energy: -0.547
local terms energy: -139.696999
where:
bonds (distance) C4'-P energy: -23.117
bonds (distance) P-C4' energy: -23.570
flat angles C4'-P-C4' energy: -30.392
flat angles P-C4'-P energy: -19.424
tors. eta vs tors. theta energy: -43.193
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.878 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 427
Temperature: 1.300000
Total energy: -502.499138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.499138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.723863 (E_RNA)
where:
Base-Base interactions energy: -371.225
where: short stacking energy: -139.310
Base-Backbone interact. energy: -0.004
local terms energy: -131.494874
where:
bonds (distance) C4'-P energy: -22.793
bonds (distance) P-C4' energy: -21.986
flat angles C4'-P-C4' energy: -24.986
flat angles P-C4'-P energy: -15.498
tors. eta vs tors. theta energy: -46.232
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 427
Temperature: 1.350000
Total energy: -495.545787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.545787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.932653 (E_RNA)
where:
Base-Base interactions energy: -358.909
where: short stacking energy: -139.148
Base-Backbone interact. energy: 0.028
local terms energy: -137.392457
where:
bonds (distance) C4'-P energy: -19.150
bonds (distance) P-C4' energy: -27.508
flat angles C4'-P-C4' energy: -25.457
flat angles P-C4'-P energy: -22.863
tors. eta vs tors. theta energy: -42.414
Dist. restrs. and SS energy: 0.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 428
Temperature: 0.900000
Total energy: -566.792813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.792813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.586276 (E_RNA)
where:
Base-Base interactions energy: -400.460
where: short stacking energy: -156.711
Base-Backbone interact. energy: -0.224
local terms energy: -166.903045
where:
bonds (distance) C4'-P energy: -26.975
bonds (distance) P-C4' energy: -28.988
flat angles C4'-P-C4' energy: -34.390
flat angles P-C4'-P energy: -27.719
tors. eta vs tors. theta energy: -48.830
Dist. restrs. and SS energy: 0.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 428
Temperature: 0.950000
Total energy: -554.413961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.413961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.866342 (E_RNA)
where:
Base-Base interactions energy: -395.725
where: short stacking energy: -155.675
Base-Backbone interact. energy: -0.011
local terms energy: -159.131253
where:
bonds (distance) C4'-P energy: -27.165
bonds (distance) P-C4' energy: -28.286
flat angles C4'-P-C4' energy: -32.842
flat angles P-C4'-P energy: -22.856
tors. eta vs tors. theta energy: -47.982
Dist. restrs. and SS energy: 0.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 428
Temperature: 1.000000
Total energy: -548.381448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.381448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.411583 (E_RNA)
where:
Base-Base interactions energy: -392.429
where: short stacking energy: -157.583
Base-Backbone interact. energy: -0.005
local terms energy: -157.797443
where:
bonds (distance) C4'-P energy: -26.100
bonds (distance) P-C4' energy: -22.802
flat angles C4'-P-C4' energy: -34.445
flat angles P-C4'-P energy: -26.987
tors. eta vs tors. theta energy: -47.463
Dist. restrs. and SS energy: 0.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.820 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 428
Temperature: 1.050000
Total energy: -537.192725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.192725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.608348 (E_RNA)
where:
Base-Base interactions energy: -385.290
where: short stacking energy: -152.259
Base-Backbone interact. energy: -0.062
local terms energy: -152.256426
where:
bonds (distance) C4'-P energy: -27.973
bonds (distance) P-C4' energy: -27.926
flat angles C4'-P-C4' energy: -28.748
flat angles P-C4'-P energy: -21.626
tors. eta vs tors. theta energy: -45.984
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 428
Temperature: 1.100000
Total energy: -538.391300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.391300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.432727 (E_RNA)
where:
Base-Base interactions energy: -385.767
where: short stacking energy: -152.560
Base-Backbone interact. energy: -0.042
local terms energy: -152.623701
where:
bonds (distance) C4'-P energy: -26.359
bonds (distance) P-C4' energy: -28.740
flat angles C4'-P-C4' energy: -32.984
flat angles P-C4'-P energy: -18.696
tors. eta vs tors. theta energy: -45.844
Dist. restrs. and SS energy: 0.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 428
Temperature: 1.150000
Total energy: -519.082775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.082775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.667797 (E_RNA)
where:
Base-Base interactions energy: -372.896
where: short stacking energy: -145.923
Base-Backbone interact. energy: -0.001
local terms energy: -146.770914
where:
bonds (distance) C4'-P energy: -27.775
bonds (distance) P-C4' energy: -20.529
flat angles C4'-P-C4' energy: -30.136
flat angles P-C4'-P energy: -22.871
tors. eta vs tors. theta energy: -45.460
Dist. restrs. and SS energy: 0.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 428
Temperature: 1.200000
Total energy: -509.862477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.862477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.891455 (E_RNA)
where:
Base-Base interactions energy: -379.133
where: short stacking energy: -144.028
Base-Backbone interact. energy: -0.168
local terms energy: -132.818311
where:
bonds (distance) C4'-P energy: -23.052
bonds (distance) P-C4' energy: -18.952
flat angles C4'-P-C4' energy: -17.642
flat angles P-C4'-P energy: -23.969
tors. eta vs tors. theta energy: -49.203
Dist. restrs. and SS energy: 1.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.228 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 428
Temperature: 1.250000
Total energy: -504.464361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.464361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.273843 (E_RNA)
where:
Base-Base interactions energy: -360.850
where: short stacking energy: -142.428
Base-Backbone interact. energy: 0.352
local terms energy: -144.776129
where:
bonds (distance) C4'-P energy: -18.071
bonds (distance) P-C4' energy: -33.366
flat angles C4'-P-C4' energy: -28.360
flat angles P-C4'-P energy: -21.426
tors. eta vs tors. theta energy: -43.553
Dist. restrs. and SS energy: 0.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 428
Temperature: 1.300000
Total energy: -506.683938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.683938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.531974 (E_RNA)
where:
Base-Base interactions energy: -362.085
where: short stacking energy: -136.653
Base-Backbone interact. energy: -0.046
local terms energy: -145.400761
where:
bonds (distance) C4'-P energy: -26.965
bonds (distance) P-C4' energy: -24.499
flat angles C4'-P-C4' energy: -24.905
flat angles P-C4'-P energy: -20.599
tors. eta vs tors. theta energy: -48.433
Dist. restrs. and SS energy: 0.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 428
Temperature: 1.350000
Total energy: -500.602186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.602186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.320822 (E_RNA)
where:
Base-Base interactions energy: -367.904
where: short stacking energy: -142.749
Base-Backbone interact. energy: 0.240
local terms energy: -133.657262
where:
bonds (distance) C4'-P energy: -15.447
bonds (distance) P-C4' energy: -19.362
flat angles C4'-P-C4' energy: -32.554
flat angles P-C4'-P energy: -19.817
tors. eta vs tors. theta energy: -46.477
Dist. restrs. and SS energy: 0.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 429
Temperature: 0.900000
Total energy: -573.054438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.054438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.654129 (E_RNA)
where:
Base-Base interactions energy: -404.346
where: short stacking energy: -164.484
Base-Backbone interact. energy: -0.123
local terms energy: -169.185372
where:
bonds (distance) C4'-P energy: -24.876
bonds (distance) P-C4' energy: -34.349
flat angles C4'-P-C4' energy: -35.829
flat angles P-C4'-P energy: -23.551
tors. eta vs tors. theta energy: -50.580
Dist. restrs. and SS energy: 0.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 429
Temperature: 0.950000
Total energy: -559.694040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.694040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.880003 (E_RNA)
where:
Base-Base interactions energy: -400.607
where: short stacking energy: -159.145
Base-Backbone interact. energy: -0.001
local terms energy: -159.271807
where:
bonds (distance) C4'-P energy: -25.779
bonds (distance) P-C4' energy: -27.092
flat angles C4'-P-C4' energy: -32.161
flat angles P-C4'-P energy: -24.281
tors. eta vs tors. theta energy: -49.959
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 429
Temperature: 1.000000
Total energy: -547.541177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.541177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.711768 (E_RNA)
where:
Base-Base interactions energy: -394.341
where: short stacking energy: -156.639
Base-Backbone interact. energy: -0.006
local terms energy: -154.003874
where:
bonds (distance) C4'-P energy: -23.663
bonds (distance) P-C4' energy: -29.507
flat angles C4'-P-C4' energy: -30.658
flat angles P-C4'-P energy: -21.776
tors. eta vs tors. theta energy: -48.399
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 429
Temperature: 1.050000
Total energy: -548.295630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.295630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.872024 (E_RNA)
where:
Base-Base interactions energy: -390.540
where: short stacking energy: -159.316
Base-Backbone interact. energy: -0.001
local terms energy: -158.330509
where:
bonds (distance) C4'-P energy: -23.866
bonds (distance) P-C4' energy: -24.031
flat angles C4'-P-C4' energy: -36.048
flat angles P-C4'-P energy: -24.775
tors. eta vs tors. theta energy: -49.611
Dist. restrs. and SS energy: 0.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 429
Temperature: 1.100000
Total energy: -532.071425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.071425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.518014 (E_RNA)
where:
Base-Base interactions energy: -379.741
where: short stacking energy: -148.821
Base-Backbone interact. energy: -0.001
local terms energy: -152.775705
where:
bonds (distance) C4'-P energy: -25.866
bonds (distance) P-C4' energy: -26.746
flat angles C4'-P-C4' energy: -32.063
flat angles P-C4'-P energy: -21.744
tors. eta vs tors. theta energy: -46.357
Dist. restrs. and SS energy: 0.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 429
Temperature: 1.150000
Total energy: -519.561963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.561963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.025277 (E_RNA)
where:
Base-Base interactions energy: -377.869
where: short stacking energy: -148.678
Base-Backbone interact. energy: -0.596
local terms energy: -141.560197
where:
bonds (distance) C4'-P energy: -22.058
bonds (distance) P-C4' energy: -28.103
flat angles C4'-P-C4' energy: -25.653
flat angles P-C4'-P energy: -20.979
tors. eta vs tors. theta energy: -44.767
Dist. restrs. and SS energy: 0.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 429
Temperature: 1.200000
Total energy: -512.789390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.789390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.400806 (E_RNA)
where:
Base-Base interactions energy: -377.452
where: short stacking energy: -151.135
Base-Backbone interact. energy: -0.295
local terms energy: -135.653944
where:
bonds (distance) C4'-P energy: -24.717
bonds (distance) P-C4' energy: -20.588
flat angles C4'-P-C4' energy: -26.642
flat angles P-C4'-P energy: -16.484
tors. eta vs tors. theta energy: -47.223
Dist. restrs. and SS energy: 0.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 429
Temperature: 1.250000
Total energy: -505.519811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.519811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.856091 (E_RNA)
where:
Base-Base interactions energy: -356.028
where: short stacking energy: -139.701
Base-Backbone interact. energy: -0.009
local terms energy: -150.917739
where:
bonds (distance) C4'-P energy: -25.770
bonds (distance) P-C4' energy: -28.357
flat angles C4'-P-C4' energy: -28.393
flat angles P-C4'-P energy: -21.550
tors. eta vs tors. theta energy: -46.848
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.099 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 429
Temperature: 1.300000
Total energy: -507.310626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.310626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.827047 (E_RNA)
where:
Base-Base interactions energy: -370.442
where: short stacking energy: -141.886
Base-Backbone interact. energy: -0.299
local terms energy: -138.780246
where:
bonds (distance) C4'-P energy: -21.302
bonds (distance) P-C4' energy: -20.590
flat angles C4'-P-C4' energy: -30.110
flat angles P-C4'-P energy: -20.944
tors. eta vs tors. theta energy: -45.835
Dist. restrs. and SS energy: 0.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.694 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 429
Temperature: 1.350000
Total energy: -496.274039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.274039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.772182 (E_RNA)
where:
Base-Base interactions energy: -361.036
where: short stacking energy: -139.435
Base-Backbone interact. energy: -0.002
local terms energy: -135.734090
where:
bonds (distance) C4'-P energy: -20.672
bonds (distance) P-C4' energy: -25.294
flat angles C4'-P-C4' energy: -28.126
flat angles P-C4'-P energy: -18.249
tors. eta vs tors. theta energy: -43.393
Dist. restrs. and SS energy: 0.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 430
Temperature: 0.900000
Total energy: -566.076296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.076296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.394853 (E_RNA)
where:
Base-Base interactions energy: -403.399
where: short stacking energy: -163.184
Base-Backbone interact. energy: -0.000
local terms energy: -162.995698
where:
bonds (distance) C4'-P energy: -26.334
bonds (distance) P-C4' energy: -30.350
flat angles C4'-P-C4' energy: -33.605
flat angles P-C4'-P energy: -22.904
tors. eta vs tors. theta energy: -49.803
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: 430
Temperature: 0.950000
Total energy: -558.840161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.840161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.311498 (E_RNA)
where:
Base-Base interactions energy: -397.819
where: short stacking energy: -157.388
Base-Backbone interact. energy: -0.596
local terms energy: -160.896568
where:
bonds (distance) C4'-P energy: -29.226
bonds (distance) P-C4' energy: -29.959
flat angles C4'-P-C4' energy: -32.946
flat angles P-C4'-P energy: -19.635
tors. eta vs tors. theta energy: -49.129
Dist. restrs. and SS energy: 0.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 430
Temperature: 1.000000
Total energy: -552.898979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.898979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.208393 (E_RNA)
where:
Base-Base interactions energy: -389.814
where: short stacking energy: -156.320
Base-Backbone interact. energy: -0.154
local terms energy: -163.240377
where:
bonds (distance) C4'-P energy: -30.540
bonds (distance) P-C4' energy: -29.221
flat angles C4'-P-C4' energy: -33.028
flat angles P-C4'-P energy: -21.231
tors. eta vs tors. theta energy: -49.220
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 430
Temperature: 1.050000
Total energy: -557.209020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.209020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.745966 (E_RNA)
where:
Base-Base interactions energy: -399.352
where: short stacking energy: -152.744
Base-Backbone interact. energy: -0.002
local terms energy: -158.391731
where:
bonds (distance) C4'-P energy: -27.432
bonds (distance) P-C4' energy: -26.496
flat angles C4'-P-C4' energy: -31.091
flat angles P-C4'-P energy: -24.785
tors. eta vs tors. theta energy: -48.589
Dist. restrs. and SS energy: 0.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 430
Temperature: 1.100000
Total energy: -542.059367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.059367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.371341 (E_RNA)
where:
Base-Base interactions energy: -377.876
where: short stacking energy: -141.773
Base-Backbone interact. energy: -0.006
local terms energy: -164.489166
where:
bonds (distance) C4'-P energy: -31.625
bonds (distance) P-C4' energy: -26.565
flat angles C4'-P-C4' energy: -31.692
flat angles P-C4'-P energy: -27.278
tors. eta vs tors. theta energy: -47.328
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: 8
=====================================
Write number: 430
Temperature: 1.150000
Total energy: -525.906121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.906121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.162166 (E_RNA)
where:
Base-Base interactions energy: -372.062
where: short stacking energy: -137.647
Base-Backbone interact. energy: -0.003
local terms energy: -154.097509
where:
bonds (distance) C4'-P energy: -28.925
bonds (distance) P-C4' energy: -28.793
flat angles C4'-P-C4' energy: -33.243
flat angles P-C4'-P energy: -21.538
tors. eta vs tors. theta energy: -41.598
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 430
Temperature: 1.200000
Total energy: -516.347981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.347981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.578607 (E_RNA)
where:
Base-Base interactions energy: -380.227
where: short stacking energy: -144.127
Base-Backbone interact. energy: -0.002
local terms energy: -136.349417
where:
bonds (distance) C4'-P energy: -21.583
bonds (distance) P-C4' energy: -15.882
flat angles C4'-P-C4' energy: -30.014
flat angles P-C4'-P energy: -22.826
tors. eta vs tors. theta energy: -46.045
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: 7
=====================================
Write number: 430
Temperature: 1.250000
Total energy: -494.749813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.749813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.245441 (E_RNA)
where:
Base-Base interactions energy: -364.428
where: short stacking energy: -143.926
Base-Backbone interact. energy: -0.724
local terms energy: -130.093850
where:
bonds (distance) C4'-P energy: -19.652
bonds (distance) P-C4' energy: -28.691
flat angles C4'-P-C4' energy: -26.132
flat angles P-C4'-P energy: -13.123
tors. eta vs tors. theta energy: -42.495
Dist. restrs. and SS energy: 0.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 430
Temperature: 1.300000
Total energy: -495.658276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.658276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.224155 (E_RNA)
where:
Base-Base interactions energy: -377.490
where: short stacking energy: -140.829
Base-Backbone interact. energy: -0.040
local terms energy: -118.797116
where:
bonds (distance) C4'-P energy: -15.326
bonds (distance) P-C4' energy: -17.564
flat angles C4'-P-C4' energy: -28.815
flat angles P-C4'-P energy: -14.404
tors. eta vs tors. theta energy: -42.689
Dist. restrs. and SS energy: 0.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 430
Temperature: 1.350000
Total energy: -488.224231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.224231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.687761 (E_RNA)
where:
Base-Base interactions energy: -357.951
where: short stacking energy: -139.261
Base-Backbone interact. energy: -0.457
local terms energy: -130.279955
where:
bonds (distance) C4'-P energy: -22.973
bonds (distance) P-C4' energy: -22.172
flat angles C4'-P-C4' energy: -27.601
flat angles P-C4'-P energy: -13.346
tors. eta vs tors. theta energy: -44.188
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 431
Temperature: 0.900000
Total energy: -567.967952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.967952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.250607 (E_RNA)
where:
Base-Base interactions energy: -402.179
where: short stacking energy: -161.338
Base-Backbone interact. energy: -0.004
local terms energy: -166.067545
where:
bonds (distance) C4'-P energy: -30.908
bonds (distance) P-C4' energy: -32.941
flat angles C4'-P-C4' energy: -31.462
flat angles P-C4'-P energy: -22.599
tors. eta vs tors. theta energy: -48.158
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: 2, replica: 3
=====================================
Write number: 431
Temperature: 0.950000
Total energy: -562.354209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.354209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.406192 (E_RNA)
where:
Base-Base interactions energy: -406.354
where: short stacking energy: -166.324
Base-Backbone interact. energy: -0.045
local terms energy: -156.629563
where:
bonds (distance) C4'-P energy: -22.342
bonds (distance) P-C4' energy: -33.208
flat angles C4'-P-C4' energy: -31.240
flat angles P-C4'-P energy: -21.085
tors. eta vs tors. theta energy: -48.754
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.622 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 431
Temperature: 1.000000
Total energy: -547.434287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.434287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.677613 (E_RNA)
where:
Base-Base interactions energy: -380.967
where: short stacking energy: -144.003
Base-Backbone interact. energy: -0.003
local terms energy: -166.706928
where:
bonds (distance) C4'-P energy: -28.442
bonds (distance) P-C4' energy: -32.946
flat angles C4'-P-C4' energy: -34.538
flat angles P-C4'-P energy: -23.168
tors. eta vs tors. theta energy: -47.613
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 431
Temperature: 1.050000
Total energy: -543.546578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.546578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.834769 (E_RNA)
where:
Base-Base interactions energy: -388.057
where: short stacking energy: -155.205
Base-Backbone interact. energy: -0.002
local terms energy: -155.775884
where:
bonds (distance) C4'-P energy: -28.813
bonds (distance) P-C4' energy: -23.288
flat angles C4'-P-C4' energy: -31.144
flat angles P-C4'-P energy: -23.706
tors. eta vs tors. theta energy: -48.825
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 431
Temperature: 1.100000
Total energy: -534.840698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.840698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.189704 (E_RNA)
where:
Base-Base interactions energy: -372.786
where: short stacking energy: -145.088
Base-Backbone interact. energy: -0.552
local terms energy: -161.852192
where:
bonds (distance) C4'-P energy: -29.187
bonds (distance) P-C4' energy: -30.325
flat angles C4'-P-C4' energy: -33.404
flat angles P-C4'-P energy: -25.278
tors. eta vs tors. theta energy: -43.659
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: 6, replica: 1
=====================================
Write number: 431
Temperature: 1.150000
Total energy: -528.543831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.543831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.905231 (E_RNA)
where:
Base-Base interactions energy: -374.220
where: short stacking energy: -148.386
Base-Backbone interact. energy: -0.135
local terms energy: -154.550759
where:
bonds (distance) C4'-P energy: -27.428
bonds (distance) P-C4' energy: -27.595
flat angles C4'-P-C4' energy: -27.974
flat angles P-C4'-P energy: -23.688
tors. eta vs tors. theta energy: -47.866
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 431
Temperature: 1.200000
Total energy: -528.407285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.407285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.640119 (E_RNA)
where:
Base-Base interactions energy: -382.036
where: short stacking energy: -148.518
Base-Backbone interact. energy: -0.022
local terms energy: -146.582409
where:
bonds (distance) C4'-P energy: -20.952
bonds (distance) P-C4' energy: -27.620
flat angles C4'-P-C4' energy: -27.615
flat angles P-C4'-P energy: -20.258
tors. eta vs tors. theta energy: -50.137
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 431
Temperature: 1.250000
Total energy: -504.376594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.376594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.710477 (E_RNA)
where:
Base-Base interactions energy: -365.148
where: short stacking energy: -140.756
Base-Backbone interact. energy: -0.002
local terms energy: -139.740404
where:
bonds (distance) C4'-P energy: -26.144
bonds (distance) P-C4' energy: -27.816
flat angles C4'-P-C4' energy: -28.913
flat angles P-C4'-P energy: -13.053
tors. eta vs tors. theta energy: -43.814
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 431
Temperature: 1.300000
Total energy: -496.589098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.589098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.073958 (E_RNA)
where:
Base-Base interactions energy: -363.984
where: short stacking energy: -133.254
Base-Backbone interact. energy: -0.052
local terms energy: -133.037978
where:
bonds (distance) C4'-P energy: -23.681
bonds (distance) P-C4' energy: -18.980
flat angles C4'-P-C4' energy: -24.578
flat angles P-C4'-P energy: -21.759
tors. eta vs tors. theta energy: -44.040
Dist. restrs. and SS energy: 0.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 431
Temperature: 1.350000
Total energy: -490.133188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.133188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.372401 (E_RNA)
where:
Base-Base interactions energy: -354.390
where: short stacking energy: -136.911
Base-Backbone interact. energy: -0.321
local terms energy: -135.660667
where:
bonds (distance) C4'-P energy: -26.579
bonds (distance) P-C4' energy: -19.113
flat angles C4'-P-C4' energy: -26.260
flat angles P-C4'-P energy: -19.144
tors. eta vs tors. theta energy: -44.565
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 432
Temperature: 0.900000
Total energy: -579.480878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.480878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.612796 (E_RNA)
where:
Base-Base interactions energy: -415.344
where: short stacking energy: -165.969
Base-Backbone interact. energy: -0.001
local terms energy: -164.281008
where:
bonds (distance) C4'-P energy: -31.087
bonds (distance) P-C4' energy: -28.752
flat angles C4'-P-C4' energy: -33.791
flat angles P-C4'-P energy: -22.512
tors. eta vs tors. theta energy: -48.138
Dist. restrs. and SS energy: 0.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 432
Temperature: 0.950000
Total energy: -560.523257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.523257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.751655 (E_RNA)
where:
Base-Base interactions energy: -400.860
where: short stacking energy: -159.557
Base-Backbone interact. energy: -0.002
local terms energy: -159.889397
where:
bonds (distance) C4'-P energy: -29.989
bonds (distance) P-C4' energy: -22.901
flat angles C4'-P-C4' energy: -32.583
flat angles P-C4'-P energy: -24.979
tors. eta vs tors. theta energy: -49.437
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 432
Temperature: 1.000000
Total energy: -551.668945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.668945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.994917 (E_RNA)
where:
Base-Base interactions energy: -398.044
where: short stacking energy: -157.289
Base-Backbone interact. energy: -0.874
local terms energy: -153.076686
where:
bonds (distance) C4'-P energy: -26.579
bonds (distance) P-C4' energy: -23.149
flat angles C4'-P-C4' energy: -32.162
flat angles P-C4'-P energy: -23.025
tors. eta vs tors. theta energy: -48.162
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 432
Temperature: 1.050000
Total energy: -539.256030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.256030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.692739 (E_RNA)
where:
Base-Base interactions energy: -388.486
where: short stacking energy: -153.100
Base-Backbone interact. energy: -0.089
local terms energy: -151.117944
where:
bonds (distance) C4'-P energy: -28.144
bonds (distance) P-C4' energy: -21.688
flat angles C4'-P-C4' energy: -31.226
flat angles P-C4'-P energy: -22.064
tors. eta vs tors. theta energy: -47.996
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 432
Temperature: 1.100000
Total energy: -539.562913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.562913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.069128 (E_RNA)
where:
Base-Base interactions energy: -390.905
where: short stacking energy: -155.927
Base-Backbone interact. energy: -0.134
local terms energy: -149.029908
where:
bonds (distance) C4'-P energy: -21.101
bonds (distance) P-C4' energy: -25.545
flat angles C4'-P-C4' energy: -33.232
flat angles P-C4'-P energy: -17.738
tors. eta vs tors. theta energy: -51.414
Dist. restrs. and SS energy: 0.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 432
Temperature: 1.150000
Total energy: -532.700104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.700104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.022855 (E_RNA)
where:
Base-Base interactions energy: -387.360
where: short stacking energy: -155.690
Base-Backbone interact. energy: -0.002
local terms energy: -149.447356
where:
bonds (distance) C4'-P energy: -29.152
bonds (distance) P-C4' energy: -20.744
flat angles C4'-P-C4' energy: -28.317
flat angles P-C4'-P energy: -24.424
tors. eta vs tors. theta energy: -46.809
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.786 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 432
Temperature: 1.200000
Total energy: -511.668961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.668961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.899061 (E_RNA)
where:
Base-Base interactions energy: -386.144
where: short stacking energy: -150.736
Base-Backbone interact. energy: -0.611
local terms energy: -125.428542
where:
bonds (distance) C4'-P energy: -18.282
bonds (distance) P-C4' energy: -15.400
flat angles C4'-P-C4' energy: -28.767
flat angles P-C4'-P energy: -17.875
tors. eta vs tors. theta energy: -45.105
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 432
Temperature: 1.250000
Total energy: -502.589791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.589791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.720876 (E_RNA)
where:
Base-Base interactions energy: -369.120
where: short stacking energy: -142.084
Base-Backbone interact. energy: -0.071
local terms energy: -136.288465
where:
bonds (distance) C4'-P energy: -25.210
bonds (distance) P-C4' energy: -25.880
flat angles C4'-P-C4' energy: -28.507
flat angles P-C4'-P energy: -14.547
tors. eta vs tors. theta energy: -42.145
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.759 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 432
Temperature: 1.300000
Total energy: -508.001507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.001507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.333725 (E_RNA)
where:
Base-Base interactions energy: -377.457
where: short stacking energy: -147.239
Base-Backbone interact. energy: -0.114
local terms energy: -130.762745
where:
bonds (distance) C4'-P energy: -15.653
bonds (distance) P-C4' energy: -17.834
flat angles C4'-P-C4' energy: -32.500
flat angles P-C4'-P energy: -19.652
tors. eta vs tors. theta energy: -45.124
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 432
Temperature: 1.350000
Total energy: -500.134739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.134739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.261362 (E_RNA)
where:
Base-Base interactions energy: -367.654
where: short stacking energy: -146.814
Base-Backbone interact. energy: -0.090
local terms energy: -132.688836
where:
bonds (distance) C4'-P energy: -20.956
bonds (distance) P-C4' energy: -21.555
flat angles C4'-P-C4' energy: -25.648
flat angles P-C4'-P energy: -19.939
tors. eta vs tors. theta energy: -44.592
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 433
Temperature: 0.900000
Total energy: -571.893602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.893602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.140794 (E_RNA)
where:
Base-Base interactions energy: -398.233
where: short stacking energy: -158.152
Base-Backbone interact. energy: -0.006
local terms energy: -173.902344
where:
bonds (distance) C4'-P energy: -29.025
bonds (distance) P-C4' energy: -33.957
flat angles C4'-P-C4' energy: -35.116
flat angles P-C4'-P energy: -25.903
tors. eta vs tors. theta energy: -49.902
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 433
Temperature: 0.950000
Total energy: -549.582317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.582317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.086308 (E_RNA)
where:
Base-Base interactions energy: -389.600
where: short stacking energy: -151.631
Base-Backbone interact. energy: -0.001
local terms energy: -160.484930
where:
bonds (distance) C4'-P energy: -25.353
bonds (distance) P-C4' energy: -33.320
flat angles C4'-P-C4' energy: -31.687
flat angles P-C4'-P energy: -24.839
tors. eta vs tors. theta energy: -45.285
Dist. restrs. and SS energy: 0.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 433
Temperature: 1.000000
Total energy: -556.158946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.158946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.346899 (E_RNA)
where:
Base-Base interactions energy: -392.541
where: short stacking energy: -161.672
Base-Backbone interact. energy: -0.001
local terms energy: -163.804799
where:
bonds (distance) C4'-P energy: -29.043
bonds (distance) P-C4' energy: -26.351
flat angles C4'-P-C4' energy: -30.102
flat angles P-C4'-P energy: -27.812
tors. eta vs tors. theta energy: -50.497
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 433
Temperature: 1.050000
Total energy: -539.793611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.793611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.925614 (E_RNA)
where:
Base-Base interactions energy: -390.393
where: short stacking energy: -157.046
Base-Backbone interact. energy: -0.004
local terms energy: -149.528868
where:
bonds (distance) C4'-P energy: -20.989
bonds (distance) P-C4' energy: -23.709
flat angles C4'-P-C4' energy: -31.288
flat angles P-C4'-P energy: -23.998
tors. eta vs tors. theta energy: -49.544
Dist. restrs. and SS energy: 0.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 433
Temperature: 1.100000
Total energy: -535.803732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.803732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.044262 (E_RNA)
where:
Base-Base interactions energy: -389.188
where: short stacking energy: -151.469
Base-Backbone interact. energy: -0.421
local terms energy: -146.435099
where:
bonds (distance) C4'-P energy: -20.681
bonds (distance) P-C4' energy: -32.422
flat angles C4'-P-C4' energy: -26.864
flat angles P-C4'-P energy: -20.450
tors. eta vs tors. theta energy: -46.018
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 433
Temperature: 1.150000
Total energy: -530.848604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.848604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.388582 (E_RNA)
where:
Base-Base interactions energy: -384.109
where: short stacking energy: -155.894
Base-Backbone interact. energy: -0.245
local terms energy: -147.034828
where:
bonds (distance) C4'-P energy: -17.604
bonds (distance) P-C4' energy: -30.083
flat angles C4'-P-C4' energy: -30.147
flat angles P-C4'-P energy: -19.819
tors. eta vs tors. theta energy: -49.381
Dist. restrs. and SS energy: 0.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 433
Temperature: 1.200000
Total energy: -512.630172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.630172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.766852 (E_RNA)
where:
Base-Base interactions energy: -381.667
where: short stacking energy: -150.914
Base-Backbone interact. energy: -0.013
local terms energy: -131.086839
where:
bonds (distance) C4'-P energy: -23.577
bonds (distance) P-C4' energy: -14.484
flat angles C4'-P-C4' energy: -23.264
flat angles P-C4'-P energy: -20.952
tors. eta vs tors. theta energy: -48.810
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 433
Temperature: 1.250000
Total energy: -526.289827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.289827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.608490 (E_RNA)
where:
Base-Base interactions energy: -374.688
where: short stacking energy: -146.054
Base-Backbone interact. energy: -0.593
local terms energy: -151.327620
where:
bonds (distance) C4'-P energy: -24.376
bonds (distance) P-C4' energy: -27.000
flat angles C4'-P-C4' energy: -32.890
flat angles P-C4'-P energy: -21.780
tors. eta vs tors. theta energy: -45.282
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: 433
Temperature: 1.300000
Total energy: -508.180412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.180412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.518687 (E_RNA)
where:
Base-Base interactions energy: -353.760
where: short stacking energy: -136.896
Base-Backbone interact. energy: -0.785
local terms energy: -153.973343
where:
bonds (distance) C4'-P energy: -21.788
bonds (distance) P-C4' energy: -33.041
flat angles C4'-P-C4' energy: -33.165
flat angles P-C4'-P energy: -22.388
tors. eta vs tors. theta energy: -43.591
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 433
Temperature: 1.350000
Total energy: -500.837925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.837925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.928706 (E_RNA)
where:
Base-Base interactions energy: -364.427
where: short stacking energy: -143.585
Base-Backbone interact. energy: -0.113
local terms energy: -136.388585
where:
bonds (distance) C4'-P energy: -22.562
bonds (distance) P-C4' energy: -28.143
flat angles C4'-P-C4' energy: -25.734
flat angles P-C4'-P energy: -15.225
tors. eta vs tors. theta energy: -44.724
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 434
Temperature: 0.900000
Total energy: -574.855071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.855071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.061278 (E_RNA)
where:
Base-Base interactions energy: -403.237
where: short stacking energy: -161.024
Base-Backbone interact. energy: -0.001
local terms energy: -171.823780
where:
bonds (distance) C4'-P energy: -28.420
bonds (distance) P-C4' energy: -33.130
flat angles C4'-P-C4' energy: -33.288
flat angles P-C4'-P energy: -26.661
tors. eta vs tors. theta energy: -50.324
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 434
Temperature: 0.950000
Total energy: -562.471476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.471476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.732634 (E_RNA)
where:
Base-Base interactions energy: -402.115
where: short stacking energy: -159.669
Base-Backbone interact. energy: -0.000
local terms energy: -160.617687
where:
bonds (distance) C4'-P energy: -29.574
bonds (distance) P-C4' energy: -28.104
flat angles C4'-P-C4' energy: -33.140
flat angles P-C4'-P energy: -23.860
tors. eta vs tors. theta energy: -45.939
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 434
Temperature: 1.000000
Total energy: -560.524671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.524671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.633274 (E_RNA)
where:
Base-Base interactions energy: -395.541
where: short stacking energy: -150.730
Base-Backbone interact. energy: -0.002
local terms energy: -165.090182
where:
bonds (distance) C4'-P energy: -29.671
bonds (distance) P-C4' energy: -32.196
flat angles C4'-P-C4' energy: -30.884
flat angles P-C4'-P energy: -24.329
tors. eta vs tors. theta energy: -48.010
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 434
Temperature: 1.050000
Total energy: -548.999243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.999243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.336098 (E_RNA)
where:
Base-Base interactions energy: -392.745
where: short stacking energy: -154.174
Base-Backbone interact. energy: -0.632
local terms energy: -156.478893
where:
bonds (distance) C4'-P energy: -24.660
bonds (distance) P-C4' energy: -26.972
flat angles C4'-P-C4' energy: -34.186
flat angles P-C4'-P energy: -21.075
tors. eta vs tors. theta energy: -49.586
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 434
Temperature: 1.100000
Total energy: -535.037169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.037169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.317221 (E_RNA)
where:
Base-Base interactions energy: -384.857
where: short stacking energy: -148.388
Base-Backbone interact. energy: -0.033
local terms energy: -150.426748
where:
bonds (distance) C4'-P energy: -23.764
bonds (distance) P-C4' energy: -28.894
flat angles C4'-P-C4' energy: -26.817
flat angles P-C4'-P energy: -20.598
tors. eta vs tors. theta energy: -50.352
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 434
Temperature: 1.150000
Total energy: -517.309731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.309731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.139318 (E_RNA)
where:
Base-Base interactions energy: -372.050
where: short stacking energy: -145.013
Base-Backbone interact. energy: -0.006
local terms energy: -146.082874
where:
bonds (distance) C4'-P energy: -24.214
bonds (distance) P-C4' energy: -26.112
flat angles C4'-P-C4' energy: -29.677
flat angles P-C4'-P energy: -20.748
tors. eta vs tors. theta energy: -45.332
Dist. restrs. and SS energy: 0.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 434
Temperature: 1.200000
Total energy: -516.327419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.327419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.167404 (E_RNA)
where:
Base-Base interactions energy: -369.035
where: short stacking energy: -141.898
Base-Backbone interact. energy: -0.005
local terms energy: -148.127118
where:
bonds (distance) C4'-P energy: -23.029
bonds (distance) P-C4' energy: -25.917
flat angles C4'-P-C4' energy: -30.924
flat angles P-C4'-P energy: -20.455
tors. eta vs tors. theta energy: -47.802
Dist. restrs. and SS energy: 0.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 434
Temperature: 1.250000
Total energy: -498.997079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.997079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.687590 (E_RNA)
where:
Base-Base interactions energy: -372.509
where: short stacking energy: -142.776
Base-Backbone interact. energy: -0.175
local terms energy: -127.546488
where:
bonds (distance) C4'-P energy: -15.748
bonds (distance) P-C4' energy: -16.742
flat angles C4'-P-C4' energy: -28.219
flat angles P-C4'-P energy: -20.297
tors. eta vs tors. theta energy: -46.540
Dist. restrs. and SS energy: 0.691 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 434
Temperature: 1.300000
Total energy: -501.215550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.215550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.487896 (E_RNA)
where:
Base-Base interactions energy: -364.730
where: short stacking energy: -144.473
Base-Backbone interact. energy: -0.002
local terms energy: -136.755842
where:
bonds (distance) C4'-P energy: -19.392
bonds (distance) P-C4' energy: -25.153
flat angles C4'-P-C4' energy: -23.102
flat angles P-C4'-P energy: -24.030
tors. eta vs tors. theta energy: -45.079
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 434
Temperature: 1.350000
Total energy: -502.757253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.757253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.293753 (E_RNA)
where:
Base-Base interactions energy: -371.600
where: short stacking energy: -150.108
Base-Backbone interact. energy: -0.735
local terms energy: -131.288831
where:
bonds (distance) C4'-P energy: -20.081
bonds (distance) P-C4' energy: -20.195
flat angles C4'-P-C4' energy: -32.346
flat angles P-C4'-P energy: -14.405
tors. eta vs tors. theta energy: -44.262
Dist. restrs. and SS energy: 0.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 435
Temperature: 0.900000
Total energy: -563.158627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.158627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.323220 (E_RNA)
where:
Base-Base interactions energy: -395.846
where: short stacking energy: -153.164
Base-Backbone interact. energy: -0.207
local terms energy: -167.270792
where:
bonds (distance) C4'-P energy: -28.549
bonds (distance) P-C4' energy: -28.014
flat angles C4'-P-C4' energy: -34.305
flat angles P-C4'-P energy: -27.235
tors. eta vs tors. theta energy: -49.167
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 435
Temperature: 0.950000
Total energy: -551.039017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.039017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.600925 (E_RNA)
where:
Base-Base interactions energy: -393.565
where: short stacking energy: -154.076
Base-Backbone interact. energy: -0.284
local terms energy: -157.752024
where:
bonds (distance) C4'-P energy: -29.423
bonds (distance) P-C4' energy: -24.743
flat angles C4'-P-C4' energy: -29.778
flat angles P-C4'-P energy: -25.633
tors. eta vs tors. theta energy: -48.175
Dist. restrs. and SS energy: 0.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 435
Temperature: 1.000000
Total energy: -550.974873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.974873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.061008 (E_RNA)
where:
Base-Base interactions energy: -393.562
where: short stacking energy: -152.518
Base-Backbone interact. energy: 0.062
local terms energy: -157.561139
where:
bonds (distance) C4'-P energy: -21.846
bonds (distance) P-C4' energy: -28.598
flat angles C4'-P-C4' energy: -31.456
flat angles P-C4'-P energy: -26.056
tors. eta vs tors. theta energy: -49.605
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: 4, replica: 2
=====================================
Write number: 435
Temperature: 1.050000
Total energy: -536.665770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.665770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.038828 (E_RNA)
where:
Base-Base interactions energy: -386.924
where: short stacking energy: -154.492
Base-Backbone interact. energy: -0.128
local terms energy: -149.986996
where:
bonds (distance) C4'-P energy: -25.807
bonds (distance) P-C4' energy: -23.923
flat angles C4'-P-C4' energy: -32.056
flat angles P-C4'-P energy: -22.222
tors. eta vs tors. theta energy: -45.980
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 435
Temperature: 1.100000
Total energy: -541.591715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.591715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.900258 (E_RNA)
where:
Base-Base interactions energy: -393.972
where: short stacking energy: -153.301
Base-Backbone interact. energy: -0.001
local terms energy: -149.180591
where:
bonds (distance) C4'-P energy: -24.135
bonds (distance) P-C4' energy: -30.055
flat angles C4'-P-C4' energy: -28.909
flat angles P-C4'-P energy: -18.053
tors. eta vs tors. theta energy: -48.029
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.253 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 435
Temperature: 1.150000
Total energy: -531.450569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.450569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.248337 (E_RNA)
where:
Base-Base interactions energy: -384.388
where: short stacking energy: -152.040
Base-Backbone interact. energy: -0.021
local terms energy: -147.838451
where:
bonds (distance) C4'-P energy: -27.848
bonds (distance) P-C4' energy: -22.485
flat angles C4'-P-C4' energy: -32.485
flat angles P-C4'-P energy: -18.335
tors. eta vs tors. theta energy: -46.684
Dist. restrs. and SS energy: 0.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 435
Temperature: 1.200000
Total energy: -521.940763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.940763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.139535 (E_RNA)
where:
Base-Base interactions energy: -379.031
where: short stacking energy: -145.962
Base-Backbone interact. energy: -0.513
local terms energy: -142.595524
where:
bonds (distance) C4'-P energy: -21.673
bonds (distance) P-C4' energy: -23.768
flat angles C4'-P-C4' energy: -31.085
flat angles P-C4'-P energy: -18.390
tors. eta vs tors. theta energy: -47.679
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 435
Temperature: 1.250000
Total energy: -503.767691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.767691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.186621 (E_RNA)
where:
Base-Base interactions energy: -369.955
where: short stacking energy: -144.854
Base-Backbone interact. energy: -0.033
local terms energy: -134.199030
where:
bonds (distance) C4'-P energy: -21.873
bonds (distance) P-C4' energy: -15.550
flat angles C4'-P-C4' energy: -30.435
flat angles P-C4'-P energy: -18.763
tors. eta vs tors. theta energy: -47.578
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 435
Temperature: 1.300000
Total energy: -497.458273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.458273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.248448 (E_RNA)
where:
Base-Base interactions energy: -355.623
where: short stacking energy: -140.583
Base-Backbone interact. energy: -0.133
local terms energy: -142.492091
where:
bonds (distance) C4'-P energy: -28.847
bonds (distance) P-C4' energy: -16.675
flat angles C4'-P-C4' energy: -33.114
flat angles P-C4'-P energy: -18.335
tors. eta vs tors. theta energy: -45.520
Dist. restrs. and SS energy: 0.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 435
Temperature: 1.350000
Total energy: -485.666182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.666182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.067029 (E_RNA)
where:
Base-Base interactions energy: -351.627
where: short stacking energy: -127.447
Base-Backbone interact. energy: -0.001
local terms energy: -135.096029
where:
bonds (distance) C4'-P energy: -22.151
bonds (distance) P-C4' energy: -24.267
flat angles C4'-P-C4' energy: -28.988
flat angles P-C4'-P energy: -14.502
tors. eta vs tors. theta energy: -45.187
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 436
Temperature: 0.900000
Total energy: -563.776389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.776389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.925820 (E_RNA)
where:
Base-Base interactions energy: -404.111
where: short stacking energy: -156.180
Base-Backbone interact. energy: -0.001
local terms energy: -159.973274
where:
bonds (distance) C4'-P energy: -25.813
bonds (distance) P-C4' energy: -23.970
flat angles C4'-P-C4' energy: -32.382
flat angles P-C4'-P energy: -26.785
tors. eta vs tors. theta energy: -51.023
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 436
Temperature: 0.950000
Total energy: -557.337706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.337706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.424381 (E_RNA)
where:
Base-Base interactions energy: -403.010
where: short stacking energy: -156.861
Base-Backbone interact. energy: -0.001
local terms energy: -154.413474
where:
bonds (distance) C4'-P energy: -28.443
bonds (distance) P-C4' energy: -19.068
flat angles C4'-P-C4' energy: -33.627
flat angles P-C4'-P energy: -25.323
tors. eta vs tors. theta energy: -47.952
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: 3, replica: 2
=====================================
Write number: 436
Temperature: 1.000000
Total energy: -549.421590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.421590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.599327 (E_RNA)
where:
Base-Base interactions energy: -393.297
where: short stacking energy: -156.277
Base-Backbone interact. energy: -0.239
local terms energy: -156.063043
where:
bonds (distance) C4'-P energy: -23.945
bonds (distance) P-C4' energy: -23.304
flat angles C4'-P-C4' energy: -33.043
flat angles P-C4'-P energy: -26.719
tors. eta vs tors. theta energy: -49.052
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 436
Temperature: 1.050000
Total energy: -535.744817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.744817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.309034 (E_RNA)
where:
Base-Base interactions energy: -381.181
where: short stacking energy: -143.447
Base-Backbone interact. energy: -0.000
local terms energy: -155.127568
where:
bonds (distance) C4'-P energy: -25.571
bonds (distance) P-C4' energy: -26.741
flat angles C4'-P-C4' energy: -32.742
flat angles P-C4'-P energy: -25.804
tors. eta vs tors. theta energy: -44.269
Dist. restrs. and SS energy: 0.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 436
Temperature: 1.100000
Total energy: -528.498380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.498380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.926851 (E_RNA)
where:
Base-Base interactions energy: -382.994
where: short stacking energy: -148.690
Base-Backbone interact. energy: -0.001
local terms energy: -145.931596
where:
bonds (distance) C4'-P energy: -22.241
bonds (distance) P-C4' energy: -23.671
flat angles C4'-P-C4' energy: -29.979
flat angles P-C4'-P energy: -23.089
tors. eta vs tors. theta energy: -46.952
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 436
Temperature: 1.150000
Total energy: -526.716563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.716563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.844957 (E_RNA)
where:
Base-Base interactions energy: -378.309
where: short stacking energy: -145.842
Base-Backbone interact. energy: -0.016
local terms energy: -148.553775
where:
bonds (distance) C4'-P energy: -26.243
bonds (distance) P-C4' energy: -27.718
flat angles C4'-P-C4' energy: -29.057
flat angles P-C4'-P energy: -22.396
tors. eta vs tors. theta energy: -43.139
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 436
Temperature: 1.200000
Total energy: -521.685499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.685499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.035912 (E_RNA)
where:
Base-Base interactions energy: -373.279
where: short stacking energy: -149.012
Base-Backbone interact. energy: -0.001
local terms energy: -148.755894
where:
bonds (distance) C4'-P energy: -25.993
bonds (distance) P-C4' energy: -25.251
flat angles C4'-P-C4' energy: -30.310
flat angles P-C4'-P energy: -19.394
tors. eta vs tors. theta energy: -47.809
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 436
Temperature: 1.250000
Total energy: -500.944849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.944849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.649430 (E_RNA)
where:
Base-Base interactions energy: -369.132
where: short stacking energy: -142.473
Base-Backbone interact. energy: -0.018
local terms energy: -132.499388
where:
bonds (distance) C4'-P energy: -17.368
bonds (distance) P-C4' energy: -24.040
flat angles C4'-P-C4' energy: -26.401
flat angles P-C4'-P energy: -18.129
tors. eta vs tors. theta energy: -46.562
Dist. restrs. and SS energy: 0.705 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 436
Temperature: 1.300000
Total energy: -491.467494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.467494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.951856 (E_RNA)
where:
Base-Base interactions energy: -366.892
where: short stacking energy: -137.134
Base-Backbone interact. energy: -0.078
local terms energy: -124.982241
where:
bonds (distance) C4'-P energy: -21.101
bonds (distance) P-C4' energy: -24.164
flat angles C4'-P-C4' energy: -28.021
flat angles P-C4'-P energy: -7.684
tors. eta vs tors. theta energy: -44.012
Dist. restrs. and SS energy: 0.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 436
Temperature: 1.350000
Total energy: -500.806071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.806071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.967701 (E_RNA)
where:
Base-Base interactions energy: -358.832
where: short stacking energy: -128.365
Base-Backbone interact. energy: -0.002
local terms energy: -142.133357
where:
bonds (distance) C4'-P energy: -22.537
bonds (distance) P-C4' energy: -24.841
flat angles C4'-P-C4' energy: -27.317
flat angles P-C4'-P energy: -20.404
tors. eta vs tors. theta energy: -47.035
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: 1, replica: 1
=====================================
Write number: 437
Temperature: 0.900000
Total energy: -565.591522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.591522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.671567 (E_RNA)
where:
Base-Base interactions energy: -402.915
where: short stacking energy: -156.987
Base-Backbone interact. energy: -0.173
local terms energy: -162.583808
where:
bonds (distance) C4'-P energy: -29.668
bonds (distance) P-C4' energy: -28.737
flat angles C4'-P-C4' energy: -35.760
flat angles P-C4'-P energy: -20.638
tors. eta vs tors. theta energy: -47.781
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 437
Temperature: 0.950000
Total energy: -562.387638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.387638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.544370 (E_RNA)
where:
Base-Base interactions energy: -396.125
where: short stacking energy: -158.286
Base-Backbone interact. energy: -0.007
local terms energy: -166.823505
where:
bonds (distance) C4'-P energy: -27.114
bonds (distance) P-C4' energy: -32.615
flat angles C4'-P-C4' energy: -32.936
flat angles P-C4'-P energy: -22.606
tors. eta vs tors. theta energy: -51.553
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 437
Temperature: 1.000000
Total energy: -551.083092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.083092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.255777 (E_RNA)
where:
Base-Base interactions energy: -397.463
where: short stacking energy: -157.076
Base-Backbone interact. energy: -0.011
local terms energy: -153.781898
where:
bonds (distance) C4'-P energy: -24.982
bonds (distance) P-C4' energy: -28.594
flat angles C4'-P-C4' energy: -36.142
flat angles P-C4'-P energy: -17.483
tors. eta vs tors. theta energy: -46.580
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 437
Temperature: 1.050000
Total energy: -536.471316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.471316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.795481 (E_RNA)
where:
Base-Base interactions energy: -377.771
where: short stacking energy: -149.501
Base-Backbone interact. energy: -0.582
local terms energy: -158.442313
where:
bonds (distance) C4'-P energy: -27.092
bonds (distance) P-C4' energy: -27.135
flat angles C4'-P-C4' energy: -33.744
flat angles P-C4'-P energy: -24.933
tors. eta vs tors. theta energy: -45.538
Dist. restrs. and SS energy: 0.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 437
Temperature: 1.100000
Total energy: -530.867102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.867102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.045818 (E_RNA)
where:
Base-Base interactions energy: -381.674
where: short stacking energy: -146.487
Base-Backbone interact. energy: 0.094
local terms energy: -151.351474
where:
bonds (distance) C4'-P energy: -24.360
bonds (distance) P-C4' energy: -31.777
flat angles C4'-P-C4' energy: -34.663
flat angles P-C4'-P energy: -18.380
tors. eta vs tors. theta energy: -42.172
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.886 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 437
Temperature: 1.150000
Total energy: -541.202754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.202754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.644869 (E_RNA)
where:
Base-Base interactions energy: -386.020
where: short stacking energy: -155.394
Base-Backbone interact. energy: -0.005
local terms energy: -155.619307
where:
bonds (distance) C4'-P energy: -21.851
bonds (distance) P-C4' energy: -32.655
flat angles C4'-P-C4' energy: -29.787
flat angles P-C4'-P energy: -23.405
tors. eta vs tors. theta energy: -47.922
Dist. restrs. and SS energy: 0.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 437
Temperature: 1.200000
Total energy: -511.397609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.397609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.712822 (E_RNA)
where:
Base-Base interactions energy: -371.290
where: short stacking energy: -144.035
Base-Backbone interact. energy: 0.443
local terms energy: -140.865398
where:
bonds (distance) C4'-P energy: -21.756
bonds (distance) P-C4' energy: -22.862
flat angles C4'-P-C4' energy: -30.775
flat angles P-C4'-P energy: -20.822
tors. eta vs tors. theta energy: -44.649
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 437
Temperature: 1.250000
Total energy: -516.437694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.437694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.303919 (E_RNA)
where:
Base-Base interactions energy: -380.295
where: short stacking energy: -147.667
Base-Backbone interact. energy: 0.254
local terms energy: -137.262226
where:
bonds (distance) C4'-P energy: -20.147
bonds (distance) P-C4' energy: -25.815
flat angles C4'-P-C4' energy: -26.090
flat angles P-C4'-P energy: -19.850
tors. eta vs tors. theta energy: -45.359
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: 9, replica: 4
=====================================
Write number: 437
Temperature: 1.300000
Total energy: -516.321860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.321860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.529886 (E_RNA)
where:
Base-Base interactions energy: -374.600
where: short stacking energy: -148.342
Base-Backbone interact. energy: -0.197
local terms energy: -141.732575
where:
bonds (distance) C4'-P energy: -23.504
bonds (distance) P-C4' energy: -22.660
flat angles C4'-P-C4' energy: -26.392
flat angles P-C4'-P energy: -21.221
tors. eta vs tors. theta energy: -47.956
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 437
Temperature: 1.350000
Total energy: -483.015696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.015696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.856915 (E_RNA)
where:
Base-Base interactions energy: -345.970
where: short stacking energy: -124.499
Base-Backbone interact. energy: -0.003
local terms energy: -137.883847
where:
bonds (distance) C4'-P energy: -17.380
bonds (distance) P-C4' energy: -27.889
flat angles C4'-P-C4' energy: -27.601
flat angles P-C4'-P energy: -22.202
tors. eta vs tors. theta energy: -42.813
Dist. restrs. and SS energy: 0.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 438
Temperature: 0.900000
Total energy: -562.601231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.601231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.856563 (E_RNA)
where:
Base-Base interactions energy: -400.225
where: short stacking energy: -158.520
Base-Backbone interact. energy: -0.122
local terms energy: -162.509119
where:
bonds (distance) C4'-P energy: -29.682
bonds (distance) P-C4' energy: -26.990
flat angles C4'-P-C4' energy: -32.883
flat angles P-C4'-P energy: -22.448
tors. eta vs tors. theta energy: -50.505
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 438
Temperature: 0.950000
Total energy: -555.860365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.860365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.144205 (E_RNA)
where:
Base-Base interactions energy: -398.640
where: short stacking energy: -153.822
Base-Backbone interact. energy: -0.003
local terms energy: -157.501510
where:
bonds (distance) C4'-P energy: -26.418
bonds (distance) P-C4' energy: -25.341
flat angles C4'-P-C4' energy: -31.588
flat angles P-C4'-P energy: -24.803
tors. eta vs tors. theta energy: -49.352
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 438
Temperature: 1.000000
Total energy: -559.647223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.647223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.924416 (E_RNA)
where:
Base-Base interactions energy: -393.497
where: short stacking energy: -161.477
Base-Backbone interact. energy: -0.000
local terms energy: -166.427145
where:
bonds (distance) C4'-P energy: -28.437
bonds (distance) P-C4' energy: -29.367
flat angles C4'-P-C4' energy: -36.064
flat angles P-C4'-P energy: -25.981
tors. eta vs tors. theta energy: -46.578
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 438
Temperature: 1.050000
Total energy: -555.384414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.384414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.856381 (E_RNA)
where:
Base-Base interactions energy: -404.817
where: short stacking energy: -159.575
Base-Backbone interact. energy: -0.123
local terms energy: -150.916072
where:
bonds (distance) C4'-P energy: -25.283
bonds (distance) P-C4' energy: -24.593
flat angles C4'-P-C4' energy: -31.490
flat angles P-C4'-P energy: -23.335
tors. eta vs tors. theta energy: -46.215
Dist. restrs. and SS energy: 0.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 438
Temperature: 1.100000
Total energy: -533.192221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.192221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.423556 (E_RNA)
where:
Base-Base interactions energy: -378.937
where: short stacking energy: -146.719
Base-Backbone interact. energy: -0.004
local terms energy: -154.482262
where:
bonds (distance) C4'-P energy: -22.631
bonds (distance) P-C4' energy: -27.795
flat angles C4'-P-C4' energy: -28.916
flat angles P-C4'-P energy: -27.014
tors. eta vs tors. theta energy: -48.127
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 438
Temperature: 1.150000
Total energy: -518.919784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.919784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.136546 (E_RNA)
where:
Base-Base interactions energy: -377.628
where: short stacking energy: -145.730
Base-Backbone interact. energy: -0.025
local terms energy: -141.483270
where:
bonds (distance) C4'-P energy: -18.104
bonds (distance) P-C4' energy: -24.482
flat angles C4'-P-C4' energy: -32.547
flat angles P-C4'-P energy: -21.403
tors. eta vs tors. theta energy: -44.947
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 438
Temperature: 1.200000
Total energy: -517.322770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.322770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.572083 (E_RNA)
where:
Base-Base interactions energy: -371.922
where: short stacking energy: -146.944
Base-Backbone interact. energy: -0.018
local terms energy: -145.632344
where:
bonds (distance) C4'-P energy: -18.228
bonds (distance) P-C4' energy: -26.005
flat angles C4'-P-C4' energy: -30.239
flat angles P-C4'-P energy: -23.766
tors. eta vs tors. theta energy: -47.394
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 438
Temperature: 1.250000
Total energy: -504.865933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.865933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.501414 (E_RNA)
where:
Base-Base interactions energy: -364.830
where: short stacking energy: -140.443
Base-Backbone interact. energy: -0.008
local terms energy: -140.684461
where:
bonds (distance) C4'-P energy: -26.235
bonds (distance) P-C4' energy: -17.257
flat angles C4'-P-C4' energy: -31.528
flat angles P-C4'-P energy: -21.422
tors. eta vs tors. theta energy: -44.243
Dist. restrs. and SS energy: 0.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 438
Temperature: 1.300000
Total energy: -498.058787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.058787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.022600 (E_RNA)
where:
Base-Base interactions energy: -359.914
where: short stacking energy: -140.045
Base-Backbone interact. energy: -0.025
local terms energy: -139.083920
where:
bonds (distance) C4'-P energy: -26.703
bonds (distance) P-C4' energy: -24.999
flat angles C4'-P-C4' energy: -24.149
flat angles P-C4'-P energy: -19.439
tors. eta vs tors. theta energy: -43.794
Dist. restrs. and SS energy: 0.964 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 438
Temperature: 1.350000
Total energy: -483.215203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.215203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.609753 (E_RNA)
where:
Base-Base interactions energy: -362.762
where: short stacking energy: -140.023
Base-Backbone interact. energy: -0.032
local terms energy: -121.723047
where:
bonds (distance) C4'-P energy: -23.333
bonds (distance) P-C4' energy: -18.459
flat angles C4'-P-C4' energy: -26.736
flat angles P-C4'-P energy: -11.792
tors. eta vs tors. theta energy: -41.404
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.907 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 439
Temperature: 0.900000
Total energy: -565.662129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.662129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.041888 (E_RNA)
where:
Base-Base interactions energy: -404.527
where: short stacking energy: -155.463
Base-Backbone interact. energy: -0.296
local terms energy: -161.708030
where:
bonds (distance) C4'-P energy: -32.841
bonds (distance) P-C4' energy: -23.870
flat angles C4'-P-C4' energy: -31.655
flat angles P-C4'-P energy: -24.759
tors. eta vs tors. theta energy: -48.583
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 439
Temperature: 0.950000
Total energy: -563.124129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.124129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.395052 (E_RNA)
where:
Base-Base interactions energy: -399.307
where: short stacking energy: -156.674
Base-Backbone interact. energy: -0.270
local terms energy: -163.818422
where:
bonds (distance) C4'-P energy: -25.036
bonds (distance) P-C4' energy: -32.164
flat angles C4'-P-C4' energy: -33.150
flat angles P-C4'-P energy: -23.241
tors. eta vs tors. theta energy: -50.227
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 439
Temperature: 1.000000
Total energy: -556.072131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.072131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.395330 (E_RNA)
where:
Base-Base interactions energy: -406.219
where: short stacking energy: -163.346
Base-Backbone interact. energy: -0.009
local terms energy: -150.677632
where:
bonds (distance) C4'-P energy: -23.999
bonds (distance) P-C4' energy: -26.406
flat angles C4'-P-C4' energy: -27.175
flat angles P-C4'-P energy: -25.017
tors. eta vs tors. theta energy: -48.081
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 439
Temperature: 1.050000
Total energy: -533.410495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.410495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.588340 (E_RNA)
where:
Base-Base interactions energy: -387.971
where: short stacking energy: -148.750
Base-Backbone interact. energy: 0.399
local terms energy: -146.015805
where:
bonds (distance) C4'-P energy: -25.540
bonds (distance) P-C4' energy: -24.249
flat angles C4'-P-C4' energy: -29.788
flat angles P-C4'-P energy: -19.356
tors. eta vs tors. theta energy: -47.083
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 439
Temperature: 1.100000
Total energy: -539.143487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.143487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.579600 (E_RNA)
where:
Base-Base interactions energy: -383.802
where: short stacking energy: -144.789
Base-Backbone interact. energy: -0.239
local terms energy: -155.539123
where:
bonds (distance) C4'-P energy: -24.587
bonds (distance) P-C4' energy: -26.754
flat angles C4'-P-C4' energy: -31.014
flat angles P-C4'-P energy: -25.112
tors. eta vs tors. theta energy: -48.073
Dist. restrs. and SS energy: 0.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 439
Temperature: 1.150000
Total energy: -514.725843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.725843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.948189 (E_RNA)
where:
Base-Base interactions energy: -377.071
where: short stacking energy: -147.433
Base-Backbone interact. energy: -0.042
local terms energy: -139.834729
where:
bonds (distance) C4'-P energy: -24.319
bonds (distance) P-C4' energy: -26.636
flat angles C4'-P-C4' energy: -25.166
flat angles P-C4'-P energy: -20.768
tors. eta vs tors. theta energy: -42.946
Dist. restrs. and SS energy: 2.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 439
Temperature: 1.200000
Total energy: -510.644483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.644483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.984453 (E_RNA)
where:
Base-Base interactions energy: -373.574
where: short stacking energy: -149.937
Base-Backbone interact. energy: 0.283
local terms energy: -138.693198
where:
bonds (distance) C4'-P energy: -24.671
bonds (distance) P-C4' energy: -18.343
flat angles C4'-P-C4' energy: -23.671
flat angles P-C4'-P energy: -23.081
tors. eta vs tors. theta energy: -48.927
Dist. restrs. and SS energy: 1.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 439
Temperature: 1.250000
Total energy: -503.528166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.528166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.733406 (E_RNA)
where:
Base-Base interactions energy: -367.492
where: short stacking energy: -143.427
Base-Backbone interact. energy: -0.032
local terms energy: -136.208899
where:
bonds (distance) C4'-P energy: -21.620
bonds (distance) P-C4' energy: -27.621
flat angles C4'-P-C4' energy: -23.863
flat angles P-C4'-P energy: -20.220
tors. eta vs tors. theta energy: -42.885
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 439
Temperature: 1.300000
Total energy: -503.524682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.524682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.755790 (E_RNA)
where:
Base-Base interactions energy: -363.676
where: short stacking energy: -140.904
Base-Backbone interact. energy: -0.164
local terms energy: -139.916600
where:
bonds (distance) C4'-P energy: -27.336
bonds (distance) P-C4' energy: -22.413
flat angles C4'-P-C4' energy: -29.451
flat angles P-C4'-P energy: -20.867
tors. eta vs tors. theta energy: -39.850
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 439
Temperature: 1.350000
Total energy: -476.656201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.656201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.388027 (E_RNA)
where:
Base-Base interactions energy: -332.576
where: short stacking energy: -123.805
Base-Backbone interact. energy: 0.704
local terms energy: -145.516249
where:
bonds (distance) C4'-P energy: -26.819
bonds (distance) P-C4' energy: -25.747
flat angles C4'-P-C4' energy: -29.976
flat angles P-C4'-P energy: -17.226
tors. eta vs tors. theta energy: -45.749
Dist. restrs. and SS energy: 0.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 440
Temperature: 0.900000
Total energy: -567.607212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.607212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.987405 (E_RNA)
where:
Base-Base interactions energy: -402.338
where: short stacking energy: -162.776
Base-Backbone interact. energy: -0.004
local terms energy: -165.928843
where:
bonds (distance) C4'-P energy: -26.548
bonds (distance) P-C4' energy: -29.061
flat angles C4'-P-C4' energy: -33.490
flat angles P-C4'-P energy: -27.233
tors. eta vs tors. theta energy: -49.597
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 440
Temperature: 0.950000
Total energy: -555.633660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.633660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.088058 (E_RNA)
where:
Base-Base interactions energy: -398.523
where: short stacking energy: -159.370
Base-Backbone interact. energy: -0.219
local terms energy: -157.345480
where:
bonds (distance) C4'-P energy: -31.120
bonds (distance) P-C4' energy: -26.662
flat angles C4'-P-C4' energy: -32.997
flat angles P-C4'-P energy: -24.302
tors. eta vs tors. theta energy: -42.264
Dist. restrs. and SS energy: 0.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 440
Temperature: 1.000000
Total energy: -547.967422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.967422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.392538 (E_RNA)
where:
Base-Base interactions energy: -391.601
where: short stacking energy: -149.898
Base-Backbone interact. energy: 1.824
local terms energy: -158.615466
where:
bonds (distance) C4'-P energy: -27.011
bonds (distance) P-C4' energy: -28.257
flat angles C4'-P-C4' energy: -31.336
flat angles P-C4'-P energy: -23.874
tors. eta vs tors. theta energy: -48.138
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 440
Temperature: 1.050000
Total energy: -536.616746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.616746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.932147 (E_RNA)
where:
Base-Base interactions energy: -390.155
where: short stacking energy: -151.846
Base-Backbone interact. energy: -0.023
local terms energy: -146.753190
where:
bonds (distance) C4'-P energy: -21.943
bonds (distance) P-C4' energy: -26.945
flat angles C4'-P-C4' energy: -32.104
flat angles P-C4'-P energy: -17.144
tors. eta vs tors. theta energy: -48.617
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 440
Temperature: 1.100000
Total energy: -537.427794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.427794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.824370 (E_RNA)
where:
Base-Base interactions energy: -381.675
where: short stacking energy: -152.979
Base-Backbone interact. energy: -0.001
local terms energy: -156.149147
where:
bonds (distance) C4'-P energy: -28.052
bonds (distance) P-C4' energy: -23.248
flat angles C4'-P-C4' energy: -35.122
flat angles P-C4'-P energy: -20.741
tors. eta vs tors. theta energy: -48.987
Dist. restrs. and SS energy: 0.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 440
Temperature: 1.150000
Total energy: -519.789641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.789641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.143927 (E_RNA)
where:
Base-Base interactions energy: -375.576
where: short stacking energy: -142.602
Base-Backbone interact. energy: -0.002
local terms energy: -144.565706
where:
bonds (distance) C4'-P energy: -24.395
bonds (distance) P-C4' energy: -24.074
flat angles C4'-P-C4' energy: -30.617
flat angles P-C4'-P energy: -20.093
tors. eta vs tors. theta energy: -45.387
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 440
Temperature: 1.200000
Total energy: -525.583142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.583142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.171579 (E_RNA)
where:
Base-Base interactions energy: -384.107
where: short stacking energy: -155.706
Base-Backbone interact. energy: -0.004
local terms energy: -142.061227
where:
bonds (distance) C4'-P energy: -22.819
bonds (distance) P-C4' energy: -20.940
flat angles C4'-P-C4' energy: -30.835
flat angles P-C4'-P energy: -18.020
tors. eta vs tors. theta energy: -49.447
Dist. restrs. and SS energy: 0.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 440
Temperature: 1.250000
Total energy: -511.984175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.984175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.248327 (E_RNA)
where:
Base-Base interactions energy: -367.182
where: short stacking energy: -144.608
Base-Backbone interact. energy: 0.513
local terms energy: -145.579938
where:
bonds (distance) C4'-P energy: -23.910
bonds (distance) P-C4' energy: -20.478
flat angles C4'-P-C4' energy: -30.031
flat angles P-C4'-P energy: -24.481
tors. eta vs tors. theta energy: -46.680
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 440
Temperature: 1.300000
Total energy: -505.063494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.063494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.103819 (E_RNA)
where:
Base-Base interactions energy: -374.583
where: short stacking energy: -147.054
Base-Backbone interact. energy: -0.004
local terms energy: -130.517094
where:
bonds (distance) C4'-P energy: -23.956
bonds (distance) P-C4' energy: -22.161
flat angles C4'-P-C4' energy: -22.571
flat angles P-C4'-P energy: -19.761
tors. eta vs tors. theta energy: -42.067
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: 10, replica: 4
=====================================
Write number: 440
Temperature: 1.350000
Total energy: -464.714751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.714751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.065806 (E_RNA)
where:
Base-Base interactions energy: -324.073
where: short stacking energy: -122.590
Base-Backbone interact. energy: -0.006
local terms energy: -142.256171
where:
bonds (distance) C4'-P energy: -26.259
bonds (distance) P-C4' energy: -22.874
flat angles C4'-P-C4' energy: -29.492
flat angles P-C4'-P energy: -22.241
tors. eta vs tors. theta energy: -41.390
Dist. restrs. and SS energy: 1.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 441
Temperature: 0.900000
Total energy: -562.338815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.338815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.394836 (E_RNA)
where:
Base-Base interactions energy: -399.276
where: short stacking energy: -157.871
Base-Backbone interact. energy: -0.001
local terms energy: -163.117270
where:
bonds (distance) C4'-P energy: -26.827
bonds (distance) P-C4' energy: -27.715
flat angles C4'-P-C4' energy: -31.471
flat angles P-C4'-P energy: -26.624
tors. eta vs tors. theta energy: -50.481
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 441
Temperature: 0.950000
Total energy: -555.466579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.466579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.702420 (E_RNA)
where:
Base-Base interactions energy: -398.287
where: short stacking energy: -157.640
Base-Backbone interact. energy: 0.186
local terms energy: -159.619444
where:
bonds (distance) C4'-P energy: -26.615
bonds (distance) P-C4' energy: -27.487
flat angles C4'-P-C4' energy: -32.697
flat angles P-C4'-P energy: -25.094
tors. eta vs tors. theta energy: -47.727
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.018 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 441
Temperature: 1.000000
Total energy: -565.265224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.265224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.988258 (E_RNA)
where:
Base-Base interactions energy: -394.105
where: short stacking energy: -162.922
Base-Backbone interact. energy: -0.003
local terms energy: -173.357591
where:
bonds (distance) C4'-P energy: -30.082
bonds (distance) P-C4' energy: -34.052
flat angles C4'-P-C4' energy: -33.205
flat angles P-C4'-P energy: -24.790
tors. eta vs tors. theta energy: -51.229
Dist. restrs. and SS energy: 0.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.477 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 441
Temperature: 1.050000
Total energy: -544.573851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.573851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.899525 (E_RNA)
where:
Base-Base interactions energy: -391.875
where: short stacking energy: -160.888
Base-Backbone interact. energy: 0.485
local terms energy: -153.510033
where:
bonds (distance) C4'-P energy: -21.206
bonds (distance) P-C4' energy: -26.074
flat angles C4'-P-C4' energy: -31.503
flat angles P-C4'-P energy: -24.231
tors. eta vs tors. theta energy: -50.495
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 441
Temperature: 1.100000
Total energy: -527.555538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.555538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.918116 (E_RNA)
where:
Base-Base interactions energy: -376.044
where: short stacking energy: -148.605
Base-Backbone interact. energy: -0.021
local terms energy: -151.852590
where:
bonds (distance) C4'-P energy: -24.967
bonds (distance) P-C4' energy: -28.295
flat angles C4'-P-C4' energy: -27.095
flat angles P-C4'-P energy: -22.561
tors. eta vs tors. theta energy: -48.936
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 441
Temperature: 1.150000
Total energy: -531.001120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.001120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.210564 (E_RNA)
where:
Base-Base interactions energy: -376.162
where: short stacking energy: -139.958
Base-Backbone interact. energy: -0.002
local terms energy: -155.047125
where:
bonds (distance) C4'-P energy: -27.269
bonds (distance) P-C4' energy: -25.691
flat angles C4'-P-C4' energy: -29.977
flat angles P-C4'-P energy: -26.245
tors. eta vs tors. theta energy: -45.864
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 441
Temperature: 1.200000
Total energy: -515.351526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.351526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.781489 (E_RNA)
where:
Base-Base interactions energy: -372.526
where: short stacking energy: -143.481
Base-Backbone interact. energy: -0.015
local terms energy: -144.700381
where:
bonds (distance) C4'-P energy: -19.510
bonds (distance) P-C4' energy: -28.450
flat angles C4'-P-C4' energy: -29.804
flat angles P-C4'-P energy: -19.725
tors. eta vs tors. theta energy: -47.212
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.460 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 441
Temperature: 1.250000
Total energy: -496.793241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.793241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.733708 (E_RNA)
where:
Base-Base interactions energy: -350.590
where: short stacking energy: -138.491
Base-Backbone interact. energy: -0.015
local terms energy: -147.569814
where:
bonds (distance) C4'-P energy: -22.457
bonds (distance) P-C4' energy: -28.268
flat angles C4'-P-C4' energy: -27.443
flat angles P-C4'-P energy: -23.559
tors. eta vs tors. theta energy: -45.843
Dist. restrs. and SS energy: 0.940 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 441
Temperature: 1.300000
Total energy: -484.649412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.649412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.045243 (E_RNA)
where:
Base-Base interactions energy: -338.762
where: short stacking energy: -126.601
Base-Backbone interact. energy: -0.107
local terms energy: -146.240081
where:
bonds (distance) C4'-P energy: -27.651
bonds (distance) P-C4' energy: -27.769
flat angles C4'-P-C4' energy: -25.986
flat angles P-C4'-P energy: -22.138
tors. eta vs tors. theta energy: -42.695
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 441
Temperature: 1.350000
Total energy: -474.218712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.218712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.180982 (E_RNA)
where:
Base-Base interactions energy: -346.551
where: short stacking energy: -134.777
Base-Backbone interact. energy: -0.152
local terms energy: -128.477855
where:
bonds (distance) C4'-P energy: -22.444
bonds (distance) P-C4' energy: -25.515
flat angles C4'-P-C4' energy: -29.405
flat angles P-C4'-P energy: -7.249
tors. eta vs tors. theta energy: -43.866
Dist. restrs. and SS energy: 0.962 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 442
Temperature: 0.900000
Total energy: -570.406777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.406777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.648004 (E_RNA)
where:
Base-Base interactions energy: -411.653
where: short stacking energy: -169.842
Base-Backbone interact. energy: -0.001
local terms energy: -160.551780
where:
bonds (distance) C4'-P energy: -19.598
bonds (distance) P-C4' energy: -31.739
flat angles C4'-P-C4' energy: -34.840
flat angles P-C4'-P energy: -25.795
tors. eta vs tors. theta energy: -48.580
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.557 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 442
Temperature: 0.950000
Total energy: -550.398807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.398807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.578444 (E_RNA)
where:
Base-Base interactions energy: -392.119
where: short stacking energy: -159.086
Base-Backbone interact. energy: -0.524
local terms energy: -157.935098
where:
bonds (distance) C4'-P energy: -26.040
bonds (distance) P-C4' energy: -29.592
flat angles C4'-P-C4' energy: -30.905
flat angles P-C4'-P energy: -23.138
tors. eta vs tors. theta energy: -48.259
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 442
Temperature: 1.000000
Total energy: -547.054787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.054787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.463903 (E_RNA)
where:
Base-Base interactions energy: -389.358
where: short stacking energy: -151.147
Base-Backbone interact. energy: -0.647
local terms energy: -157.458311
where:
bonds (distance) C4'-P energy: -26.350
bonds (distance) P-C4' energy: -31.830
flat angles C4'-P-C4' energy: -31.421
flat angles P-C4'-P energy: -20.302
tors. eta vs tors. theta energy: -47.555
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 442
Temperature: 1.050000
Total energy: -541.445387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.445387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.947102 (E_RNA)
where:
Base-Base interactions energy: -389.260
where: short stacking energy: -153.278
Base-Backbone interact. energy: -0.006
local terms energy: -152.680839
where:
bonds (distance) C4'-P energy: -29.083
bonds (distance) P-C4' energy: -25.396
flat angles C4'-P-C4' energy: -27.140
flat angles P-C4'-P energy: -24.644
tors. eta vs tors. theta energy: -46.417
Dist. restrs. and SS energy: 0.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 442
Temperature: 1.100000
Total energy: -534.539360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.539360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.922607 (E_RNA)
where:
Base-Base interactions energy: -381.820
where: short stacking energy: -155.295
Base-Backbone interact. energy: -0.225
local terms energy: -152.877946
where:
bonds (distance) C4'-P energy: -27.003
bonds (distance) P-C4' energy: -26.809
flat angles C4'-P-C4' energy: -29.901
flat angles P-C4'-P energy: -19.758
tors. eta vs tors. theta energy: -49.408
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 442
Temperature: 1.150000
Total energy: -523.467667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.467667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.123671 (E_RNA)
where:
Base-Base interactions energy: -384.159
where: short stacking energy: -146.119
Base-Backbone interact. energy: -0.157
local terms energy: -139.807732
where:
bonds (distance) C4'-P energy: -19.114
bonds (distance) P-C4' energy: -23.731
flat angles C4'-P-C4' energy: -27.139
flat angles P-C4'-P energy: -22.419
tors. eta vs tors. theta energy: -47.404
Dist. restrs. and SS energy: 0.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 442
Temperature: 1.200000
Total energy: -508.265941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.265941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.415688 (E_RNA)
where:
Base-Base interactions energy: -369.630
where: short stacking energy: -144.406
Base-Backbone interact. energy: -0.043
local terms energy: -138.742780
where:
bonds (distance) C4'-P energy: -28.855
bonds (distance) P-C4' energy: -16.486
flat angles C4'-P-C4' energy: -26.153
flat angles P-C4'-P energy: -23.185
tors. eta vs tors. theta energy: -44.063
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 442
Temperature: 1.250000
Total energy: -511.802426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.802426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.255012 (E_RNA)
where:
Base-Base interactions energy: -379.870
where: short stacking energy: -152.487
Base-Backbone interact. energy: -0.070
local terms energy: -132.386622
where:
bonds (distance) C4'-P energy: -19.900
bonds (distance) P-C4' energy: -19.753
flat angles C4'-P-C4' energy: -26.984
flat angles P-C4'-P energy: -18.277
tors. eta vs tors. theta energy: -47.472
Dist. restrs. and SS energy: 0.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 442
Temperature: 1.300000
Total energy: -483.523687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.523687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.708819 (E_RNA)
where:
Base-Base interactions energy: -365.281
where: short stacking energy: -142.028
Base-Backbone interact. energy: -0.031
local terms energy: -118.396363
where:
bonds (distance) C4'-P energy: -17.072
bonds (distance) P-C4' energy: -17.105
flat angles C4'-P-C4' energy: -23.301
flat angles P-C4'-P energy: -14.633
tors. eta vs tors. theta energy: -46.284
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: 10, replica: 5
=====================================
Write number: 442
Temperature: 1.350000
Total energy: -488.356601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.356601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.720985 (E_RNA)
where:
Base-Base interactions energy: -356.775
where: short stacking energy: -128.467
Base-Backbone interact. energy: -0.148
local terms energy: -131.798102
where:
bonds (distance) C4'-P energy: -25.954
bonds (distance) P-C4' energy: -21.483
flat angles C4'-P-C4' energy: -25.421
flat angles P-C4'-P energy: -18.259
tors. eta vs tors. theta energy: -40.681
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 443
Temperature: 0.900000
Total energy: -559.880536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.880536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.037997 (E_RNA)
where:
Base-Base interactions energy: -396.489
where: short stacking energy: -156.564
Base-Backbone interact. energy: -0.026
local terms energy: -163.819306
where:
bonds (distance) C4'-P energy: -27.584
bonds (distance) P-C4' energy: -33.640
flat angles C4'-P-C4' energy: -33.860
flat angles P-C4'-P energy: -21.623
tors. eta vs tors. theta energy: -47.113
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 443
Temperature: 0.950000
Total energy: -568.501532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.501532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.926501 (E_RNA)
where:
Base-Base interactions energy: -399.580
where: short stacking energy: -161.777
Base-Backbone interact. energy: -0.000
local terms energy: -169.346156
where:
bonds (distance) C4'-P energy: -27.650
bonds (distance) P-C4' energy: -29.048
flat angles C4'-P-C4' energy: -37.270
flat angles P-C4'-P energy: -24.840
tors. eta vs tors. theta energy: -50.537
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 443
Temperature: 1.000000
Total energy: -549.192513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.192513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.356604 (E_RNA)
where:
Base-Base interactions energy: -394.661
where: short stacking energy: -153.271
Base-Backbone interact. energy: -0.017
local terms energy: -154.677940
where:
bonds (distance) C4'-P energy: -23.275
bonds (distance) P-C4' energy: -31.404
flat angles C4'-P-C4' energy: -30.856
flat angles P-C4'-P energy: -19.952
tors. eta vs tors. theta energy: -49.191
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 443
Temperature: 1.050000
Total energy: -542.190094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.190094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.300612 (E_RNA)
where:
Base-Base interactions energy: -387.531
where: short stacking energy: -156.057
Base-Backbone interact. energy: -0.002
local terms energy: -154.923669
where:
bonds (distance) C4'-P energy: -24.327
bonds (distance) P-C4' energy: -32.630
flat angles C4'-P-C4' energy: -30.771
flat angles P-C4'-P energy: -20.927
tors. eta vs tors. theta energy: -46.269
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 443
Temperature: 1.100000
Total energy: -545.105372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.105372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.534925 (E_RNA)
where:
Base-Base interactions energy: -386.905
where: short stacking energy: -154.435
Base-Backbone interact. energy: -0.006
local terms energy: -158.624038
where:
bonds (distance) C4'-P energy: -23.425
bonds (distance) P-C4' energy: -30.872
flat angles C4'-P-C4' energy: -36.124
flat angles P-C4'-P energy: -21.690
tors. eta vs tors. theta energy: -46.514
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 443
Temperature: 1.150000
Total energy: -530.788790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.788790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.084541 (E_RNA)
where:
Base-Base interactions energy: -381.367
where: short stacking energy: -155.016
Base-Backbone interact. energy: -0.001
local terms energy: -149.717160
where:
bonds (distance) C4'-P energy: -18.426
bonds (distance) P-C4' energy: -28.532
flat angles C4'-P-C4' energy: -32.855
flat angles P-C4'-P energy: -24.067
tors. eta vs tors. theta energy: -45.837
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 443
Temperature: 1.200000
Total energy: -524.305793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.305793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.538466 (E_RNA)
where:
Base-Base interactions energy: -378.990
where: short stacking energy: -145.242
Base-Backbone interact. energy: -0.264
local terms energy: -145.284464
where:
bonds (distance) C4'-P energy: -25.597
bonds (distance) P-C4' energy: -25.118
flat angles C4'-P-C4' energy: -30.662
flat angles P-C4'-P energy: -19.372
tors. eta vs tors. theta energy: -44.535
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 443
Temperature: 1.250000
Total energy: -500.332450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.332450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.030435 (E_RNA)
where:
Base-Base interactions energy: -365.352
where: short stacking energy: -141.811
Base-Backbone interact. energy: -0.007
local terms energy: -135.671356
where:
bonds (distance) C4'-P energy: -22.946
bonds (distance) P-C4' energy: -23.941
flat angles C4'-P-C4' energy: -31.060
flat angles P-C4'-P energy: -16.397
tors. eta vs tors. theta energy: -41.327
Dist. restrs. and SS energy: 0.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 443
Temperature: 1.300000
Total energy: -505.012637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.012637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.447814 (E_RNA)
where:
Base-Base interactions energy: -365.214
where: short stacking energy: -146.323
Base-Backbone interact. energy: -0.023
local terms energy: -140.338818
where:
bonds (distance) C4'-P energy: -21.788
bonds (distance) P-C4' energy: -24.308
flat angles C4'-P-C4' energy: -25.068
flat angles P-C4'-P energy: -23.711
tors. eta vs tors. theta energy: -45.464
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 443
Temperature: 1.350000
Total energy: -496.305699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.305699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.638018 (E_RNA)
where:
Base-Base interactions energy: -358.705
where: short stacking energy: -140.199
Base-Backbone interact. energy: -0.024
local terms energy: -138.366172
where:
bonds (distance) C4'-P energy: -20.253
bonds (distance) P-C4' energy: -25.174
flat angles C4'-P-C4' energy: -29.633
flat angles P-C4'-P energy: -18.070
tors. eta vs tors. theta energy: -45.235
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 444
Temperature: 0.900000
Total energy: -563.590773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.590773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.698405 (E_RNA)
where:
Base-Base interactions energy: -399.807
where: short stacking energy: -154.806
Base-Backbone interact. energy: -0.002
local terms energy: -163.889288
where:
bonds (distance) C4'-P energy: -26.483
bonds (distance) P-C4' energy: -30.280
flat angles C4'-P-C4' energy: -34.399
flat angles P-C4'-P energy: -25.664
tors. eta vs tors. theta energy: -47.063
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 444
Temperature: 0.950000
Total energy: -554.133598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.133598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.460688 (E_RNA)
where:
Base-Base interactions energy: -388.336
where: short stacking energy: -156.773
Base-Backbone interact. energy: -0.042
local terms energy: -166.153219
where:
bonds (distance) C4'-P energy: -28.553
bonds (distance) P-C4' energy: -31.149
flat angles C4'-P-C4' energy: -33.948
flat angles P-C4'-P energy: -22.957
tors. eta vs tors. theta energy: -49.546
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 444
Temperature: 1.000000
Total energy: -547.849565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.849565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.252053 (E_RNA)
where:
Base-Base interactions energy: -397.065
where: short stacking energy: -159.536
Base-Backbone interact. energy: -0.010
local terms energy: -151.846769
where:
bonds (distance) C4'-P energy: -25.047
bonds (distance) P-C4' energy: -24.066
flat angles C4'-P-C4' energy: -30.471
flat angles P-C4'-P energy: -26.142
tors. eta vs tors. theta energy: -46.120
Dist. restrs. and SS energy: 0.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 444
Temperature: 1.050000
Total energy: -537.939852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.939852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.189301 (E_RNA)
where:
Base-Base interactions energy: -390.810
where: short stacking energy: -157.276
Base-Backbone interact. energy: -0.008
local terms energy: -147.371548
where:
bonds (distance) C4'-P energy: -21.025
bonds (distance) P-C4' energy: -29.371
flat angles C4'-P-C4' energy: -30.412
flat angles P-C4'-P energy: -18.143
tors. eta vs tors. theta energy: -48.419
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 444
Temperature: 1.100000
Total energy: -521.471865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.471865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.919112 (E_RNA)
where:
Base-Base interactions energy: -379.587
where: short stacking energy: -139.900
Base-Backbone interact. energy: -0.088
local terms energy: -142.868027
where:
bonds (distance) C4'-P energy: -27.864
bonds (distance) P-C4' energy: -19.048
flat angles C4'-P-C4' energy: -31.685
flat angles P-C4'-P energy: -21.336
tors. eta vs tors. theta energy: -42.935
Dist. restrs. and SS energy: 0.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 444
Temperature: 1.150000
Total energy: -523.230439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.230439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.413896 (E_RNA)
where:
Base-Base interactions energy: -372.954
where: short stacking energy: -149.700
Base-Backbone interact. energy: -0.025
local terms energy: -150.434827
where:
bonds (distance) C4'-P energy: -31.365
bonds (distance) P-C4' energy: -23.793
flat angles C4'-P-C4' energy: -26.039
flat angles P-C4'-P energy: -21.819
tors. eta vs tors. theta energy: -47.419
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 444
Temperature: 1.200000
Total energy: -521.391969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.391969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.722669 (E_RNA)
where:
Base-Base interactions energy: -371.471
where: short stacking energy: -152.718
Base-Backbone interact. energy: -0.006
local terms energy: -150.246164
where:
bonds (distance) C4'-P energy: -20.610
bonds (distance) P-C4' energy: -31.780
flat angles C4'-P-C4' energy: -29.953
flat angles P-C4'-P energy: -21.905
tors. eta vs tors. theta energy: -45.998
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 444
Temperature: 1.250000
Total energy: -518.770766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.770766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.930370 (E_RNA)
where:
Base-Base interactions energy: -374.543
where: short stacking energy: -144.145
Base-Backbone interact. energy: -0.157
local terms energy: -144.231099
where:
bonds (distance) C4'-P energy: -27.004
bonds (distance) P-C4' energy: -25.960
flat angles C4'-P-C4' energy: -24.805
flat angles P-C4'-P energy: -19.678
tors. eta vs tors. theta energy: -46.784
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 444
Temperature: 1.300000
Total energy: -491.778654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.778654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.920832 (E_RNA)
where:
Base-Base interactions energy: -363.498
where: short stacking energy: -139.704
Base-Backbone interact. energy: -0.040
local terms energy: -128.557885
where:
bonds (distance) C4'-P energy: -21.893
bonds (distance) P-C4' energy: -20.574
flat angles C4'-P-C4' energy: -22.789
flat angles P-C4'-P energy: -18.661
tors. eta vs tors. theta energy: -44.640
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 444
Temperature: 1.350000
Total energy: -495.289979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.289979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.912282 (E_RNA)
where:
Base-Base interactions energy: -364.279
where: short stacking energy: -142.530
Base-Backbone interact. energy: -0.127
local terms energy: -131.506124
where:
bonds (distance) C4'-P energy: -26.202
bonds (distance) P-C4' energy: -22.460
flat angles C4'-P-C4' energy: -28.825
flat angles P-C4'-P energy: -12.511
tors. eta vs tors. theta energy: -41.509
Dist. restrs. and SS energy: 0.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 445
Temperature: 0.900000
Total energy: -566.341140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.341140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.633842 (E_RNA)
where:
Base-Base interactions energy: -399.568
where: short stacking energy: -156.625
Base-Backbone interact. energy: -0.001
local terms energy: -167.065184
where:
bonds (distance) C4'-P energy: -23.935
bonds (distance) P-C4' energy: -30.811
flat angles C4'-P-C4' energy: -31.987
flat angles P-C4'-P energy: -30.245
tors. eta vs tors. theta energy: -50.088
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 445
Temperature: 0.950000
Total energy: -546.314866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.314866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.469061 (E_RNA)
where:
Base-Base interactions energy: -394.137
where: short stacking energy: -155.409
Base-Backbone interact. energy: -0.017
local terms energy: -152.782682
where:
bonds (distance) C4'-P energy: -25.339
bonds (distance) P-C4' energy: -28.749
flat angles C4'-P-C4' energy: -28.824
flat angles P-C4'-P energy: -24.139
tors. eta vs tors. theta energy: -45.731
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 445
Temperature: 1.000000
Total energy: -553.118162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.118162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.426538 (E_RNA)
where:
Base-Base interactions energy: -386.986
where: short stacking energy: -152.787
Base-Backbone interact. energy: -0.002
local terms energy: -166.438724
where:
bonds (distance) C4'-P energy: -29.503
bonds (distance) P-C4' energy: -33.423
flat angles C4'-P-C4' energy: -29.312
flat angles P-C4'-P energy: -25.937
tors. eta vs tors. theta energy: -48.263
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 445
Temperature: 1.050000
Total energy: -547.763539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.763539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.927544 (E_RNA)
where:
Base-Base interactions energy: -386.428
where: short stacking energy: -154.047
Base-Backbone interact. energy: -0.095
local terms energy: -161.404625
where:
bonds (distance) C4'-P energy: -28.999
bonds (distance) P-C4' energy: -29.371
flat angles C4'-P-C4' energy: -34.369
flat angles P-C4'-P energy: -21.654
tors. eta vs tors. theta energy: -47.012
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 445
Temperature: 1.100000
Total energy: -522.304930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.304930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.083883 (E_RNA)
where:
Base-Base interactions energy: -369.279
where: short stacking energy: -145.531
Base-Backbone interact. energy: -0.762
local terms energy: -153.846064
where:
bonds (distance) C4'-P energy: -30.627
bonds (distance) P-C4' energy: -26.476
flat angles C4'-P-C4' energy: -30.555
flat angles P-C4'-P energy: -25.128
tors. eta vs tors. theta energy: -41.060
Dist. restrs. and SS energy: 0.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.803 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 445
Temperature: 1.150000
Total energy: -538.908648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.908648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.285778 (E_RNA)
where:
Base-Base interactions energy: -381.372
where: short stacking energy: -156.911
Base-Backbone interact. energy: -0.000
local terms energy: -157.913793
where:
bonds (distance) C4'-P energy: -22.356
bonds (distance) P-C4' energy: -30.940
flat angles C4'-P-C4' energy: -31.634
flat angles P-C4'-P energy: -23.334
tors. eta vs tors. theta energy: -49.649
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 445
Temperature: 1.200000
Total energy: -517.349418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.349418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.429645 (E_RNA)
where:
Base-Base interactions energy: -375.735
where: short stacking energy: -147.305
Base-Backbone interact. energy: -0.719
local terms energy: -140.975630
where:
bonds (distance) C4'-P energy: -21.802
bonds (distance) P-C4' energy: -22.201
flat angles C4'-P-C4' energy: -25.599
flat angles P-C4'-P energy: -23.801
tors. eta vs tors. theta energy: -47.573
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 445
Temperature: 1.250000
Total energy: -509.494342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.494342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.007102 (E_RNA)
where:
Base-Base interactions energy: -371.440
where: short stacking energy: -142.819
Base-Backbone interact. energy: -0.003
local terms energy: -138.563996
where:
bonds (distance) C4'-P energy: -22.751
bonds (distance) P-C4' energy: -20.469
flat angles C4'-P-C4' energy: -27.776
flat angles P-C4'-P energy: -24.986
tors. eta vs tors. theta energy: -42.582
Dist. restrs. and SS energy: 0.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 445
Temperature: 1.300000
Total energy: -514.645423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.645423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.861468 (E_RNA)
where:
Base-Base interactions energy: -362.897
where: short stacking energy: -145.268
Base-Backbone interact. energy: -0.155
local terms energy: -151.809305
where:
bonds (distance) C4'-P energy: -26.703
bonds (distance) P-C4' energy: -28.683
flat angles C4'-P-C4' energy: -29.954
flat angles P-C4'-P energy: -19.106
tors. eta vs tors. theta energy: -47.364
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 445
Temperature: 1.350000
Total energy: -480.395476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.395476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.897040 (E_RNA)
where:
Base-Base interactions energy: -360.853
where: short stacking energy: -136.743
Base-Backbone interact. energy: -0.215
local terms energy: -120.116585
where:
bonds (distance) C4'-P energy: -17.690
bonds (distance) P-C4' energy: -23.462
flat angles C4'-P-C4' energy: -23.631
flat angles P-C4'-P energy: -13.949
tors. eta vs tors. theta energy: -41.386
Dist. restrs. and SS energy: 0.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 446
Temperature: 0.900000
Total energy: -566.198565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.198565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.504285 (E_RNA)
where:
Base-Base interactions energy: -398.800
where: short stacking energy: -153.203
Base-Backbone interact. energy: -0.000
local terms energy: -167.704428
where:
bonds (distance) C4'-P energy: -30.097
bonds (distance) P-C4' energy: -30.142
flat angles C4'-P-C4' energy: -31.024
flat angles P-C4'-P energy: -27.171
tors. eta vs tors. theta energy: -49.270
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 446
Temperature: 0.950000
Total energy: -555.643813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.643813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.147311 (E_RNA)
where:
Base-Base interactions energy: -399.548
where: short stacking energy: -155.387
Base-Backbone interact. energy: -0.000
local terms energy: -156.599436
where:
bonds (distance) C4'-P energy: -25.055
bonds (distance) P-C4' energy: -31.308
flat angles C4'-P-C4' energy: -32.674
flat angles P-C4'-P energy: -19.952
tors. eta vs tors. theta energy: -47.610
Dist. restrs. and SS energy: 0.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 446
Temperature: 1.000000
Total energy: -553.739412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.739412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.063847 (E_RNA)
where:
Base-Base interactions energy: -397.079
where: short stacking energy: -159.456
Base-Backbone interact. energy: -0.055
local terms energy: -156.929770
where:
bonds (distance) C4'-P energy: -31.100
bonds (distance) P-C4' energy: -27.293
flat angles C4'-P-C4' energy: -27.802
flat angles P-C4'-P energy: -20.408
tors. eta vs tors. theta energy: -50.326
Dist. restrs. and SS energy: 0.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 446
Temperature: 1.050000
Total energy: -548.707107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.707107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.832826 (E_RNA)
where:
Base-Base interactions energy: -396.295
where: short stacking energy: -161.177
Base-Backbone interact. energy: -0.013
local terms energy: -152.524785
where:
bonds (distance) C4'-P energy: -30.753
bonds (distance) P-C4' energy: -26.629
flat angles C4'-P-C4' energy: -30.701
flat angles P-C4'-P energy: -16.849
tors. eta vs tors. theta energy: -47.593
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 446
Temperature: 1.100000
Total energy: -538.249839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.249839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.443744 (E_RNA)
where:
Base-Base interactions energy: -380.541
where: short stacking energy: -152.325
Base-Backbone interact. energy: -0.000
local terms energy: -157.902679
where:
bonds (distance) C4'-P energy: -24.447
bonds (distance) P-C4' energy: -26.934
flat angles C4'-P-C4' energy: -34.018
flat angles P-C4'-P energy: -21.938
tors. eta vs tors. theta energy: -50.566
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 446
Temperature: 1.150000
Total energy: -529.597204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.597204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.901194 (E_RNA)
where:
Base-Base interactions energy: -380.157
where: short stacking energy: -149.768
Base-Backbone interact. energy: -0.002
local terms energy: -150.988445
where:
bonds (distance) C4'-P energy: -27.485
bonds (distance) P-C4' energy: -26.153
flat angles C4'-P-C4' energy: -27.747
flat angles P-C4'-P energy: -22.817
tors. eta vs tors. theta energy: -46.787
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.247 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 446
Temperature: 1.200000
Total energy: -521.884490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.884490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.161332 (E_RNA)
where:
Base-Base interactions energy: -373.282
where: short stacking energy: -144.785
Base-Backbone interact. energy: -0.201
local terms energy: -148.921093
where:
bonds (distance) C4'-P energy: -22.517
bonds (distance) P-C4' energy: -29.130
flat angles C4'-P-C4' energy: -27.458
flat angles P-C4'-P energy: -24.037
tors. eta vs tors. theta energy: -45.779
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 446
Temperature: 1.250000
Total energy: -493.479647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.479647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.231250 (E_RNA)
where:
Base-Base interactions energy: -348.622
where: short stacking energy: -140.664
Base-Backbone interact. energy: -0.591
local terms energy: -145.018512
where:
bonds (distance) C4'-P energy: -24.476
bonds (distance) P-C4' energy: -28.239
flat angles C4'-P-C4' energy: -32.826
flat angles P-C4'-P energy: -15.273
tors. eta vs tors. theta energy: -44.205
Dist. restrs. and SS energy: 0.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 446
Temperature: 1.300000
Total energy: -497.163886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.163886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.585221 (E_RNA)
where:
Base-Base interactions energy: -359.489
where: short stacking energy: -140.967
Base-Backbone interact. energy: -0.223
local terms energy: -137.872592
where:
bonds (distance) C4'-P energy: -22.070
bonds (distance) P-C4' energy: -17.131
flat angles C4'-P-C4' energy: -31.650
flat angles P-C4'-P energy: -24.037
tors. eta vs tors. theta energy: -42.986
Dist. restrs. and SS energy: 0.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 446
Temperature: 1.350000
Total energy: -466.497394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.497394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.250261 (E_RNA)
where:
Base-Base interactions energy: -339.376
where: short stacking energy: -132.017
Base-Backbone interact. energy: -0.767
local terms energy: -127.107105
where:
bonds (distance) C4'-P energy: -18.422
bonds (distance) P-C4' energy: -23.618
flat angles C4'-P-C4' energy: -27.960
flat angles P-C4'-P energy: -15.693
tors. eta vs tors. theta energy: -41.415
Dist. restrs. and SS energy: 0.753 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 447
Temperature: 0.900000
Total energy: -560.563141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.563141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.778668 (E_RNA)
where:
Base-Base interactions energy: -399.640
where: short stacking energy: -156.271
Base-Backbone interact. energy: -0.000
local terms energy: -161.379401
where:
bonds (distance) C4'-P energy: -26.684
bonds (distance) P-C4' energy: -29.108
flat angles C4'-P-C4' energy: -30.435
flat angles P-C4'-P energy: -24.327
tors. eta vs tors. theta energy: -50.826
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 447
Temperature: 0.950000
Total energy: -560.748946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.748946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.948517 (E_RNA)
where:
Base-Base interactions energy: -395.560
where: short stacking energy: -160.692
Base-Backbone interact. energy: -0.029
local terms energy: -165.359998
where:
bonds (distance) C4'-P energy: -33.061
bonds (distance) P-C4' energy: -29.478
flat angles C4'-P-C4' energy: -31.973
flat angles P-C4'-P energy: -20.792
tors. eta vs tors. theta energy: -50.056
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 447
Temperature: 1.000000
Total energy: -552.087927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.087927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.111600 (E_RNA)
where:
Base-Base interactions energy: -392.383
where: short stacking energy: -156.907
Base-Backbone interact. energy: -0.114
local terms energy: -159.622405
where:
bonds (distance) C4'-P energy: -24.190
bonds (distance) P-C4' energy: -33.247
flat angles C4'-P-C4' energy: -32.859
flat angles P-C4'-P energy: -24.387
tors. eta vs tors. theta energy: -44.940
Dist. restrs. and SS energy: 0.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 447
Temperature: 1.050000
Total energy: -545.965007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.965007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.258282 (E_RNA)
where:
Base-Base interactions energy: -393.274
where: short stacking energy: -158.420
Base-Backbone interact. energy: -0.002
local terms energy: -152.982497
where:
bonds (distance) C4'-P energy: -21.551
bonds (distance) P-C4' energy: -24.920
flat angles C4'-P-C4' energy: -29.926
flat angles P-C4'-P energy: -25.608
tors. eta vs tors. theta energy: -50.978
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 447
Temperature: 1.100000
Total energy: -528.249715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.249715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.693729 (E_RNA)
where:
Base-Base interactions energy: -378.439
where: short stacking energy: -143.168
Base-Backbone interact. energy: -0.004
local terms energy: -150.249859
where:
bonds (distance) C4'-P energy: -22.906
bonds (distance) P-C4' energy: -30.685
flat angles C4'-P-C4' energy: -29.879
flat angles P-C4'-P energy: -20.981
tors. eta vs tors. theta energy: -45.799
Dist. restrs. and SS energy: 0.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 447
Temperature: 1.150000
Total energy: -522.804531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.804531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.025358 (E_RNA)
where:
Base-Base interactions energy: -377.527
where: short stacking energy: -143.430
Base-Backbone interact. energy: -0.053
local terms energy: -146.347065
where:
bonds (distance) C4'-P energy: -27.435
bonds (distance) P-C4' energy: -23.115
flat angles C4'-P-C4' energy: -29.203
flat angles P-C4'-P energy: -22.854
tors. eta vs tors. theta energy: -43.740
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.902 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 447
Temperature: 1.200000
Total energy: -525.295271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.295271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.599245 (E_RNA)
where:
Base-Base interactions energy: -376.437
where: short stacking energy: -146.960
Base-Backbone interact. energy: -0.002
local terms energy: -150.150286
where:
bonds (distance) C4'-P energy: -22.046
bonds (distance) P-C4' energy: -28.298
flat angles C4'-P-C4' energy: -32.081
flat angles P-C4'-P energy: -22.890
tors. eta vs tors. theta energy: -44.836
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.989 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 447
Temperature: 1.250000
Total energy: -506.831688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.831688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.114184 (E_RNA)
where:
Base-Base interactions energy: -368.620
where: short stacking energy: -142.938
Base-Backbone interact. energy: -0.006
local terms energy: -138.488748
where:
bonds (distance) C4'-P energy: -16.961
bonds (distance) P-C4' energy: -23.664
flat angles C4'-P-C4' energy: -33.131
flat angles P-C4'-P energy: -17.387
tors. eta vs tors. theta energy: -47.346
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 447
Temperature: 1.300000
Total energy: -503.931964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.931964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.540991 (E_RNA)
where:
Base-Base interactions energy: -365.402
where: short stacking energy: -139.359
Base-Backbone interact. energy: -0.031
local terms energy: -139.107430
where:
bonds (distance) C4'-P energy: -28.981
bonds (distance) P-C4' energy: -22.735
flat angles C4'-P-C4' energy: -23.001
flat angles P-C4'-P energy: -17.904
tors. eta vs tors. theta energy: -46.486
Dist. restrs. and SS energy: 0.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 447
Temperature: 1.350000
Total energy: -478.020581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.020581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.096610 (E_RNA)
where:
Base-Base interactions energy: -343.537
where: short stacking energy: -141.361
Base-Backbone interact. energy: -0.232
local terms energy: -136.327897
where:
bonds (distance) C4'-P energy: -18.985
bonds (distance) P-C4' energy: -26.527
flat angles C4'-P-C4' energy: -27.737
flat angles P-C4'-P energy: -19.115
tors. eta vs tors. theta energy: -43.965
Dist. restrs. and SS energy: 2.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 448
Temperature: 0.900000
Total energy: -568.943174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.943174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.221595 (E_RNA)
where:
Base-Base interactions energy: -394.428
where: short stacking energy: -159.025
Base-Backbone interact. energy: -0.009
local terms energy: -174.785047
where:
bonds (distance) C4'-P energy: -30.842
bonds (distance) P-C4' energy: -32.853
flat angles C4'-P-C4' energy: -35.774
flat angles P-C4'-P energy: -24.631
tors. eta vs tors. theta energy: -50.684
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 448
Temperature: 0.950000
Total energy: -562.180371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.180371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.549457 (E_RNA)
where:
Base-Base interactions energy: -405.466
where: short stacking energy: -159.646
Base-Backbone interact. energy: -0.090
local terms energy: -156.993301
where:
bonds (distance) C4'-P energy: -30.143
bonds (distance) P-C4' energy: -26.078
flat angles C4'-P-C4' energy: -28.795
flat angles P-C4'-P energy: -21.607
tors. eta vs tors. theta energy: -50.370
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 448
Temperature: 1.000000
Total energy: -564.360009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.360009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.512643 (E_RNA)
where:
Base-Base interactions energy: -406.700
where: short stacking energy: -163.438
Base-Backbone interact. energy: -0.001
local terms energy: -159.566561
where:
bonds (distance) C4'-P energy: -31.157
bonds (distance) P-C4' energy: -25.220
flat angles C4'-P-C4' energy: -31.081
flat angles P-C4'-P energy: -22.434
tors. eta vs tors. theta energy: -49.675
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.754 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 448
Temperature: 1.050000
Total energy: -529.363975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.363975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.467732 (E_RNA)
where:
Base-Base interactions energy: -380.831
where: short stacking energy: -144.592
Base-Backbone interact. energy: -0.008
local terms energy: -148.629074
where:
bonds (distance) C4'-P energy: -25.931
bonds (distance) P-C4' energy: -25.555
flat angles C4'-P-C4' energy: -31.251
flat angles P-C4'-P energy: -20.720
tors. eta vs tors. theta energy: -45.172
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 448
Temperature: 1.100000
Total energy: -530.555898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.555898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.729450 (E_RNA)
where:
Base-Base interactions energy: -383.583
where: short stacking energy: -148.146
Base-Backbone interact. energy: -0.157
local terms energy: -146.989031
where:
bonds (distance) C4'-P energy: -26.525
bonds (distance) P-C4' energy: -27.007
flat angles C4'-P-C4' energy: -26.593
flat angles P-C4'-P energy: -21.872
tors. eta vs tors. theta energy: -44.993
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 448
Temperature: 1.150000
Total energy: -521.993960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.993960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.067732 (E_RNA)
where:
Base-Base interactions energy: -388.503
where: short stacking energy: -143.150
Base-Backbone interact. energy: 2.981
local terms energy: -138.886187
where:
bonds (distance) C4'-P energy: -17.655
bonds (distance) P-C4' energy: -22.908
flat angles C4'-P-C4' energy: -31.279
flat angles P-C4'-P energy: -20.837
tors. eta vs tors. theta energy: -46.207
Dist. restrs. and SS energy: 0.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.340 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 448
Temperature: 1.200000
Total energy: -524.494462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.494462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.746228 (E_RNA)
where:
Base-Base interactions energy: -374.094
where: short stacking energy: -144.824
Base-Backbone interact. energy: -0.100
local terms energy: -150.552401
where:
bonds (distance) C4'-P energy: -28.183
bonds (distance) P-C4' energy: -28.755
flat angles C4'-P-C4' energy: -28.587
flat angles P-C4'-P energy: -20.836
tors. eta vs tors. theta energy: -44.191
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 448
Temperature: 1.250000
Total energy: -508.387835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.387835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.546533 (E_RNA)
where:
Base-Base interactions energy: -368.684
where: short stacking energy: -142.439
Base-Backbone interact. energy: -0.304
local terms energy: -139.558645
where:
bonds (distance) C4'-P energy: -26.281
bonds (distance) P-C4' energy: -22.778
flat angles C4'-P-C4' energy: -27.417
flat angles P-C4'-P energy: -19.163
tors. eta vs tors. theta energy: -43.920
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 448
Temperature: 1.300000
Total energy: -498.405248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.405248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.038069 (E_RNA)
where:
Base-Base interactions energy: -359.858
where: short stacking energy: -140.558
Base-Backbone interact. energy: -0.003
local terms energy: -139.177255
where:
bonds (distance) C4'-P energy: -21.124
bonds (distance) P-C4' energy: -20.315
flat angles C4'-P-C4' energy: -32.861
flat angles P-C4'-P energy: -18.066
tors. eta vs tors. theta energy: -46.812
Dist. restrs. and SS energy: 0.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 448
Temperature: 1.350000
Total energy: -484.851571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.851571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.152220 (E_RNA)
where:
Base-Base interactions energy: -351.499
where: short stacking energy: -134.607
Base-Backbone interact. energy: -0.242
local terms energy: -133.410734
where:
bonds (distance) C4'-P energy: -27.636
bonds (distance) P-C4' energy: -23.980
flat angles C4'-P-C4' energy: -25.921
flat angles P-C4'-P energy: -12.278
tors. eta vs tors. theta energy: -43.597
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 449
Temperature: 0.900000
Total energy: -566.191210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.191210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.300484 (E_RNA)
where:
Base-Base interactions energy: -404.850
where: short stacking energy: -163.141
Base-Backbone interact. energy: -0.163
local terms energy: -161.479802
where:
bonds (distance) C4'-P energy: -27.354
bonds (distance) P-C4' energy: -28.464
flat angles C4'-P-C4' energy: -34.277
flat angles P-C4'-P energy: -20.972
tors. eta vs tors. theta energy: -50.413
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 449
Temperature: 0.950000
Total energy: -561.421731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.421731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.477147 (E_RNA)
where:
Base-Base interactions energy: -409.519
where: short stacking energy: -160.280
Base-Backbone interact. energy: -0.001
local terms energy: -152.059993
where:
bonds (distance) C4'-P energy: -23.034
bonds (distance) P-C4' energy: -26.456
flat angles C4'-P-C4' energy: -31.079
flat angles P-C4'-P energy: -20.644
tors. eta vs tors. theta energy: -50.847
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 449
Temperature: 1.000000
Total energy: -569.221115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.221115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.600721 (E_RNA)
where:
Base-Base interactions energy: -396.198
where: short stacking energy: -160.800
Base-Backbone interact. energy: -0.158
local terms energy: -173.244665
where:
bonds (distance) C4'-P energy: -29.300
bonds (distance) P-C4' energy: -33.744
flat angles C4'-P-C4' energy: -34.583
flat angles P-C4'-P energy: -26.144
tors. eta vs tors. theta energy: -49.473
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 449
Temperature: 1.050000
Total energy: -530.973739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.973739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.095685 (E_RNA)
where:
Base-Base interactions energy: -377.772
where: short stacking energy: -137.449
Base-Backbone interact. energy: -0.097
local terms energy: -153.226879
where:
bonds (distance) C4'-P energy: -28.238
bonds (distance) P-C4' energy: -28.816
flat angles C4'-P-C4' energy: -29.377
flat angles P-C4'-P energy: -24.488
tors. eta vs tors. theta energy: -42.308
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 449
Temperature: 1.100000
Total energy: -529.508766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.508766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.822181 (E_RNA)
where:
Base-Base interactions energy: -383.152
where: short stacking energy: -152.275
Base-Backbone interact. energy: -0.010
local terms energy: -146.659768
where:
bonds (distance) C4'-P energy: -24.522
bonds (distance) P-C4' energy: -25.671
flat angles C4'-P-C4' energy: -27.596
flat angles P-C4'-P energy: -21.122
tors. eta vs tors. theta energy: -47.748
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 449
Temperature: 1.150000
Total energy: -519.794933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.794933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.085382 (E_RNA)
where:
Base-Base interactions energy: -370.117
where: short stacking energy: -145.491
Base-Backbone interact. energy: -0.002
local terms energy: -150.871350
where:
bonds (distance) C4'-P energy: -26.633
bonds (distance) P-C4' energy: -27.332
flat angles C4'-P-C4' energy: -29.375
flat angles P-C4'-P energy: -20.524
tors. eta vs tors. theta energy: -47.007
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.904 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 449
Temperature: 1.200000
Total energy: -507.077035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.077035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.454316 (E_RNA)
where:
Base-Base interactions energy: -365.891
where: short stacking energy: -141.351
Base-Backbone interact. energy: -0.211
local terms energy: -141.352492
where:
bonds (distance) C4'-P energy: -16.845
bonds (distance) P-C4' energy: -27.624
flat angles C4'-P-C4' energy: -23.802
flat angles P-C4'-P energy: -26.616
tors. eta vs tors. theta energy: -46.465
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 449
Temperature: 1.250000
Total energy: -517.917522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.917522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.020501 (E_RNA)
where:
Base-Base interactions energy: -367.885
where: short stacking energy: -141.818
Base-Backbone interact. energy: -0.004
local terms energy: -150.346626
where:
bonds (distance) C4'-P energy: -26.318
bonds (distance) P-C4' energy: -27.494
flat angles C4'-P-C4' energy: -32.946
flat angles P-C4'-P energy: -17.602
tors. eta vs tors. theta energy: -45.987
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 449
Temperature: 1.300000
Total energy: -494.369182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.369182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.318695 (E_RNA)
where:
Base-Base interactions energy: -366.083
where: short stacking energy: -145.375
Base-Backbone interact. energy: -0.102
local terms energy: -129.133687
where:
bonds (distance) C4'-P energy: -24.484
bonds (distance) P-C4' energy: -22.171
flat angles C4'-P-C4' energy: -22.845
flat angles P-C4'-P energy: -18.015
tors. eta vs tors. theta energy: -41.619
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: 10, replica: 8
=====================================
Write number: 449
Temperature: 1.350000
Total energy: -490.425830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.425830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.215462 (E_RNA)
where:
Base-Base interactions energy: -353.728
where: short stacking energy: -145.114
Base-Backbone interact. energy: -0.005
local terms energy: -137.482356
where:
bonds (distance) C4'-P energy: -19.866
bonds (distance) P-C4' energy: -22.162
flat angles C4'-P-C4' energy: -27.286
flat angles P-C4'-P energy: -24.420
tors. eta vs tors. theta energy: -43.748
Dist. restrs. and SS energy: 0.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 450
Temperature: 0.900000
Total energy: -567.022699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.022699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.162524 (E_RNA)
where:
Base-Base interactions energy: -400.522
where: short stacking energy: -158.438
Base-Backbone interact. energy: -0.005
local terms energy: -166.635560
where:
bonds (distance) C4'-P energy: -23.048
bonds (distance) P-C4' energy: -33.936
flat angles C4'-P-C4' energy: -32.900
flat angles P-C4'-P energy: -26.679
tors. eta vs tors. theta energy: -50.072
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: 2
=====================================
Write number: 450
Temperature: 0.950000
Total energy: -562.740451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.740451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.918744 (E_RNA)
where:
Base-Base interactions energy: -401.727
where: short stacking energy: -161.738
Base-Backbone interact. energy: -0.011
local terms energy: -161.180704
where:
bonds (distance) C4'-P energy: -26.280
bonds (distance) P-C4' energy: -24.386
flat angles C4'-P-C4' energy: -35.806
flat angles P-C4'-P energy: -22.628
tors. eta vs tors. theta energy: -52.082
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 450
Temperature: 1.000000
Total energy: -547.771904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.771904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.232012 (E_RNA)
where:
Base-Base interactions energy: -383.904
where: short stacking energy: -154.074
Base-Backbone interact. energy: -0.002
local terms energy: -164.326068
where:
bonds (distance) C4'-P energy: -31.236
bonds (distance) P-C4' energy: -26.404
flat angles C4'-P-C4' energy: -32.314
flat angles P-C4'-P energy: -26.024
tors. eta vs tors. theta energy: -48.349
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 450
Temperature: 1.050000
Total energy: -546.268174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.268174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.458912 (E_RNA)
where:
Base-Base interactions energy: -389.627
where: short stacking energy: -149.554
Base-Backbone interact. energy: -0.015
local terms energy: -156.817745
where:
bonds (distance) C4'-P energy: -26.497
bonds (distance) P-C4' energy: -31.726
flat angles C4'-P-C4' energy: -30.827
flat angles P-C4'-P energy: -22.165
tors. eta vs tors. theta energy: -45.603
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 450
Temperature: 1.100000
Total energy: -536.593023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.593023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.815643 (E_RNA)
where:
Base-Base interactions energy: -382.595
where: short stacking energy: -149.115
Base-Backbone interact. energy: -0.012
local terms energy: -154.209033
where:
bonds (distance) C4'-P energy: -28.315
bonds (distance) P-C4' energy: -24.624
flat angles C4'-P-C4' energy: -29.781
flat angles P-C4'-P energy: -25.141
tors. eta vs tors. theta energy: -46.348
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: 6, replica: 4
=====================================
Write number: 450
Temperature: 1.150000
Total energy: -525.648406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.648406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.909713 (E_RNA)
where:
Base-Base interactions energy: -385.238
where: short stacking energy: -145.462
Base-Backbone interact. energy: -0.001
local terms energy: -142.184063
where:
bonds (distance) C4'-P energy: -19.510
bonds (distance) P-C4' energy: -23.765
flat angles C4'-P-C4' energy: -29.409
flat angles P-C4'-P energy: -24.407
tors. eta vs tors. theta energy: -45.094
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.514 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 450
Temperature: 1.200000
Total energy: -521.233240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.233240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.746404 (E_RNA)
where:
Base-Base interactions energy: -379.288
where: short stacking energy: -149.188
Base-Backbone interact. energy: -0.111
local terms energy: -142.347796
where:
bonds (distance) C4'-P energy: -17.611
bonds (distance) P-C4' energy: -25.766
flat angles C4'-P-C4' energy: -31.519
flat angles P-C4'-P energy: -22.417
tors. eta vs tors. theta energy: -45.035
Dist. restrs. and SS energy: 0.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 450
Temperature: 1.250000
Total energy: -511.787257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.787257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.042981 (E_RNA)
where:
Base-Base interactions energy: -364.940
where: short stacking energy: -134.588
Base-Backbone interact. energy: -0.014
local terms energy: -147.089646
where:
bonds (distance) C4'-P energy: -23.402
bonds (distance) P-C4' energy: -25.622
flat angles C4'-P-C4' energy: -25.081
flat angles P-C4'-P energy: -27.505
tors. eta vs tors. theta energy: -45.480
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 450
Temperature: 1.300000
Total energy: -502.398066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.398066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.754235 (E_RNA)
where:
Base-Base interactions energy: -357.920
where: short stacking energy: -138.255
Base-Backbone interact. energy: -0.005
local terms energy: -144.828503
where:
bonds (distance) C4'-P energy: -26.954
bonds (distance) P-C4' energy: -25.228
flat angles C4'-P-C4' energy: -25.366
flat angles P-C4'-P energy: -19.188
tors. eta vs tors. theta energy: -48.093
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 450
Temperature: 1.350000
Total energy: -494.338103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.338103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.076491 (E_RNA)
where:
Base-Base interactions energy: -361.412
where: short stacking energy: -141.200
Base-Backbone interact. energy: -0.026
local terms energy: -133.638773
where:
bonds (distance) C4'-P energy: -24.960
bonds (distance) P-C4' energy: -19.482
flat angles C4'-P-C4' energy: -29.498
flat angles P-C4'-P energy: -15.813
tors. eta vs tors. theta energy: -43.885
Dist. restrs. and SS energy: 0.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 451
Temperature: 0.900000
Total energy: -556.358466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.358466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.517506 (E_RNA)
where:
Base-Base interactions energy: -397.380
where: short stacking energy: -156.832
Base-Backbone interact. energy: -0.001
local terms energy: -159.136992
where:
bonds (distance) C4'-P energy: -28.935
bonds (distance) P-C4' energy: -25.513
flat angles C4'-P-C4' energy: -33.457
flat angles P-C4'-P energy: -22.753
tors. eta vs tors. theta energy: -48.479
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 451
Temperature: 0.950000
Total energy: -556.356118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.356118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.360249 (E_RNA)
where:
Base-Base interactions energy: -398.081
where: short stacking energy: -152.916
Base-Backbone interact. energy: -0.001
local terms energy: -158.277994
where:
bonds (distance) C4'-P energy: -22.257
bonds (distance) P-C4' energy: -27.886
flat angles C4'-P-C4' energy: -30.809
flat angles P-C4'-P energy: -28.569
tors. eta vs tors. theta energy: -48.757
Dist. restrs. and SS energy: 0.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 451
Temperature: 1.000000
Total energy: -553.397388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.397388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.771887 (E_RNA)
where:
Base-Base interactions energy: -399.464
where: short stacking energy: -160.970
Base-Backbone interact. energy: -0.086
local terms energy: -156.247298
where:
bonds (distance) C4'-P energy: -24.260
bonds (distance) P-C4' energy: -25.616
flat angles C4'-P-C4' energy: -29.806
flat angles P-C4'-P energy: -24.994
tors. eta vs tors. theta energy: -51.571
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.025 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 451
Temperature: 1.050000
Total energy: -540.836611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.836611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.962735 (E_RNA)
where:
Base-Base interactions energy: -381.059
where: short stacking energy: -145.070
Base-Backbone interact. energy: -0.001
local terms energy: -159.902465
where:
bonds (distance) C4'-P energy: -29.378
bonds (distance) P-C4' energy: -27.103
flat angles C4'-P-C4' energy: -30.000
flat angles P-C4'-P energy: -25.972
tors. eta vs tors. theta energy: -47.450
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 451
Temperature: 1.100000
Total energy: -518.085767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.085767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.560542 (E_RNA)
where:
Base-Base interactions energy: -368.377
where: short stacking energy: -142.314
Base-Backbone interact. energy: -0.042
local terms energy: -150.141707
where:
bonds (distance) C4'-P energy: -32.031
bonds (distance) P-C4' energy: -23.203
flat angles C4'-P-C4' energy: -28.750
flat angles P-C4'-P energy: -22.370
tors. eta vs tors. theta energy: -43.788
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 451
Temperature: 1.150000
Total energy: -524.663592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.663592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.781778 (E_RNA)
where:
Base-Base interactions energy: -369.981
where: short stacking energy: -140.039
Base-Backbone interact. energy: -0.013
local terms energy: -155.806776
where:
bonds (distance) C4'-P energy: -24.844
bonds (distance) P-C4' energy: -26.374
flat angles C4'-P-C4' energy: -32.442
flat angles P-C4'-P energy: -26.613
tors. eta vs tors. theta energy: -45.534
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.019 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 451
Temperature: 1.200000
Total energy: -502.941332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.941332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.205646 (E_RNA)
where:
Base-Base interactions energy: -363.094
where: short stacking energy: -137.247
Base-Backbone interact. energy: -0.022
local terms energy: -140.089412
where:
bonds (distance) C4'-P energy: -23.046
bonds (distance) P-C4' energy: -16.067
flat angles C4'-P-C4' energy: -30.217
flat angles P-C4'-P energy: -26.387
tors. eta vs tors. theta energy: -44.372
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 451
Temperature: 1.250000
Total energy: -498.366826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.366826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.746810 (E_RNA)
where:
Base-Base interactions energy: -359.829
where: short stacking energy: -136.192
Base-Backbone interact. energy: -0.051
local terms energy: -138.866973
where:
bonds (distance) C4'-P energy: -21.912
bonds (distance) P-C4' energy: -24.046
flat angles C4'-P-C4' energy: -27.353
flat angles P-C4'-P energy: -17.507
tors. eta vs tors. theta energy: -48.049
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: 5
=====================================
Write number: 451
Temperature: 1.300000
Total energy: -488.711427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.711427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.928718 (E_RNA)
where:
Base-Base interactions energy: -347.792
where: short stacking energy: -128.378
Base-Backbone interact. energy: -0.147
local terms energy: -141.305240
where:
bonds (distance) C4'-P energy: -24.086
bonds (distance) P-C4' energy: -21.330
flat angles C4'-P-C4' energy: -31.991
flat angles P-C4'-P energy: -19.355
tors. eta vs tors. theta energy: -44.544
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 451
Temperature: 1.350000
Total energy: -484.681685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.681685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.174428 (E_RNA)
where:
Base-Base interactions energy: -352.365
where: short stacking energy: -138.557
Base-Backbone interact. energy: -0.040
local terms energy: -132.769471
where:
bonds (distance) C4'-P energy: -18.783
bonds (distance) P-C4' energy: -25.240
flat angles C4'-P-C4' energy: -32.467
flat angles P-C4'-P energy: -16.233
tors. eta vs tors. theta energy: -40.046
Dist. restrs. and SS energy: 0.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 452
Temperature: 0.900000
Total energy: -571.504184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.504184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.701776 (E_RNA)
where:
Base-Base interactions energy: -404.972
where: short stacking energy: -158.141
Base-Backbone interact. energy: -0.628
local terms energy: -166.101576
where:
bonds (distance) C4'-P energy: -28.533
bonds (distance) P-C4' energy: -29.508
flat angles C4'-P-C4' energy: -36.788
flat angles P-C4'-P energy: -22.126
tors. eta vs tors. theta energy: -49.146
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 452
Temperature: 0.950000
Total energy: -554.812080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.812080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.837370 (E_RNA)
where:
Base-Base interactions energy: -398.872
where: short stacking energy: -155.824
Base-Backbone interact. energy: -0.022
local terms energy: -156.085719
where:
bonds (distance) C4'-P energy: -20.110
bonds (distance) P-C4' energy: -33.270
flat angles C4'-P-C4' energy: -29.904
flat angles P-C4'-P energy: -25.364
tors. eta vs tors. theta energy: -47.437
Dist. restrs. and SS energy: 0.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 452
Temperature: 1.000000
Total energy: -551.810289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.810289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.210426 (E_RNA)
where:
Base-Base interactions energy: -390.409
where: short stacking energy: -155.657
Base-Backbone interact. energy: -0.003
local terms energy: -161.798337
where:
bonds (distance) C4'-P energy: -28.052
bonds (distance) P-C4' energy: -28.727
flat angles C4'-P-C4' energy: -31.889
flat angles P-C4'-P energy: -25.611
tors. eta vs tors. theta energy: -47.518
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: 2
=====================================
Write number: 452
Temperature: 1.050000
Total energy: -543.196783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.196783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.406897 (E_RNA)
where:
Base-Base interactions energy: -391.987
where: short stacking energy: -152.303
Base-Backbone interact. energy: -0.042
local terms energy: -152.099166
where:
bonds (distance) C4'-P energy: -27.783
bonds (distance) P-C4' energy: -22.244
flat angles C4'-P-C4' energy: -30.535
flat angles P-C4'-P energy: -22.401
tors. eta vs tors. theta energy: -49.136
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 452
Temperature: 1.100000
Total energy: -525.926713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.926713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.244944 (E_RNA)
where:
Base-Base interactions energy: -378.043
where: short stacking energy: -146.896
Base-Backbone interact. energy: -0.045
local terms energy: -148.935492
where:
bonds (distance) C4'-P energy: -22.464
bonds (distance) P-C4' energy: -26.171
flat angles C4'-P-C4' energy: -31.686
flat angles P-C4'-P energy: -22.936
tors. eta vs tors. theta energy: -45.679
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 452
Temperature: 1.150000
Total energy: -517.809896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.809896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.618385 (E_RNA)
where:
Base-Base interactions energy: -360.661
where: short stacking energy: -139.450
Base-Backbone interact. energy: -0.010
local terms energy: -157.946727
where:
bonds (distance) C4'-P energy: -30.850
bonds (distance) P-C4' energy: -29.583
flat angles C4'-P-C4' energy: -31.298
flat angles P-C4'-P energy: -22.297
tors. eta vs tors. theta energy: -43.919
Dist. restrs. and SS energy: 0.808 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 452
Temperature: 1.200000
Total energy: -525.098857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.098857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.507237 (E_RNA)
where:
Base-Base interactions energy: -379.146
where: short stacking energy: -147.358
Base-Backbone interact. energy: 3.882
local terms energy: -150.243189
where:
bonds (distance) C4'-P energy: -23.598
bonds (distance) P-C4' energy: -26.547
flat angles C4'-P-C4' energy: -32.183
flat angles P-C4'-P energy: -18.785
tors. eta vs tors. theta energy: -49.131
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 452
Temperature: 1.250000
Total energy: -518.178891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.178891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.460087 (E_RNA)
where:
Base-Base interactions energy: -368.239
where: short stacking energy: -142.688
Base-Backbone interact. energy: -0.001
local terms energy: -150.588628
where:
bonds (distance) C4'-P energy: -24.730
bonds (distance) P-C4' energy: -29.990
flat angles C4'-P-C4' energy: -29.389
flat angles P-C4'-P energy: -21.040
tors. eta vs tors. theta energy: -45.438
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 452
Temperature: 1.300000
Total energy: -495.939591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.939591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.228970 (E_RNA)
where:
Base-Base interactions energy: -362.659
where: short stacking energy: -136.194
Base-Backbone interact. energy: -0.024
local terms energy: -133.545318
where:
bonds (distance) C4'-P energy: -23.734
bonds (distance) P-C4' energy: -22.643
flat angles C4'-P-C4' energy: -19.522
flat angles P-C4'-P energy: -23.055
tors. eta vs tors. theta energy: -44.591
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 452
Temperature: 1.350000
Total energy: -487.776753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.776753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.177539 (E_RNA)
where:
Base-Base interactions energy: -351.934
where: short stacking energy: -136.120
Base-Backbone interact. energy: 0.519
local terms energy: -136.761836
where:
bonds (distance) C4'-P energy: -15.662
bonds (distance) P-C4' energy: -26.406
flat angles C4'-P-C4' energy: -26.355
flat angles P-C4'-P energy: -23.204
tors. eta vs tors. theta energy: -45.136
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 453
Temperature: 0.900000
Total energy: -567.253953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.253953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.455825 (E_RNA)
where:
Base-Base interactions energy: -397.170
where: short stacking energy: -158.582
Base-Backbone interact. energy: -0.000
local terms energy: -170.285650
where:
bonds (distance) C4'-P energy: -31.373
bonds (distance) P-C4' energy: -33.135
flat angles C4'-P-C4' energy: -32.172
flat angles P-C4'-P energy: -23.691
tors. eta vs tors. theta energy: -49.914
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 453
Temperature: 0.950000
Total energy: -557.285125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.285125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.529686 (E_RNA)
where:
Base-Base interactions energy: -396.311
where: short stacking energy: -159.739
Base-Backbone interact. energy: -0.001
local terms energy: -161.218054
where:
bonds (distance) C4'-P energy: -32.950
bonds (distance) P-C4' energy: -19.819
flat angles C4'-P-C4' energy: -33.352
flat angles P-C4'-P energy: -25.931
tors. eta vs tors. theta energy: -49.166
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 453
Temperature: 1.000000
Total energy: -551.409087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.409087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.482652 (E_RNA)
where:
Base-Base interactions energy: -397.278
where: short stacking energy: -154.175
Base-Backbone interact. energy: -0.001
local terms energy: -155.157798
where:
bonds (distance) C4'-P energy: -22.684
bonds (distance) P-C4' energy: -29.001
flat angles C4'-P-C4' energy: -33.122
flat angles P-C4'-P energy: -22.570
tors. eta vs tors. theta energy: -47.781
Dist. restrs. and SS energy: 0.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.954 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 453
Temperature: 1.050000
Total energy: -533.455476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.455476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.702382 (E_RNA)
where:
Base-Base interactions energy: -383.385
where: short stacking energy: -151.349
Base-Backbone interact. energy: -0.001
local terms energy: -150.322748
where:
bonds (distance) C4'-P energy: -30.450
bonds (distance) P-C4' energy: -22.735
flat angles C4'-P-C4' energy: -28.385
flat angles P-C4'-P energy: -23.514
tors. eta vs tors. theta energy: -45.240
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 453
Temperature: 1.100000
Total energy: -524.412015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.412015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.199082 (E_RNA)
where:
Base-Base interactions energy: -381.223
where: short stacking energy: -146.417
Base-Backbone interact. energy: -0.003
local terms energy: -144.161912
where:
bonds (distance) C4'-P energy: -30.523
bonds (distance) P-C4' energy: -22.192
flat angles C4'-P-C4' energy: -24.287
flat angles P-C4'-P energy: -20.178
tors. eta vs tors. theta energy: -46.982
Dist. restrs. and SS energy: 0.787 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 453
Temperature: 1.150000
Total energy: -526.785830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.785830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.998668 (E_RNA)
where:
Base-Base interactions energy: -384.009
where: short stacking energy: -154.657
Base-Backbone interact. energy: -0.419
local terms energy: -142.570964
where:
bonds (distance) C4'-P energy: -17.487
bonds (distance) P-C4' energy: -21.762
flat angles C4'-P-C4' energy: -31.398
flat angles P-C4'-P energy: -22.442
tors. eta vs tors. theta energy: -49.482
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 453
Temperature: 1.200000
Total energy: -514.699165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.699165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.416401 (E_RNA)
where:
Base-Base interactions energy: -373.973
where: short stacking energy: -141.825
Base-Backbone interact. energy: -0.002
local terms energy: -141.728275
where:
bonds (distance) C4'-P energy: -25.598
bonds (distance) P-C4' energy: -21.353
flat angles C4'-P-C4' energy: -30.926
flat angles P-C4'-P energy: -18.088
tors. eta vs tors. theta energy: -45.764
Dist. restrs. and SS energy: 0.717 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 453
Temperature: 1.250000
Total energy: -526.595980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.595980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.946976 (E_RNA)
where:
Base-Base interactions energy: -377.496
where: short stacking energy: -148.267
Base-Backbone interact. energy: -0.082
local terms energy: -149.369252
where:
bonds (distance) C4'-P energy: -22.873
bonds (distance) P-C4' energy: -24.367
flat angles C4'-P-C4' energy: -31.432
flat angles P-C4'-P energy: -25.431
tors. eta vs tors. theta energy: -45.265
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 453
Temperature: 1.300000
Total energy: -491.677618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.677618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.099352 (E_RNA)
where:
Base-Base interactions energy: -362.096
where: short stacking energy: -141.109
Base-Backbone interact. energy: -0.004
local terms energy: -130.104643
where:
bonds (distance) C4'-P energy: -24.885
bonds (distance) P-C4' energy: -22.314
flat angles C4'-P-C4' energy: -24.198
flat angles P-C4'-P energy: -12.331
tors. eta vs tors. theta energy: -46.377
Dist. restrs. and SS energy: 0.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 453
Temperature: 1.350000
Total energy: -493.737035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.737035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.973661 (E_RNA)
where:
Base-Base interactions energy: -359.192
where: short stacking energy: -131.813
Base-Backbone interact. energy: -0.002
local terms energy: -137.039459
where:
bonds (distance) C4'-P energy: -20.149
bonds (distance) P-C4' energy: -25.949
flat angles C4'-P-C4' energy: -28.472
flat angles P-C4'-P energy: -19.723
tors. eta vs tors. theta energy: -42.746
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.260 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 454
Temperature: 0.900000
Total energy: -567.529807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.529807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.866740 (E_RNA)
where:
Base-Base interactions energy: -399.637
where: short stacking energy: -157.930
Base-Backbone interact. energy: -0.003
local terms energy: -168.226640
where:
bonds (distance) C4'-P energy: -30.962
bonds (distance) P-C4' energy: -25.615
flat angles C4'-P-C4' energy: -33.798
flat angles P-C4'-P energy: -26.920
tors. eta vs tors. theta energy: -50.931
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 454
Temperature: 0.950000
Total energy: -562.039944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.039944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.369578 (E_RNA)
where:
Base-Base interactions energy: -403.090
where: short stacking energy: -164.269
Base-Backbone interact. energy: -0.003
local terms energy: -159.276598
where:
bonds (distance) C4'-P energy: -21.215
bonds (distance) P-C4' energy: -27.670
flat angles C4'-P-C4' energy: -33.403
flat angles P-C4'-P energy: -24.922
tors. eta vs tors. theta energy: -52.066
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 454
Temperature: 1.000000
Total energy: -556.769228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.769228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.029934 (E_RNA)
where:
Base-Base interactions energy: -392.575
where: short stacking energy: -161.897
Base-Backbone interact. energy: -0.005
local terms energy: -164.735266
where:
bonds (distance) C4'-P energy: -25.650
bonds (distance) P-C4' energy: -28.222
flat angles C4'-P-C4' energy: -32.152
flat angles P-C4'-P energy: -27.127
tors. eta vs tors. theta energy: -51.584
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 454
Temperature: 1.050000
Total energy: -549.073280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.073280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.264440 (E_RNA)
where:
Base-Base interactions energy: -387.535
where: short stacking energy: -154.694
Base-Backbone interact. energy: -0.046
local terms energy: -161.721588
where:
bonds (distance) C4'-P energy: -25.138
bonds (distance) P-C4' energy: -33.176
flat angles C4'-P-C4' energy: -30.446
flat angles P-C4'-P energy: -22.553
tors. eta vs tors. theta energy: -50.408
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 454
Temperature: 1.100000
Total energy: -548.496414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.496414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.889608 (E_RNA)
where:
Base-Base interactions energy: -387.842
where: short stacking energy: -154.690
Base-Backbone interact. energy: -0.045
local terms energy: -161.002910
where:
bonds (distance) C4'-P energy: -22.620
bonds (distance) P-C4' energy: -28.184
flat angles C4'-P-C4' energy: -35.833
flat angles P-C4'-P energy: -25.037
tors. eta vs tors. theta energy: -49.329
Dist. restrs. and SS energy: 0.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 454
Temperature: 1.150000
Total energy: -523.048762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.048762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.973672 (E_RNA)
where:
Base-Base interactions energy: -374.877
where: short stacking energy: -146.951
Base-Backbone interact. energy: -0.002
local terms energy: -149.095363
where:
bonds (distance) C4'-P energy: -22.436
bonds (distance) P-C4' energy: -28.052
flat angles C4'-P-C4' energy: -28.713
flat angles P-C4'-P energy: -23.316
tors. eta vs tors. theta energy: -46.578
Dist. restrs. and SS energy: 0.925 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 454
Temperature: 1.200000
Total energy: -513.325287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.325287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.768851 (E_RNA)
where:
Base-Base interactions energy: -368.976
where: short stacking energy: -146.764
Base-Backbone interact. energy: -0.036
local terms energy: -144.757539
where:
bonds (distance) C4'-P energy: -25.415
bonds (distance) P-C4' energy: -24.405
flat angles C4'-P-C4' energy: -27.392
flat angles P-C4'-P energy: -21.566
tors. eta vs tors. theta energy: -45.980
Dist. restrs. and SS energy: 0.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 454
Temperature: 1.250000
Total energy: -513.457094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.457094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.271496 (E_RNA)
where:
Base-Base interactions energy: -369.874
where: short stacking energy: -142.725
Base-Backbone interact. energy: -0.019
local terms energy: -144.377734
where:
bonds (distance) C4'-P energy: -26.141
bonds (distance) P-C4' energy: -18.086
flat angles C4'-P-C4' energy: -31.222
flat angles P-C4'-P energy: -21.932
tors. eta vs tors. theta energy: -46.997
Dist. restrs. and SS energy: 0.814 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 454
Temperature: 1.300000
Total energy: -510.301780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.301780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.114169 (E_RNA)
where:
Base-Base interactions energy: -372.461
where: short stacking energy: -142.765
Base-Backbone interact. energy: -0.005
local terms energy: -138.648848
where:
bonds (distance) C4'-P energy: -27.126
bonds (distance) P-C4' energy: -13.942
flat angles C4'-P-C4' energy: -32.001
flat angles P-C4'-P energy: -20.075
tors. eta vs tors. theta energy: -45.505
Dist. restrs. and SS energy: 0.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 454
Temperature: 1.350000
Total energy: -491.813766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.813766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.472585 (E_RNA)
where:
Base-Base interactions energy: -355.422
where: short stacking energy: -136.779
Base-Backbone interact. energy: -0.476
local terms energy: -137.574339
where:
bonds (distance) C4'-P energy: -23.749
bonds (distance) P-C4' energy: -21.054
flat angles C4'-P-C4' energy: -30.639
flat angles P-C4'-P energy: -20.716
tors. eta vs tors. theta energy: -41.417
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: 1
=====================================
Write number: 455
Temperature: 0.900000
Total energy: -568.397991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.397991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.644654 (E_RNA)
where:
Base-Base interactions energy: -406.321
where: short stacking energy: -161.761
Base-Backbone interact. energy: -0.000
local terms energy: -163.449272
where:
bonds (distance) C4'-P energy: -28.609
bonds (distance) P-C4' energy: -30.448
flat angles C4'-P-C4' energy: -32.182
flat angles P-C4'-P energy: -21.928
tors. eta vs tors. theta energy: -50.281
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.126 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 455
Temperature: 0.950000
Total energy: -554.986165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.986165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.311322 (E_RNA)
where:
Base-Base interactions energy: -390.485
where: short stacking energy: -153.777
Base-Backbone interact. energy: -0.000
local terms energy: -166.586148
where:
bonds (distance) C4'-P energy: -25.173
bonds (distance) P-C4' energy: -33.463
flat angles C4'-P-C4' energy: -32.580
flat angles P-C4'-P energy: -24.926
tors. eta vs tors. theta energy: -50.444
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.760 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 455
Temperature: 1.000000
Total energy: -549.514441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.514441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.840396 (E_RNA)
where:
Base-Base interactions energy: -386.081
where: short stacking energy: -152.072
Base-Backbone interact. energy: -0.022
local terms energy: -163.737625
where:
bonds (distance) C4'-P energy: -30.080
bonds (distance) P-C4' energy: -29.746
flat angles C4'-P-C4' energy: -32.554
flat angles P-C4'-P energy: -23.375
tors. eta vs tors. theta energy: -47.983
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 455
Temperature: 1.050000
Total energy: -549.206921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.206921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.263978 (E_RNA)
where:
Base-Base interactions energy: -383.627
where: short stacking energy: -149.114
Base-Backbone interact. energy: -0.212
local terms energy: -165.424931
where:
bonds (distance) C4'-P energy: -30.371
bonds (distance) P-C4' energy: -24.973
flat angles C4'-P-C4' energy: -30.954
flat angles P-C4'-P energy: -27.208
tors. eta vs tors. theta energy: -51.919
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 455
Temperature: 1.100000
Total energy: -531.292854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.292854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.644775 (E_RNA)
where:
Base-Base interactions energy: -387.247
where: short stacking energy: -153.770
Base-Backbone interact. energy: -0.002
local terms energy: -144.395715
where:
bonds (distance) C4'-P energy: -20.031
bonds (distance) P-C4' energy: -25.958
flat angles C4'-P-C4' energy: -29.713
flat angles P-C4'-P energy: -22.404
tors. eta vs tors. theta energy: -46.290
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 455
Temperature: 1.150000
Total energy: -517.665083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.665083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.185510 (E_RNA)
where:
Base-Base interactions energy: -370.040
where: short stacking energy: -145.126
Base-Backbone interact. energy: -0.004
local terms energy: -148.141472
where:
bonds (distance) C4'-P energy: -24.430
bonds (distance) P-C4' energy: -23.339
flat angles C4'-P-C4' energy: -31.182
flat angles P-C4'-P energy: -21.878
tors. eta vs tors. theta energy: -47.312
Dist. restrs. and SS energy: 0.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 455
Temperature: 1.200000
Total energy: -503.976124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.976124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.945862 (E_RNA)
where:
Base-Base interactions energy: -357.678
where: short stacking energy: -140.881
Base-Backbone interact. energy: -0.416
local terms energy: -146.852681
where:
bonds (distance) C4'-P energy: -22.406
bonds (distance) P-C4' energy: -23.599
flat angles C4'-P-C4' energy: -30.848
flat angles P-C4'-P energy: -24.409
tors. eta vs tors. theta energy: -45.591
Dist. restrs. and SS energy: 0.970 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 455
Temperature: 1.250000
Total energy: -512.932555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.932555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.173393 (E_RNA)
where:
Base-Base interactions energy: -374.479
where: short stacking energy: -137.588
Base-Backbone interact. energy: -0.153
local terms energy: -138.861125
where:
bonds (distance) C4'-P energy: -26.131
bonds (distance) P-C4' energy: -25.454
flat angles C4'-P-C4' energy: -24.669
flat angles P-C4'-P energy: -18.801
tors. eta vs tors. theta energy: -43.807
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 455
Temperature: 1.300000
Total energy: -512.161811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.161811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.661356 (E_RNA)
where:
Base-Base interactions energy: -358.798
where: short stacking energy: -138.694
Base-Backbone interact. energy: -0.003
local terms energy: -153.860224
where:
bonds (distance) C4'-P energy: -29.306
bonds (distance) P-C4' energy: -28.852
flat angles C4'-P-C4' energy: -28.798
flat angles P-C4'-P energy: -18.927
tors. eta vs tors. theta energy: -47.977
Dist. restrs. and SS energy: 0.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 455
Temperature: 1.350000
Total energy: -507.529404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.529404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.642201 (E_RNA)
where:
Base-Base interactions energy: -372.313
where: short stacking energy: -142.532
Base-Backbone interact. energy: -0.001
local terms energy: -135.327618
where:
bonds (distance) C4'-P energy: -20.004
bonds (distance) P-C4' energy: -21.115
flat angles C4'-P-C4' energy: -30.793
flat angles P-C4'-P energy: -16.255
tors. eta vs tors. theta energy: -47.160
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 456
Temperature: 0.900000
Total energy: -562.426658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.426658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.591153 (E_RNA)
where:
Base-Base interactions energy: -396.210
where: short stacking energy: -157.479
Base-Backbone interact. energy: -0.005
local terms energy: -167.337749
where:
bonds (distance) C4'-P energy: -26.694
bonds (distance) P-C4' energy: -33.669
flat angles C4'-P-C4' energy: -33.393
flat angles P-C4'-P energy: -25.006
tors. eta vs tors. theta energy: -48.575
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.962 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 456
Temperature: 0.950000
Total energy: -558.806787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.806787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.154320 (E_RNA)
where:
Base-Base interactions energy: -403.380
where: short stacking energy: -163.867
Base-Backbone interact. energy: -0.289
local terms energy: -158.371377
where:
bonds (distance) C4'-P energy: -25.755
bonds (distance) P-C4' energy: -29.521
flat angles C4'-P-C4' energy: -32.459
flat angles P-C4'-P energy: -18.509
tors. eta vs tors. theta energy: -52.128
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.886 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 456
Temperature: 1.000000
Total energy: -556.629152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.629152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.781322 (E_RNA)
where:
Base-Base interactions energy: -404.329
where: short stacking energy: -159.683
Base-Backbone interact. energy: -0.021
local terms energy: -152.431162
where:
bonds (distance) C4'-P energy: -27.285
bonds (distance) P-C4' energy: -27.383
flat angles C4'-P-C4' energy: -27.240
flat angles P-C4'-P energy: -23.693
tors. eta vs tors. theta energy: -46.830
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 456
Temperature: 1.050000
Total energy: -544.809053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.809053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.116080 (E_RNA)
where:
Base-Base interactions energy: -392.214
where: short stacking energy: -153.082
Base-Backbone interact. energy: -0.005
local terms energy: -152.897331
where:
bonds (distance) C4'-P energy: -22.873
bonds (distance) P-C4' energy: -26.666
flat angles C4'-P-C4' energy: -31.536
flat angles P-C4'-P energy: -26.273
tors. eta vs tors. theta energy: -45.549
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 456
Temperature: 1.100000
Total energy: -521.016322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.016322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.940928 (E_RNA)
where:
Base-Base interactions energy: -376.218
where: short stacking energy: -148.919
Base-Backbone interact. energy: -0.012
local terms energy: -145.802290
where:
bonds (distance) C4'-P energy: -25.707
bonds (distance) P-C4' energy: -27.293
flat angles C4'-P-C4' energy: -25.501
flat angles P-C4'-P energy: -22.192
tors. eta vs tors. theta energy: -45.109
Dist. restrs. and SS energy: 0.925 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 456
Temperature: 1.150000
Total energy: -509.507708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.507708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.948706 (E_RNA)
where:
Base-Base interactions energy: -369.435
where: short stacking energy: -142.567
Base-Backbone interact. energy: -0.084
local terms energy: -144.340201
where:
bonds (distance) C4'-P energy: -26.668
bonds (distance) P-C4' energy: -26.206
flat angles C4'-P-C4' energy: -31.054
flat angles P-C4'-P energy: -12.980
tors. eta vs tors. theta energy: -47.432
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.911 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 456
Temperature: 1.200000
Total energy: -520.174214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.174214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.500695 (E_RNA)
where:
Base-Base interactions energy: -368.786
where: short stacking energy: -140.486
Base-Backbone interact. energy: 0.354
local terms energy: -152.068876
where:
bonds (distance) C4'-P energy: -28.023
bonds (distance) P-C4' energy: -26.754
flat angles C4'-P-C4' energy: -30.885
flat angles P-C4'-P energy: -19.110
tors. eta vs tors. theta energy: -47.297
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 456
Temperature: 1.250000
Total energy: -517.786952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.786952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.151225 (E_RNA)
where:
Base-Base interactions energy: -372.412
where: short stacking energy: -140.810
Base-Backbone interact. energy: -0.112
local terms energy: -146.726472
where:
bonds (distance) C4'-P energy: -28.448
bonds (distance) P-C4' energy: -23.429
flat angles C4'-P-C4' energy: -31.898
flat angles P-C4'-P energy: -19.554
tors. eta vs tors. theta energy: -43.397
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.100 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 456
Temperature: 1.300000
Total energy: -497.159594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.159594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.904237 (E_RNA)
where:
Base-Base interactions energy: -358.077
where: short stacking energy: -139.293
Base-Backbone interact. energy: -0.032
local terms energy: -139.795060
where:
bonds (distance) C4'-P energy: -23.462
bonds (distance) P-C4' energy: -25.247
flat angles C4'-P-C4' energy: -29.609
flat angles P-C4'-P energy: -17.301
tors. eta vs tors. theta energy: -44.177
Dist. restrs. and SS energy: 0.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 456
Temperature: 1.350000
Total energy: -514.051191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.051191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.329462 (E_RNA)
where:
Base-Base interactions energy: -363.936
where: short stacking energy: -139.348
Base-Backbone interact. energy: -0.002
local terms energy: -150.698341
where:
bonds (distance) C4'-P energy: -25.981
bonds (distance) P-C4' energy: -30.593
flat angles C4'-P-C4' energy: -25.016
flat angles P-C4'-P energy: -20.695
tors. eta vs tors. theta energy: -48.414
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 457
Temperature: 0.900000
Total energy: -565.589101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.589101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.840636 (E_RNA)
where:
Base-Base interactions energy: -400.393
where: short stacking energy: -157.160
Base-Backbone interact. energy: -0.003
local terms energy: -165.682693
where:
bonds (distance) C4'-P energy: -28.649
bonds (distance) P-C4' energy: -31.146
flat angles C4'-P-C4' energy: -31.535
flat angles P-C4'-P energy: -27.506
tors. eta vs tors. theta energy: -46.846
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 457
Temperature: 0.950000
Total energy: -563.616266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.616266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.714939 (E_RNA)
where:
Base-Base interactions energy: -402.430
where: short stacking energy: -162.660
Base-Backbone interact. energy: -0.004
local terms energy: -161.280804
where:
bonds (distance) C4'-P energy: -25.614
bonds (distance) P-C4' energy: -28.518
flat angles C4'-P-C4' energy: -36.220
flat angles P-C4'-P energy: -23.426
tors. eta vs tors. theta energy: -47.503
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 457
Temperature: 1.000000
Total energy: -555.308832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.308832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.686121 (E_RNA)
where:
Base-Base interactions energy: -396.506
where: short stacking energy: -151.408
Base-Backbone interact. energy: -0.043
local terms energy: -159.136781
where:
bonds (distance) C4'-P energy: -29.152
bonds (distance) P-C4' energy: -29.196
flat angles C4'-P-C4' energy: -31.141
flat angles P-C4'-P energy: -21.286
tors. eta vs tors. theta energy: -48.361
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 457
Temperature: 1.050000
Total energy: -543.092746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.092746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.338957 (E_RNA)
where:
Base-Base interactions energy: -380.917
where: short stacking energy: -150.069
Base-Backbone interact. energy: -0.002
local terms energy: -162.419423
where:
bonds (distance) C4'-P energy: -28.748
bonds (distance) P-C4' energy: -30.591
flat angles C4'-P-C4' energy: -31.053
flat angles P-C4'-P energy: -23.284
tors. eta vs tors. theta energy: -48.744
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 457
Temperature: 1.100000
Total energy: -515.525284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.525284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.845048 (E_RNA)
where:
Base-Base interactions energy: -370.963
where: short stacking energy: -143.674
Base-Backbone interact. energy: -0.023
local terms energy: -144.859667
where:
bonds (distance) C4'-P energy: -28.844
bonds (distance) P-C4' energy: -21.629
flat angles C4'-P-C4' energy: -28.370
flat angles P-C4'-P energy: -21.541
tors. eta vs tors. theta energy: -44.476
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 457
Temperature: 1.150000
Total energy: -523.940397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.940397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.304466 (E_RNA)
where:
Base-Base interactions energy: -375.911
where: short stacking energy: -146.580
Base-Backbone interact. energy: 3.043
local terms energy: -152.003715
where:
bonds (distance) C4'-P energy: -23.792
bonds (distance) P-C4' energy: -25.659
flat angles C4'-P-C4' energy: -31.026
flat angles P-C4'-P energy: -23.243
tors. eta vs tors. theta energy: -48.285
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 457
Temperature: 1.200000
Total energy: -519.669207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.669207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.946540 (E_RNA)
where:
Base-Base interactions energy: -368.621
where: short stacking energy: -142.542
Base-Backbone interact. energy: 0.622
local terms energy: -151.947411
where:
bonds (distance) C4'-P energy: -27.414
bonds (distance) P-C4' energy: -27.597
flat angles C4'-P-C4' energy: -29.464
flat angles P-C4'-P energy: -21.680
tors. eta vs tors. theta energy: -45.792
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: 9
=====================================
Write number: 457
Temperature: 1.250000
Total energy: -506.175578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.175578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.880128 (E_RNA)
where:
Base-Base interactions energy: -366.782
where: short stacking energy: -141.092
Base-Backbone interact. energy: -0.004
local terms energy: -140.094171
where:
bonds (distance) C4'-P energy: -25.189
bonds (distance) P-C4' energy: -24.893
flat angles C4'-P-C4' energy: -26.866
flat angles P-C4'-P energy: -18.705
tors. eta vs tors. theta energy: -44.441
Dist. restrs. and SS energy: 0.705 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 457
Temperature: 1.300000
Total energy: -491.420114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.420114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.316865 (E_RNA)
where:
Base-Base interactions energy: -351.035
where: short stacking energy: -133.495
Base-Backbone interact. energy: -0.003
local terms energy: -141.278013
where:
bonds (distance) C4'-P energy: -28.507
bonds (distance) P-C4' energy: -25.907
flat angles C4'-P-C4' energy: -25.575
flat angles P-C4'-P energy: -17.390
tors. eta vs tors. theta energy: -43.898
Dist. restrs. and SS energy: 0.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 457
Temperature: 1.350000
Total energy: -489.448835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.448835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.981838 (E_RNA)
where:
Base-Base interactions energy: -351.315
where: short stacking energy: -129.266
Base-Backbone interact. energy: -0.245
local terms energy: -138.421376
where:
bonds (distance) C4'-P energy: -17.851
bonds (distance) P-C4' energy: -29.424
flat angles C4'-P-C4' energy: -25.079
flat angles P-C4'-P energy: -22.776
tors. eta vs tors. theta energy: -43.291
Dist. restrs. and SS energy: 0.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 458
Temperature: 0.900000
Total energy: -574.222980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.222980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.431603 (E_RNA)
where:
Base-Base interactions energy: -411.716
where: short stacking energy: -164.327
Base-Backbone interact. energy: -0.003
local terms energy: -163.886327
where:
bonds (distance) C4'-P energy: -24.174
bonds (distance) P-C4' energy: -28.117
flat angles C4'-P-C4' energy: -32.787
flat angles P-C4'-P energy: -28.574
tors. eta vs tors. theta energy: -50.234
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.174 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 458
Temperature: 0.950000
Total energy: -565.486290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.486290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.692267 (E_RNA)
where:
Base-Base interactions energy: -408.269
where: short stacking energy: -163.202
Base-Backbone interact. energy: -0.004
local terms energy: -157.482395
where:
bonds (distance) C4'-P energy: -23.109
bonds (distance) P-C4' energy: -28.441
flat angles C4'-P-C4' energy: -30.377
flat angles P-C4'-P energy: -21.738
tors. eta vs tors. theta energy: -53.817
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 458
Temperature: 1.000000
Total energy: -554.220595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.220595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.493419 (E_RNA)
where:
Base-Base interactions energy: -400.884
where: short stacking energy: -162.340
Base-Backbone interact. energy: -0.002
local terms energy: -153.607354
where:
bonds (distance) C4'-P energy: -26.829
bonds (distance) P-C4' energy: -28.263
flat angles C4'-P-C4' energy: -28.171
flat angles P-C4'-P energy: -21.357
tors. eta vs tors. theta energy: -48.986
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 458
Temperature: 1.050000
Total energy: -530.467708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.467708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.805262 (E_RNA)
where:
Base-Base interactions energy: -379.930
where: short stacking energy: -148.897
Base-Backbone interact. energy: -0.007
local terms energy: -151.163146
where:
bonds (distance) C4'-P energy: -29.910
bonds (distance) P-C4' energy: -23.684
flat angles C4'-P-C4' energy: -29.213
flat angles P-C4'-P energy: -23.525
tors. eta vs tors. theta energy: -44.830
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 458
Temperature: 1.100000
Total energy: -529.601369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.601369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.754021 (E_RNA)
where:
Base-Base interactions energy: -376.904
where: short stacking energy: -146.722
Base-Backbone interact. energy: -0.825
local terms energy: -152.025333
where:
bonds (distance) C4'-P energy: -21.129
bonds (distance) P-C4' energy: -27.263
flat angles C4'-P-C4' energy: -30.271
flat angles P-C4'-P energy: -26.145
tors. eta vs tors. theta energy: -47.217
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 458
Temperature: 1.150000
Total energy: -510.749766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.749766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.133918 (E_RNA)
where:
Base-Base interactions energy: -364.898
where: short stacking energy: -143.546
Base-Backbone interact. energy: -0.083
local terms energy: -146.493169
where:
bonds (distance) C4'-P energy: -19.972
bonds (distance) P-C4' energy: -29.008
flat angles C4'-P-C4' energy: -30.768
flat angles P-C4'-P energy: -20.825
tors. eta vs tors. theta energy: -45.921
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 458
Temperature: 1.200000
Total energy: -519.095991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.095991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.532117 (E_RNA)
where:
Base-Base interactions energy: -361.599
where: short stacking energy: -140.583
Base-Backbone interact. energy: -0.026
local terms energy: -157.907356
where:
bonds (distance) C4'-P energy: -32.185
bonds (distance) P-C4' energy: -22.095
flat angles C4'-P-C4' energy: -34.192
flat angles P-C4'-P energy: -22.652
tors. eta vs tors. theta energy: -46.784
Dist. restrs. and SS energy: 0.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 458
Temperature: 1.250000
Total energy: -515.215865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.215865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.467787 (E_RNA)
where:
Base-Base interactions energy: -377.861
where: short stacking energy: -152.794
Base-Backbone interact. energy: -0.002
local terms energy: -138.604240
where:
bonds (distance) C4'-P energy: -23.743
bonds (distance) P-C4' energy: -23.962
flat angles C4'-P-C4' energy: -26.372
flat angles P-C4'-P energy: -18.236
tors. eta vs tors. theta energy: -46.290
Dist. restrs. and SS energy: 1.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 458
Temperature: 1.300000
Total energy: -500.234385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.234385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.501241 (E_RNA)
where:
Base-Base interactions energy: -371.835
where: short stacking energy: -151.885
Base-Backbone interact. energy: -0.027
local terms energy: -130.320205
where:
bonds (distance) C4'-P energy: -16.034
bonds (distance) P-C4' energy: -21.176
flat angles C4'-P-C4' energy: -27.691
flat angles P-C4'-P energy: -23.626
tors. eta vs tors. theta energy: -41.794
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.682 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 458
Temperature: 1.350000
Total energy: -483.192121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.192121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.315083 (E_RNA)
where:
Base-Base interactions energy: -339.631
where: short stacking energy: -129.252
Base-Backbone interact. energy: -0.801
local terms energy: -145.678010
where:
bonds (distance) C4'-P energy: -20.613
bonds (distance) P-C4' energy: -29.919
flat angles C4'-P-C4' energy: -30.620
flat angles P-C4'-P energy: -21.943
tors. eta vs tors. theta energy: -42.583
Dist. restrs. and SS energy: 2.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.795 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 459
Temperature: 0.900000
Total energy: -565.424638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.424638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.903390 (E_RNA)
where:
Base-Base interactions energy: -393.967
where: short stacking energy: -158.107
Base-Backbone interact. energy: -0.102
local terms energy: -172.001347
where:
bonds (distance) C4'-P energy: -32.567
bonds (distance) P-C4' energy: -29.206
flat angles C4'-P-C4' energy: -35.382
flat angles P-C4'-P energy: -25.254
tors. eta vs tors. theta energy: -49.592
Dist. restrs. and SS energy: 0.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 459
Temperature: 0.950000
Total energy: -553.190892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.190892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.409569 (E_RNA)
where:
Base-Base interactions energy: -400.076
where: short stacking energy: -160.258
Base-Backbone interact. energy: -0.002
local terms energy: -154.300742
where:
bonds (distance) C4'-P energy: -24.777
bonds (distance) P-C4' energy: -28.164
flat angles C4'-P-C4' energy: -29.249
flat angles P-C4'-P energy: -24.316
tors. eta vs tors. theta energy: -47.794
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.969 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 459
Temperature: 1.000000
Total energy: -560.976130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.976130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.396899 (E_RNA)
where:
Base-Base interactions energy: -410.140
where: short stacking energy: -159.911
Base-Backbone interact. energy: -0.059
local terms energy: -151.198766
where:
bonds (distance) C4'-P energy: -23.252
bonds (distance) P-C4' energy: -28.071
flat angles C4'-P-C4' energy: -31.388
flat angles P-C4'-P energy: -21.583
tors. eta vs tors. theta energy: -46.906
Dist. restrs. and SS energy: 0.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 459
Temperature: 1.050000
Total energy: -532.329548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.329548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.577591 (E_RNA)
where:
Base-Base interactions energy: -382.073
where: short stacking energy: -140.170
Base-Backbone interact. energy: -0.014
local terms energy: -150.490805
where:
bonds (distance) C4'-P energy: -25.970
bonds (distance) P-C4' energy: -25.105
flat angles C4'-P-C4' energy: -29.457
flat angles P-C4'-P energy: -23.634
tors. eta vs tors. theta energy: -46.325
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 459
Temperature: 1.100000
Total energy: -526.723950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.723950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.014351 (E_RNA)
where:
Base-Base interactions energy: -380.872
where: short stacking energy: -154.271
Base-Backbone interact. energy: -0.014
local terms energy: -146.148729
where:
bonds (distance) C4'-P energy: -16.924
bonds (distance) P-C4' energy: -27.201
flat angles C4'-P-C4' energy: -32.255
flat angles P-C4'-P energy: -23.166
tors. eta vs tors. theta energy: -46.603
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 459
Temperature: 1.150000
Total energy: -511.631990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.631990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.832200 (E_RNA)
where:
Base-Base interactions energy: -378.281
where: short stacking energy: -150.286
Base-Backbone interact. energy: -0.049
local terms energy: -133.502262
where:
bonds (distance) C4'-P energy: -21.395
bonds (distance) P-C4' energy: -21.841
flat angles C4'-P-C4' energy: -26.495
flat angles P-C4'-P energy: -16.687
tors. eta vs tors. theta energy: -47.085
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 459
Temperature: 1.200000
Total energy: -514.026166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.026166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.704231 (E_RNA)
where:
Base-Base interactions energy: -374.996
where: short stacking energy: -143.173
Base-Backbone interact. energy: -0.003
local terms energy: -139.705545
where:
bonds (distance) C4'-P energy: -19.922
bonds (distance) P-C4' energy: -27.825
flat angles C4'-P-C4' energy: -29.593
flat angles P-C4'-P energy: -18.731
tors. eta vs tors. theta energy: -43.634
Dist. restrs. and SS energy: 0.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 459
Temperature: 1.250000
Total energy: -521.956377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.956377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.384643 (E_RNA)
where:
Base-Base interactions energy: -365.948
where: short stacking energy: -142.624
Base-Backbone interact. energy: -0.159
local terms energy: -156.278154
where:
bonds (distance) C4'-P energy: -26.223
bonds (distance) P-C4' energy: -30.546
flat angles C4'-P-C4' energy: -29.357
flat angles P-C4'-P energy: -24.458
tors. eta vs tors. theta energy: -45.694
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 459
Temperature: 1.300000
Total energy: -506.679305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.679305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.193473 (E_RNA)
where:
Base-Base interactions energy: -362.250
where: short stacking energy: -135.969
Base-Backbone interact. energy: -0.071
local terms energy: -144.872494
where:
bonds (distance) C4'-P energy: -21.919
bonds (distance) P-C4' energy: -26.017
flat angles C4'-P-C4' energy: -30.713
flat angles P-C4'-P energy: -18.352
tors. eta vs tors. theta energy: -47.871
Dist. restrs. and SS energy: 0.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 459
Temperature: 1.350000
Total energy: -502.066559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.066559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.564309 (E_RNA)
where:
Base-Base interactions energy: -361.303
where: short stacking energy: -136.993
Base-Backbone interact. energy: -0.163
local terms energy: -141.828133
where:
bonds (distance) C4'-P energy: -23.767
bonds (distance) P-C4' energy: -23.362
flat angles C4'-P-C4' energy: -27.248
flat angles P-C4'-P energy: -21.738
tors. eta vs tors. theta energy: -45.713
Dist. restrs. and SS energy: 0.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 460
Temperature: 0.900000
Total energy: -570.159771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.159771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.338020 (E_RNA)
where:
Base-Base interactions energy: -407.564
where: short stacking energy: -166.385
Base-Backbone interact. energy: -0.057
local terms energy: -162.716950
where:
bonds (distance) C4'-P energy: -28.128
bonds (distance) P-C4' energy: -26.752
flat angles C4'-P-C4' energy: -34.041
flat angles P-C4'-P energy: -22.950
tors. eta vs tors. theta energy: -50.846
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 460
Temperature: 0.950000
Total energy: -549.821140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.821140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.180953 (E_RNA)
where:
Base-Base interactions energy: -390.669
where: short stacking energy: -160.009
Base-Backbone interact. energy: -0.043
local terms energy: -161.914537
where:
bonds (distance) C4'-P energy: -21.648
bonds (distance) P-C4' energy: -32.527
flat angles C4'-P-C4' energy: -34.352
flat angles P-C4'-P energy: -24.385
tors. eta vs tors. theta energy: -49.003
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.446 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 460
Temperature: 1.000000
Total energy: -553.203382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.203382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.299645 (E_RNA)
where:
Base-Base interactions energy: -398.114
where: short stacking energy: -155.116
Base-Backbone interact. energy: -0.042
local terms energy: -155.144131
where:
bonds (distance) C4'-P energy: -24.713
bonds (distance) P-C4' energy: -24.734
flat angles C4'-P-C4' energy: -32.574
flat angles P-C4'-P energy: -25.512
tors. eta vs tors. theta energy: -47.611
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 460
Temperature: 1.050000
Total energy: -534.899234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.899234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.056952 (E_RNA)
where:
Base-Base interactions energy: -390.909
where: short stacking energy: -154.074
Base-Backbone interact. energy: -0.004
local terms energy: -144.144504
where:
bonds (distance) C4'-P energy: -28.045
bonds (distance) P-C4' energy: -29.053
flat angles C4'-P-C4' energy: -22.095
flat angles P-C4'-P energy: -19.927
tors. eta vs tors. theta energy: -45.025
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: 460
Temperature: 1.100000
Total energy: -518.459726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.459726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.784313 (E_RNA)
where:
Base-Base interactions energy: -380.638
where: short stacking energy: -148.325
Base-Backbone interact. energy: -0.057
local terms energy: -139.596811
where:
bonds (distance) C4'-P energy: -25.333
bonds (distance) P-C4' energy: -23.448
flat angles C4'-P-C4' energy: -29.626
flat angles P-C4'-P energy: -17.798
tors. eta vs tors. theta energy: -43.392
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.507 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 460
Temperature: 1.150000
Total energy: -531.467001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.467001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.677679 (E_RNA)
where:
Base-Base interactions energy: -377.512
where: short stacking energy: -151.285
Base-Backbone interact. energy: -0.774
local terms energy: -153.391314
where:
bonds (distance) C4'-P energy: -28.820
bonds (distance) P-C4' energy: -23.312
flat angles C4'-P-C4' energy: -31.614
flat angles P-C4'-P energy: -21.658
tors. eta vs tors. theta energy: -47.987
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: 3
=====================================
Write number: 460
Temperature: 1.200000
Total energy: -515.481437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.481437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.832907 (E_RNA)
where:
Base-Base interactions energy: -374.836
where: short stacking energy: -150.835
Base-Backbone interact. energy: -0.124
local terms energy: -140.873591
where:
bonds (distance) C4'-P energy: -21.437
bonds (distance) P-C4' energy: -23.817
flat angles C4'-P-C4' energy: -30.188
flat angles P-C4'-P energy: -16.744
tors. eta vs tors. theta energy: -48.688
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 460
Temperature: 1.250000
Total energy: -511.597736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.597736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.707974 (E_RNA)
where:
Base-Base interactions energy: -372.975
where: short stacking energy: -146.588
Base-Backbone interact. energy: -0.058
local terms energy: -138.674552
where:
bonds (distance) C4'-P energy: -22.284
bonds (distance) P-C4' energy: -25.841
flat angles C4'-P-C4' energy: -31.938
flat angles P-C4'-P energy: -13.941
tors. eta vs tors. theta energy: -44.670
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 460
Temperature: 1.300000
Total energy: -499.229311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.229311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.667256 (E_RNA)
where:
Base-Base interactions energy: -367.964
where: short stacking energy: -139.063
Base-Backbone interact. energy: -0.027
local terms energy: -131.675761
where:
bonds (distance) C4'-P energy: -18.227
bonds (distance) P-C4' energy: -25.619
flat angles C4'-P-C4' energy: -25.754
flat angles P-C4'-P energy: -19.089
tors. eta vs tors. theta energy: -42.986
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 460
Temperature: 1.350000
Total energy: -482.207756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.207756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.355418 (E_RNA)
where:
Base-Base interactions energy: -346.984
where: short stacking energy: -134.463
Base-Backbone interact. energy: 1.880
local terms energy: -138.642505
where:
bonds (distance) C4'-P energy: -23.192
bonds (distance) P-C4' energy: -25.089
flat angles C4'-P-C4' energy: -26.419
flat angles P-C4'-P energy: -22.768
tors. eta vs tors. theta energy: -41.176
Dist. restrs. and SS energy: 1.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 461
Temperature: 0.900000
Total energy: -566.599765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.599765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.776662 (E_RNA)
where:
Base-Base interactions energy: -406.282
where: short stacking energy: -163.820
Base-Backbone interact. energy: -0.021
local terms energy: -160.473060
where:
bonds (distance) C4'-P energy: -27.400
bonds (distance) P-C4' energy: -29.632
flat angles C4'-P-C4' energy: -32.299
flat angles P-C4'-P energy: -22.672
tors. eta vs tors. theta energy: -48.470
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: 1
=====================================
Write number: 461
Temperature: 0.950000
Total energy: -554.183651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.183651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.668766 (E_RNA)
where:
Base-Base interactions energy: -399.480
where: short stacking energy: -158.480
Base-Backbone interact. energy: -0.001
local terms energy: -156.864956
where:
bonds (distance) C4'-P energy: -26.101
bonds (distance) P-C4' energy: -26.022
flat angles C4'-P-C4' energy: -33.925
flat angles P-C4'-P energy: -23.555
tors. eta vs tors. theta energy: -47.262
Dist. restrs. and SS energy: 0.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.677 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 461
Temperature: 1.000000
Total energy: -560.035255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.035255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.041326 (E_RNA)
where:
Base-Base interactions energy: -401.124
where: short stacking energy: -156.363
Base-Backbone interact. energy: -1.490
local terms energy: -157.428061
where:
bonds (distance) C4'-P energy: -27.811
bonds (distance) P-C4' energy: -28.804
flat angles C4'-P-C4' energy: -30.557
flat angles P-C4'-P energy: -23.595
tors. eta vs tors. theta energy: -46.661
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 461
Temperature: 1.050000
Total energy: -544.869749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.869749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.273740 (E_RNA)
where:
Base-Base interactions energy: -388.820
where: short stacking energy: -150.168
Base-Backbone interact. energy: -0.051
local terms energy: -156.402910
where:
bonds (distance) C4'-P energy: -23.434
bonds (distance) P-C4' energy: -28.020
flat angles C4'-P-C4' energy: -32.294
flat angles P-C4'-P energy: -25.573
tors. eta vs tors. theta energy: -47.082
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 461
Temperature: 1.100000
Total energy: -534.905259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.905259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.141317 (E_RNA)
where:
Base-Base interactions energy: -379.698
where: short stacking energy: -151.922
Base-Backbone interact. energy: -0.419
local terms energy: -155.024383
where:
bonds (distance) C4'-P energy: -26.960
bonds (distance) P-C4' energy: -28.524
flat angles C4'-P-C4' energy: -33.504
flat angles P-C4'-P energy: -19.983
tors. eta vs tors. theta energy: -46.054
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 461
Temperature: 1.150000
Total energy: -520.127576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.127576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.441964 (E_RNA)
where:
Base-Base interactions energy: -363.069
where: short stacking energy: -135.482
Base-Backbone interact. energy: -0.002
local terms energy: -157.370636
where:
bonds (distance) C4'-P energy: -31.227
bonds (distance) P-C4' energy: -27.427
flat angles C4'-P-C4' energy: -30.333
flat angles P-C4'-P energy: -23.001
tors. eta vs tors. theta energy: -45.383
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 461
Temperature: 1.200000
Total energy: -511.784089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.784089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.946006 (E_RNA)
where:
Base-Base interactions energy: -365.919
where: short stacking energy: -138.494
Base-Backbone interact. energy: -0.230
local terms energy: -147.244714
where:
bonds (distance) C4'-P energy: -25.114
bonds (distance) P-C4' energy: -25.558
flat angles C4'-P-C4' energy: -27.241
flat angles P-C4'-P energy: -23.848
tors. eta vs tors. theta energy: -45.484
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.448 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 461
Temperature: 1.250000
Total energy: -499.404619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.404619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.448402 (E_RNA)
where:
Base-Base interactions energy: -364.319
where: short stacking energy: -135.143
Base-Backbone interact. energy: -0.147
local terms energy: -134.981840
where:
bonds (distance) C4'-P energy: -17.798
bonds (distance) P-C4' energy: -21.706
flat angles C4'-P-C4' energy: -27.994
flat angles P-C4'-P energy: -24.948
tors. eta vs tors. theta energy: -42.536
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: 9, replica: 9
=====================================
Write number: 461
Temperature: 1.300000
Total energy: -499.538003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.538003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.679396 (E_RNA)
where:
Base-Base interactions energy: -358.258
where: short stacking energy: -135.672
Base-Backbone interact. energy: -0.131
local terms energy: -141.290532
where:
bonds (distance) C4'-P energy: -19.888
bonds (distance) P-C4' energy: -25.674
flat angles C4'-P-C4' energy: -28.781
flat angles P-C4'-P energy: -25.013
tors. eta vs tors. theta energy: -41.934
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: 10, replica: 8
=====================================
Write number: 461
Temperature: 1.350000
Total energy: -501.385461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.385461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.613863 (E_RNA)
where:
Base-Base interactions energy: -361.562
where: short stacking energy: -142.982
Base-Backbone interact. energy: 1.865
local terms energy: -141.917187
where:
bonds (distance) C4'-P energy: -18.379
bonds (distance) P-C4' energy: -21.839
flat angles C4'-P-C4' energy: -32.806
flat angles P-C4'-P energy: -20.996
tors. eta vs tors. theta energy: -47.897
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 462
Temperature: 0.900000
Total energy: -559.558852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.558852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.828377 (E_RNA)
where:
Base-Base interactions energy: -411.827
where: short stacking energy: -161.619
Base-Backbone interact. energy: -0.016
local terms energy: -149.608333
where:
bonds (distance) C4'-P energy: -23.949
bonds (distance) P-C4' energy: -24.070
flat angles C4'-P-C4' energy: -30.986
flat angles P-C4'-P energy: -21.147
tors. eta vs tors. theta energy: -49.456
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.623 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 462
Temperature: 0.950000
Total energy: -557.173776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.173776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.424403 (E_RNA)
where:
Base-Base interactions energy: -396.332
where: short stacking energy: -154.199
Base-Backbone interact. energy: -0.000
local terms energy: -161.437756
where:
bonds (distance) C4'-P energy: -25.081
bonds (distance) P-C4' energy: -31.784
flat angles C4'-P-C4' energy: -33.174
flat angles P-C4'-P energy: -23.967
tors. eta vs tors. theta energy: -47.432
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 462
Temperature: 1.000000
Total energy: -543.963707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.963707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.168547 (E_RNA)
where:
Base-Base interactions energy: -395.664
where: short stacking energy: -154.870
Base-Backbone interact. energy: -0.166
local terms energy: -148.337605
where:
bonds (distance) C4'-P energy: -23.271
bonds (distance) P-C4' energy: -26.444
flat angles C4'-P-C4' energy: -28.820
flat angles P-C4'-P energy: -21.844
tors. eta vs tors. theta energy: -47.959
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 462
Temperature: 1.050000
Total energy: -547.979127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.979127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.470366 (E_RNA)
where:
Base-Base interactions energy: -382.693
where: short stacking energy: -148.941
Base-Backbone interact. energy: -0.010
local terms energy: -165.767557
where:
bonds (distance) C4'-P energy: -30.341
bonds (distance) P-C4' energy: -28.870
flat angles C4'-P-C4' energy: -33.315
flat angles P-C4'-P energy: -25.225
tors. eta vs tors. theta energy: -48.017
Dist. restrs. and SS energy: 0.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 462
Temperature: 1.100000
Total energy: -522.085039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.085039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.252740 (E_RNA)
where:
Base-Base interactions energy: -378.048
where: short stacking energy: -146.271
Base-Backbone interact. energy: -0.009
local terms energy: -144.195450
where:
bonds (distance) C4'-P energy: -18.373
bonds (distance) P-C4' energy: -27.946
flat angles C4'-P-C4' energy: -31.156
flat angles P-C4'-P energy: -20.352
tors. eta vs tors. theta energy: -46.369
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 462
Temperature: 1.150000
Total energy: -521.465540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.465540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.550078 (E_RNA)
where:
Base-Base interactions energy: -375.378
where: short stacking energy: -146.492
Base-Backbone interact. energy: -0.021
local terms energy: -146.639533
where:
bonds (distance) C4'-P energy: -24.793
bonds (distance) P-C4' energy: -28.846
flat angles C4'-P-C4' energy: -28.103
flat angles P-C4'-P energy: -20.300
tors. eta vs tors. theta energy: -44.596
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 462
Temperature: 1.200000
Total energy: -515.282047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.282047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.756894 (E_RNA)
where:
Base-Base interactions energy: -368.727
where: short stacking energy: -140.524
Base-Backbone interact. energy: 0.198
local terms energy: -147.228020
where:
bonds (distance) C4'-P energy: -24.799
bonds (distance) P-C4' energy: -31.118
flat angles C4'-P-C4' energy: -28.988
flat angles P-C4'-P energy: -15.942
tors. eta vs tors. theta energy: -46.381
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 462
Temperature: 1.250000
Total energy: -516.169191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.169191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.399614 (E_RNA)
where:
Base-Base interactions energy: -377.420
where: short stacking energy: -146.263
Base-Backbone interact. energy: -0.080
local terms energy: -138.899883
where:
bonds (distance) C4'-P energy: -19.315
bonds (distance) P-C4' energy: -24.823
flat angles C4'-P-C4' energy: -30.316
flat angles P-C4'-P energy: -18.348
tors. eta vs tors. theta energy: -46.098
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 462
Temperature: 1.300000
Total energy: -506.250799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.250799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.585438 (E_RNA)
where:
Base-Base interactions energy: -361.242
where: short stacking energy: -136.475
Base-Backbone interact. energy: -0.492
local terms energy: -144.851537
where:
bonds (distance) C4'-P energy: -20.136
bonds (distance) P-C4' energy: -27.389
flat angles C4'-P-C4' energy: -29.162
flat angles P-C4'-P energy: -22.633
tors. eta vs tors. theta energy: -45.531
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 462
Temperature: 1.350000
Total energy: -482.979673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.979673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.061412 (E_RNA)
where:
Base-Base interactions energy: -347.411
where: short stacking energy: -134.291
Base-Backbone interact. energy: -1.624
local terms energy: -135.026856
where:
bonds (distance) C4'-P energy: -26.085
bonds (distance) P-C4' energy: -18.359
flat angles C4'-P-C4' energy: -27.326
flat angles P-C4'-P energy: -20.582
tors. eta vs tors. theta energy: -42.674
Dist. restrs. and SS energy: 1.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 463
Temperature: 0.900000
Total energy: -560.574750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.574750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.730329 (E_RNA)
where:
Base-Base interactions energy: -389.955
where: short stacking energy: -153.192
Base-Backbone interact. energy: -0.003
local terms energy: -171.873228
where:
bonds (distance) C4'-P energy: -31.477
bonds (distance) P-C4' energy: -32.943
flat angles C4'-P-C4' energy: -33.655
flat angles P-C4'-P energy: -25.637
tors. eta vs tors. theta energy: -48.162
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.101 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 463
Temperature: 0.950000
Total energy: -562.876736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.876736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.133755 (E_RNA)
where:
Base-Base interactions energy: -402.099
where: short stacking energy: -158.824
Base-Backbone interact. energy: -0.005
local terms energy: -161.029002
where:
bonds (distance) C4'-P energy: -25.881
bonds (distance) P-C4' energy: -30.809
flat angles C4'-P-C4' energy: -32.751
flat angles P-C4'-P energy: -23.260
tors. eta vs tors. theta energy: -48.328
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 463
Temperature: 1.000000
Total energy: -556.225001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.225001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.538186 (E_RNA)
where:
Base-Base interactions energy: -405.366
where: short stacking energy: -161.559
Base-Backbone interact. energy: -0.003
local terms energy: -152.261741
where:
bonds (distance) C4'-P energy: -24.622
bonds (distance) P-C4' energy: -25.514
flat angles C4'-P-C4' energy: -32.552
flat angles P-C4'-P energy: -20.724
tors. eta vs tors. theta energy: -48.849
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.092 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 463
Temperature: 1.050000
Total energy: -543.261545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.261545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.416966 (E_RNA)
where:
Base-Base interactions energy: -393.613
where: short stacking energy: -158.919
Base-Backbone interact. energy: -0.001
local terms energy: -149.803157
where:
bonds (distance) C4'-P energy: -24.249
bonds (distance) P-C4' energy: -25.852
flat angles C4'-P-C4' energy: -29.701
flat angles P-C4'-P energy: -21.552
tors. eta vs tors. theta energy: -48.449
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 463
Temperature: 1.100000
Total energy: -537.782928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.782928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.154589 (E_RNA)
where:
Base-Base interactions energy: -384.055
where: short stacking energy: -149.405
Base-Backbone interact. energy: -0.019
local terms energy: -154.080138
where:
bonds (distance) C4'-P energy: -25.005
bonds (distance) P-C4' energy: -30.817
flat angles C4'-P-C4' energy: -31.660
flat angles P-C4'-P energy: -21.459
tors. eta vs tors. theta energy: -45.139
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 463
Temperature: 1.150000
Total energy: -525.075082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.075082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.540747 (E_RNA)
where:
Base-Base interactions energy: -384.568
where: short stacking energy: -150.446
Base-Backbone interact. energy: -0.264
local terms energy: -141.273264
where:
bonds (distance) C4'-P energy: -22.041
bonds (distance) P-C4' energy: -23.654
flat angles C4'-P-C4' energy: -24.674
flat angles P-C4'-P energy: -21.460
tors. eta vs tors. theta energy: -49.444
Dist. restrs. and SS energy: 0.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 463
Temperature: 1.200000
Total energy: -501.595801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.595801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.096223 (E_RNA)
where:
Base-Base interactions energy: -372.877
where: short stacking energy: -140.188
Base-Backbone interact. energy: -0.092
local terms energy: -129.127730
where:
bonds (distance) C4'-P energy: -22.894
bonds (distance) P-C4' energy: -23.068
flat angles C4'-P-C4' energy: -31.344
flat angles P-C4'-P energy: -9.138
tors. eta vs tors. theta energy: -42.685
Dist. restrs. and SS energy: 0.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 463
Temperature: 1.250000
Total energy: -500.618122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.618122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.310580 (E_RNA)
where:
Base-Base interactions energy: -352.300
where: short stacking energy: -130.169
Base-Backbone interact. energy: -0.292
local terms energy: -148.718360
where:
bonds (distance) C4'-P energy: -21.457
bonds (distance) P-C4' energy: -28.546
flat angles C4'-P-C4' energy: -30.357
flat angles P-C4'-P energy: -21.835
tors. eta vs tors. theta energy: -46.523
Dist. restrs. and SS energy: 0.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 463
Temperature: 1.300000
Total energy: -501.364181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.364181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.602451 (E_RNA)
where:
Base-Base interactions energy: -365.392
where: short stacking energy: -138.317
Base-Backbone interact. energy: -0.112
local terms energy: -136.098057
where:
bonds (distance) C4'-P energy: -25.129
bonds (distance) P-C4' energy: -25.833
flat angles C4'-P-C4' energy: -24.372
flat angles P-C4'-P energy: -18.183
tors. eta vs tors. theta energy: -42.581
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 463
Temperature: 1.350000
Total energy: -492.870192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.870192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.190631 (E_RNA)
where:
Base-Base interactions energy: -360.228
where: short stacking energy: -132.149
Base-Backbone interact. energy: -0.010
local terms energy: -133.432222
where:
bonds (distance) C4'-P energy: -21.672
bonds (distance) P-C4' energy: -24.006
flat angles C4'-P-C4' energy: -28.277
flat angles P-C4'-P energy: -16.335
tors. eta vs tors. theta energy: -43.141
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 464
Temperature: 0.900000
Total energy: -570.258969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.258969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.049703 (E_RNA)
where:
Base-Base interactions energy: -406.849
where: short stacking energy: -161.393
Base-Backbone interact. energy: -0.000
local terms energy: -164.200719
where:
bonds (distance) C4'-P energy: -23.373
bonds (distance) P-C4' energy: -28.038
flat angles C4'-P-C4' energy: -35.116
flat angles P-C4'-P energy: -26.349
tors. eta vs tors. theta energy: -51.325
Dist. restrs. and SS energy: 0.791 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 464
Temperature: 0.950000
Total energy: -544.438242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.438242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.772287 (E_RNA)
where:
Base-Base interactions energy: -388.466
where: short stacking energy: -159.587
Base-Backbone interact. energy: -0.007
local terms energy: -156.298662
where:
bonds (distance) C4'-P energy: -28.934
bonds (distance) P-C4' energy: -23.573
flat angles C4'-P-C4' energy: -31.387
flat angles P-C4'-P energy: -23.319
tors. eta vs tors. theta energy: -49.086
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 464
Temperature: 1.000000
Total energy: -550.789852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.789852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.006348 (E_RNA)
where:
Base-Base interactions energy: -398.040
where: short stacking energy: -156.771
Base-Backbone interact. energy: -0.468
local terms energy: -152.620222
where:
bonds (distance) C4'-P energy: -21.186
bonds (distance) P-C4' energy: -25.578
flat angles C4'-P-C4' energy: -33.933
flat angles P-C4'-P energy: -23.499
tors. eta vs tors. theta energy: -48.425
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 464
Temperature: 1.050000
Total energy: -540.489194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.489194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.042219 (E_RNA)
where:
Base-Base interactions energy: -393.622
where: short stacking energy: -157.449
Base-Backbone interact. energy: -0.153
local terms energy: -147.266575
where:
bonds (distance) C4'-P energy: -23.953
bonds (distance) P-C4' energy: -24.787
flat angles C4'-P-C4' energy: -30.059
flat angles P-C4'-P energy: -21.869
tors. eta vs tors. theta energy: -46.598
Dist. restrs. and SS energy: 0.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 464
Temperature: 1.100000
Total energy: -527.482700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.482700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.984086 (E_RNA)
where:
Base-Base interactions energy: -378.655
where: short stacking energy: -142.964
Base-Backbone interact. energy: -0.570
local terms energy: -148.758913
where:
bonds (distance) C4'-P energy: -18.055
bonds (distance) P-C4' energy: -29.893
flat angles C4'-P-C4' energy: -31.074
flat angles P-C4'-P energy: -25.776
tors. eta vs tors. theta energy: -43.961
Dist. restrs. and SS energy: 0.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 464
Temperature: 1.150000
Total energy: -533.142761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.142761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.196428 (E_RNA)
where:
Base-Base interactions energy: -384.881
where: short stacking energy: -150.715
Base-Backbone interact. energy: -0.002
local terms energy: -148.312819
where:
bonds (distance) C4'-P energy: -26.882
bonds (distance) P-C4' energy: -21.395
flat angles C4'-P-C4' energy: -30.543
flat angles P-C4'-P energy: -22.438
tors. eta vs tors. theta energy: -47.054
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: 7, replica: 9
=====================================
Write number: 464
Temperature: 1.200000
Total energy: -522.727285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.727285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.221549 (E_RNA)
where:
Base-Base interactions energy: -368.884
where: short stacking energy: -140.700
Base-Backbone interact. energy: -0.586
local terms energy: -153.750761
where:
bonds (distance) C4'-P energy: -30.026
bonds (distance) P-C4' energy: -21.787
flat angles C4'-P-C4' energy: -32.046
flat angles P-C4'-P energy: -23.340
tors. eta vs tors. theta energy: -46.552
Dist. restrs. and SS energy: 0.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 464
Temperature: 1.250000
Total energy: -510.609044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.609044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.951872 (E_RNA)
where:
Base-Base interactions energy: -366.405
where: short stacking energy: -134.923
Base-Backbone interact. energy: -0.086
local terms energy: -144.460426
where:
bonds (distance) C4'-P energy: -25.516
bonds (distance) P-C4' energy: -24.359
flat angles C4'-P-C4' energy: -30.809
flat angles P-C4'-P energy: -17.681
tors. eta vs tors. theta energy: -46.096
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: 9, replica: 8
=====================================
Write number: 464
Temperature: 1.300000
Total energy: -498.955924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.955924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.070344 (E_RNA)
where:
Base-Base interactions energy: -356.690
where: short stacking energy: -141.052
Base-Backbone interact. energy: -0.014
local terms energy: -142.366115
where:
bonds (distance) C4'-P energy: -23.038
bonds (distance) P-C4' energy: -25.590
flat angles C4'-P-C4' energy: -29.777
flat angles P-C4'-P energy: -20.688
tors. eta vs tors. theta energy: -43.273
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 464
Temperature: 1.350000
Total energy: -489.912185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.912185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.245305 (E_RNA)
where:
Base-Base interactions energy: -361.643
where: short stacking energy: -137.040
Base-Backbone interact. energy: -0.022
local terms energy: -129.610887
where:
bonds (distance) C4'-P energy: -24.194
bonds (distance) P-C4' energy: -18.318
flat angles C4'-P-C4' energy: -24.796
flat angles P-C4'-P energy: -17.793
tors. eta vs tors. theta energy: -44.510
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.030 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 465
Temperature: 0.900000
Total energy: -563.359088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.359088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.663274 (E_RNA)
where:
Base-Base interactions energy: -400.187
where: short stacking energy: -156.106
Base-Backbone interact. energy: -0.042
local terms energy: -163.435008
where:
bonds (distance) C4'-P energy: -32.191
bonds (distance) P-C4' energy: -27.150
flat angles C4'-P-C4' energy: -33.788
flat angles P-C4'-P energy: -21.316
tors. eta vs tors. theta energy: -48.990
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 465
Temperature: 0.950000
Total energy: -560.506031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.506031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.156760 (E_RNA)
where:
Base-Base interactions energy: -408.945
where: short stacking energy: -164.610
Base-Backbone interact. energy: -0.001
local terms energy: -152.211276
where:
bonds (distance) C4'-P energy: -20.497
bonds (distance) P-C4' energy: -27.402
flat angles C4'-P-C4' energy: -31.521
flat angles P-C4'-P energy: -23.460
tors. eta vs tors. theta energy: -49.331
Dist. restrs. and SS energy: 0.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 465
Temperature: 1.000000
Total energy: -549.441221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.441221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.611984 (E_RNA)
where:
Base-Base interactions energy: -393.724
where: short stacking energy: -159.449
Base-Backbone interact. energy: -0.008
local terms energy: -155.879679
where:
bonds (distance) C4'-P energy: -28.592
bonds (distance) P-C4' energy: -24.124
flat angles C4'-P-C4' energy: -32.899
flat angles P-C4'-P energy: -20.530
tors. eta vs tors. theta energy: -49.735
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 465
Temperature: 1.050000
Total energy: -545.098220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.098220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.695581 (E_RNA)
where:
Base-Base interactions energy: -375.435
where: short stacking energy: -146.830
Base-Backbone interact. energy: -0.100
local terms energy: -170.161023
where:
bonds (distance) C4'-P energy: -33.508
bonds (distance) P-C4' energy: -31.936
flat angles C4'-P-C4' energy: -35.101
flat angles P-C4'-P energy: -23.209
tors. eta vs tors. theta energy: -46.406
Dist. restrs. and SS energy: 0.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 465
Temperature: 1.100000
Total energy: -534.683191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.683191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.175181 (E_RNA)
where:
Base-Base interactions energy: -380.008
where: short stacking energy: -150.050
Base-Backbone interact. energy: -0.707
local terms energy: -154.459871
where:
bonds (distance) C4'-P energy: -26.445
bonds (distance) P-C4' energy: -26.108
flat angles C4'-P-C4' energy: -33.273
flat angles P-C4'-P energy: -21.714
tors. eta vs tors. theta energy: -46.920
Dist. restrs. and SS energy: 0.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 465
Temperature: 1.150000
Total energy: -520.642778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.642778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.269744 (E_RNA)
where:
Base-Base interactions energy: -372.783
where: short stacking energy: -148.961
Base-Backbone interact. energy: -0.001
local terms energy: -148.486085
where:
bonds (distance) C4'-P energy: -24.169
bonds (distance) P-C4' energy: -28.380
flat angles C4'-P-C4' energy: -32.037
flat angles P-C4'-P energy: -18.154
tors. eta vs tors. theta energy: -45.745
Dist. restrs. and SS energy: 0.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 465
Temperature: 1.200000
Total energy: -523.984952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.984952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.273203 (E_RNA)
where:
Base-Base interactions energy: -372.945
where: short stacking energy: -146.397
Base-Backbone interact. energy: -0.000
local terms energy: -151.327605
where:
bonds (distance) C4'-P energy: -22.925
bonds (distance) P-C4' energy: -26.551
flat angles C4'-P-C4' energy: -32.895
flat angles P-C4'-P energy: -23.253
tors. eta vs tors. theta energy: -45.703
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 465
Temperature: 1.250000
Total energy: -489.473140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.473140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.100107 (E_RNA)
where:
Base-Base interactions energy: -351.521
where: short stacking energy: -132.922
Base-Backbone interact. energy: -0.194
local terms energy: -138.385566
where:
bonds (distance) C4'-P energy: -28.789
bonds (distance) P-C4' energy: -24.493
flat angles C4'-P-C4' energy: -23.970
flat angles P-C4'-P energy: -18.467
tors. eta vs tors. theta energy: -42.667
Dist. restrs. and SS energy: 0.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 465
Temperature: 1.300000
Total energy: -504.329637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.329637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.142404 (E_RNA)
where:
Base-Base interactions energy: -364.530
where: short stacking energy: -140.876
Base-Backbone interact. energy: -0.003
local terms energy: -140.609876
where:
bonds (distance) C4'-P energy: -28.169
bonds (distance) P-C4' energy: -27.251
flat angles C4'-P-C4' energy: -24.808
flat angles P-C4'-P energy: -17.389
tors. eta vs tors. theta energy: -42.993
Dist. restrs. and SS energy: 0.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 465
Temperature: 1.350000
Total energy: -488.039112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.039112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.691361 (E_RNA)
where:
Base-Base interactions energy: -349.847
where: short stacking energy: -133.597
Base-Backbone interact. energy: -0.233
local terms energy: -139.440523
where:
bonds (distance) C4'-P energy: -24.866
bonds (distance) P-C4' energy: -20.081
flat angles C4'-P-C4' energy: -31.737
flat angles P-C4'-P energy: -22.927
tors. eta vs tors. theta energy: -39.830
Dist. restrs. and SS energy: 0.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.829 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 466
Temperature: 0.900000
Total energy: -569.634921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.634921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.844691 (E_RNA)
where:
Base-Base interactions energy: -403.052
where: short stacking energy: -164.543
Base-Backbone interact. energy: -0.002
local terms energy: -166.790988
where:
bonds (distance) C4'-P energy: -28.847
bonds (distance) P-C4' energy: -28.922
flat angles C4'-P-C4' energy: -32.339
flat angles P-C4'-P energy: -25.191
tors. eta vs tors. theta energy: -51.492
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 466
Temperature: 0.950000
Total energy: -557.094754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.094754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.790085 (E_RNA)
where:
Base-Base interactions energy: -405.401
where: short stacking energy: -167.410
Base-Backbone interact. energy: -0.156
local terms energy: -152.233459
where:
bonds (distance) C4'-P energy: -23.171
bonds (distance) P-C4' energy: -27.105
flat angles C4'-P-C4' energy: -29.078
flat angles P-C4'-P energy: -23.982
tors. eta vs tors. theta energy: -48.897
Dist. restrs. and SS energy: 0.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 466
Temperature: 1.000000
Total energy: -554.915004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.915004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.037122 (E_RNA)
where:
Base-Base interactions energy: -391.173
where: short stacking energy: -157.597
Base-Backbone interact. energy: 0.052
local terms energy: -164.151680
where:
bonds (distance) C4'-P energy: -27.985
bonds (distance) P-C4' energy: -29.610
flat angles C4'-P-C4' energy: -27.771
flat angles P-C4'-P energy: -27.534
tors. eta vs tors. theta energy: -51.251
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 466
Temperature: 1.050000
Total energy: -535.238778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.238778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.556154 (E_RNA)
where:
Base-Base interactions energy: -380.002
where: short stacking energy: -146.561
Base-Backbone interact. energy: -0.003
local terms energy: -155.551017
where:
bonds (distance) C4'-P energy: -30.479
bonds (distance) P-C4' energy: -27.088
flat angles C4'-P-C4' energy: -31.061
flat angles P-C4'-P energy: -21.889
tors. eta vs tors. theta energy: -45.034
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 466
Temperature: 1.100000
Total energy: -542.721649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.721649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.880592 (E_RNA)
where:
Base-Base interactions energy: -393.881
where: short stacking energy: -155.206
Base-Backbone interact. energy: -0.007
local terms energy: -148.992410
where:
bonds (distance) C4'-P energy: -21.362
bonds (distance) P-C4' energy: -24.254
flat angles C4'-P-C4' energy: -29.047
flat angles P-C4'-P energy: -25.442
tors. eta vs tors. theta energy: -48.888
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 466
Temperature: 1.150000
Total energy: -523.153403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.153403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.403619 (E_RNA)
where:
Base-Base interactions energy: -367.782
where: short stacking energy: -142.112
Base-Backbone interact. energy: -0.157
local terms energy: -155.464856
where:
bonds (distance) C4'-P energy: -23.503
bonds (distance) P-C4' energy: -29.611
flat angles C4'-P-C4' energy: -30.871
flat angles P-C4'-P energy: -25.306
tors. eta vs tors. theta energy: -46.174
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 466
Temperature: 1.200000
Total energy: -497.441942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.441942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.726920 (E_RNA)
where:
Base-Base interactions energy: -362.045
where: short stacking energy: -133.275
Base-Backbone interact. energy: -0.108
local terms energy: -135.574466
where:
bonds (distance) C4'-P energy: -21.781
bonds (distance) P-C4' energy: -23.828
flat angles C4'-P-C4' energy: -28.730
flat angles P-C4'-P energy: -19.447
tors. eta vs tors. theta energy: -41.789
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 466
Temperature: 1.250000
Total energy: -513.972793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.972793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.672391 (E_RNA)
where:
Base-Base interactions energy: -374.319
where: short stacking energy: -150.993
Base-Backbone interact. energy: -0.054
local terms energy: -140.299655
where:
bonds (distance) C4'-P energy: -26.137
bonds (distance) P-C4' energy: -25.591
flat angles C4'-P-C4' energy: -25.707
flat angles P-C4'-P energy: -18.804
tors. eta vs tors. theta energy: -44.060
Dist. restrs. and SS energy: 0.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 466
Temperature: 1.300000
Total energy: -499.025614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.025614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.172569 (E_RNA)
where:
Base-Base interactions energy: -369.034
where: short stacking energy: -136.283
Base-Backbone interact. energy: -0.005
local terms energy: -130.205481
where:
bonds (distance) C4'-P energy: -23.193
bonds (distance) P-C4' energy: -23.627
flat angles C4'-P-C4' energy: -21.996
flat angles P-C4'-P energy: -15.083
tors. eta vs tors. theta energy: -46.307
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 466
Temperature: 1.350000
Total energy: -503.926022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.926022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.515382 (E_RNA)
where:
Base-Base interactions energy: -357.970
where: short stacking energy: -138.825
Base-Backbone interact. energy: -0.031
local terms energy: -146.513762
where:
bonds (distance) C4'-P energy: -17.203
bonds (distance) P-C4' energy: -28.246
flat angles C4'-P-C4' energy: -31.632
flat angles P-C4'-P energy: -22.464
tors. eta vs tors. theta energy: -46.968
Dist. restrs. and SS energy: 0.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 467
Temperature: 0.900000
Total energy: -569.052445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.052445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.376224 (E_RNA)
where:
Base-Base interactions energy: -411.310
where: short stacking energy: -166.047
Base-Backbone interact. energy: -0.001
local terms energy: -158.431496
where:
bonds (distance) C4'-P energy: -24.111
bonds (distance) P-C4' energy: -29.185
flat angles C4'-P-C4' energy: -32.006
flat angles P-C4'-P energy: -22.372
tors. eta vs tors. theta energy: -50.758
Dist. restrs. and SS energy: 0.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 467
Temperature: 0.950000
Total energy: -557.045604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.045604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.194470 (E_RNA)
where:
Base-Base interactions energy: -397.640
where: short stacking energy: -159.056
Base-Backbone interact. energy: -0.002
local terms energy: -159.706963
where:
bonds (distance) C4'-P energy: -29.291
bonds (distance) P-C4' energy: -27.653
flat angles C4'-P-C4' energy: -30.952
flat angles P-C4'-P energy: -25.338
tors. eta vs tors. theta energy: -46.473
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 467
Temperature: 1.000000
Total energy: -558.165304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.165304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.332926 (E_RNA)
where:
Base-Base interactions energy: -391.130
where: short stacking energy: -154.834
Base-Backbone interact. energy: -0.020
local terms energy: -167.183251
where:
bonds (distance) C4'-P energy: -32.443
bonds (distance) P-C4' energy: -29.139
flat angles C4'-P-C4' energy: -32.420
flat angles P-C4'-P energy: -23.800
tors. eta vs tors. theta energy: -49.381
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 467
Temperature: 1.050000
Total energy: -546.370799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.370799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.740658 (E_RNA)
where:
Base-Base interactions energy: -390.480
where: short stacking energy: -151.240
Base-Backbone interact. energy: -0.070
local terms energy: -156.190599
where:
bonds (distance) C4'-P energy: -24.467
bonds (distance) P-C4' energy: -32.000
flat angles C4'-P-C4' energy: -25.947
flat angles P-C4'-P energy: -24.220
tors. eta vs tors. theta energy: -49.556
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: 1
=====================================
Write number: 467
Temperature: 1.100000
Total energy: -534.408784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.408784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.598036 (E_RNA)
where:
Base-Base interactions energy: -386.301
where: short stacking energy: -151.608
Base-Backbone interact. energy: -0.001
local terms energy: -148.783718
where:
bonds (distance) C4'-P energy: -20.771
bonds (distance) P-C4' energy: -24.716
flat angles C4'-P-C4' energy: -32.112
flat angles P-C4'-P energy: -25.135
tors. eta vs tors. theta energy: -46.049
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 467
Temperature: 1.150000
Total energy: -516.769817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.769817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.224506 (E_RNA)
where:
Base-Base interactions energy: -363.325
where: short stacking energy: -140.337
Base-Backbone interact. energy: -0.001
local terms energy: -155.992163
where:
bonds (distance) C4'-P energy: -28.683
bonds (distance) P-C4' energy: -31.180
flat angles C4'-P-C4' energy: -30.856
flat angles P-C4'-P energy: -20.614
tors. eta vs tors. theta energy: -44.658
Dist. restrs. and SS energy: 0.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.094 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 467
Temperature: 1.200000
Total energy: -528.251180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.251180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.301893 (E_RNA)
where:
Base-Base interactions energy: -380.233
where: short stacking energy: -146.951
Base-Backbone interact. energy: -0.002
local terms energy: -148.066195
where:
bonds (distance) C4'-P energy: -24.843
bonds (distance) P-C4' energy: -30.229
flat angles C4'-P-C4' energy: -25.394
flat angles P-C4'-P energy: -22.166
tors. eta vs tors. theta energy: -45.434
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 467
Temperature: 1.250000
Total energy: -493.894574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.894574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.420342 (E_RNA)
where:
Base-Base interactions energy: -358.446
where: short stacking energy: -145.101
Base-Backbone interact. energy: -0.022
local terms energy: -135.952843
where:
bonds (distance) C4'-P energy: -15.984
bonds (distance) P-C4' energy: -27.258
flat angles C4'-P-C4' energy: -29.898
flat angles P-C4'-P energy: -18.850
tors. eta vs tors. theta energy: -43.963
Dist. restrs. and SS energy: 0.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 467
Temperature: 1.300000
Total energy: -521.243514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.243514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.782855 (E_RNA)
where:
Base-Base interactions energy: -375.138
where: short stacking energy: -146.260
Base-Backbone interact. energy: -0.035
local terms energy: -146.609938
where:
bonds (distance) C4'-P energy: -25.610
bonds (distance) P-C4' energy: -22.765
flat angles C4'-P-C4' energy: -33.201
flat angles P-C4'-P energy: -18.982
tors. eta vs tors. theta energy: -46.052
Dist. restrs. and SS energy: 0.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 467
Temperature: 1.350000
Total energy: -493.777686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.777686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.297552 (E_RNA)
where:
Base-Base interactions energy: -363.794
where: short stacking energy: -140.395
Base-Backbone interact. energy: -0.590
local terms energy: -129.913490
where:
bonds (distance) C4'-P energy: -19.225
bonds (distance) P-C4' energy: -22.812
flat angles C4'-P-C4' energy: -23.411
flat angles P-C4'-P energy: -21.255
tors. eta vs tors. theta energy: -43.210
Dist. restrs. and SS energy: 0.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 468
Temperature: 0.900000
Total energy: -568.662544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.662544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.921227 (E_RNA)
where:
Base-Base interactions energy: -399.904
where: short stacking energy: -160.196
Base-Backbone interact. energy: -0.079
local terms energy: -168.937829
where:
bonds (distance) C4'-P energy: -28.192
bonds (distance) P-C4' energy: -32.241
flat angles C4'-P-C4' energy: -34.623
flat angles P-C4'-P energy: -23.967
tors. eta vs tors. theta energy: -49.916
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 468
Temperature: 0.950000
Total energy: -557.410984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.410984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.500389 (E_RNA)
where:
Base-Base interactions energy: -401.138
where: short stacking energy: -159.525
Base-Backbone interact. energy: -0.014
local terms energy: -156.348418
where:
bonds (distance) C4'-P energy: -22.861
bonds (distance) P-C4' energy: -30.237
flat angles C4'-P-C4' energy: -30.766
flat angles P-C4'-P energy: -25.170
tors. eta vs tors. theta energy: -47.314
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: 3
=====================================
Write number: 468
Temperature: 1.000000
Total energy: -535.681966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.681966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.069254 (E_RNA)
where:
Base-Base interactions energy: -379.469
where: short stacking energy: -151.196
Base-Backbone interact. energy: -0.014
local terms energy: -156.586924
where:
bonds (distance) C4'-P energy: -28.786
bonds (distance) P-C4' energy: -26.275
flat angles C4'-P-C4' energy: -31.205
flat angles P-C4'-P energy: -28.987
tors. eta vs tors. theta energy: -41.333
Dist. restrs. and SS energy: 0.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 468
Temperature: 1.050000
Total energy: -540.121822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.121822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.485386 (E_RNA)
where:
Base-Base interactions energy: -389.135
where: short stacking energy: -151.388
Base-Backbone interact. energy: -0.158
local terms energy: -151.192991
where:
bonds (distance) C4'-P energy: -21.688
bonds (distance) P-C4' energy: -29.157
flat angles C4'-P-C4' energy: -31.172
flat angles P-C4'-P energy: -23.191
tors. eta vs tors. theta energy: -45.985
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 468
Temperature: 1.100000
Total energy: -527.579250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.579250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.786533 (E_RNA)
where:
Base-Base interactions energy: -381.767
where: short stacking energy: -145.597
Base-Backbone interact. energy: -0.003
local terms energy: -146.812117
where:
bonds (distance) C4'-P energy: -25.856
bonds (distance) P-C4' energy: -27.056
flat angles C4'-P-C4' energy: -27.198
flat angles P-C4'-P energy: -18.542
tors. eta vs tors. theta energy: -48.160
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.796 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 468
Temperature: 1.150000
Total energy: -511.389605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.389605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.867684 (E_RNA)
where:
Base-Base interactions energy: -366.456
where: short stacking energy: -145.930
Base-Backbone interact. energy: -0.003
local terms energy: -145.440160
where:
bonds (distance) C4'-P energy: -26.511
bonds (distance) P-C4' energy: -25.164
flat angles C4'-P-C4' energy: -27.453
flat angles P-C4'-P energy: -21.404
tors. eta vs tors. theta energy: -44.908
Dist. restrs. and SS energy: 0.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 468
Temperature: 1.200000
Total energy: -511.569435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.569435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.035211 (E_RNA)
where:
Base-Base interactions energy: -367.637
where: short stacking energy: -144.255
Base-Backbone interact. energy: -0.286
local terms energy: -144.112681
where:
bonds (distance) C4'-P energy: -25.532
bonds (distance) P-C4' energy: -22.503
flat angles C4'-P-C4' energy: -32.610
flat angles P-C4'-P energy: -20.211
tors. eta vs tors. theta energy: -43.257
Dist. restrs. and SS energy: 0.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 468
Temperature: 1.250000
Total energy: -509.710746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.710746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.808499 (E_RNA)
where:
Base-Base interactions energy: -369.505
where: short stacking energy: -145.759
Base-Backbone interact. energy: 0.340
local terms energy: -142.470286
where:
bonds (distance) C4'-P energy: -17.933
bonds (distance) P-C4' energy: -31.760
flat angles C4'-P-C4' energy: -31.488
flat angles P-C4'-P energy: -18.965
tors. eta vs tors. theta energy: -42.324
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.826 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 468
Temperature: 1.300000
Total energy: -500.074207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.074207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.548488 (E_RNA)
where:
Base-Base interactions energy: -352.594
where: short stacking energy: -131.732
Base-Backbone interact. energy: -0.004
local terms energy: -147.950828
where:
bonds (distance) C4'-P energy: -27.340
bonds (distance) P-C4' energy: -25.749
flat angles C4'-P-C4' energy: -27.050
flat angles P-C4'-P energy: -23.815
tors. eta vs tors. theta energy: -43.997
Dist. restrs. and SS energy: 0.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 468
Temperature: 1.350000
Total energy: -495.956794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.956794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.556947 (E_RNA)
where:
Base-Base interactions energy: -359.166
where: short stacking energy: -144.014
Base-Backbone interact. energy: -0.211
local terms energy: -137.179502
where:
bonds (distance) C4'-P energy: -20.171
bonds (distance) P-C4' energy: -21.107
flat angles C4'-P-C4' energy: -29.717
flat angles P-C4'-P energy: -19.944
tors. eta vs tors. theta energy: -46.241
Dist. restrs. and SS energy: 0.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 469
Temperature: 0.900000
Total energy: -577.919915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.919915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.052481 (E_RNA)
where:
Base-Base interactions energy: -404.005
where: short stacking energy: -161.291
Base-Backbone interact. energy: -0.004
local terms energy: -174.042893
where:
bonds (distance) C4'-P energy: -33.346
bonds (distance) P-C4' energy: -27.398
flat angles C4'-P-C4' energy: -36.179
flat angles P-C4'-P energy: -26.798
tors. eta vs tors. theta energy: -50.323
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 469
Temperature: 0.950000
Total energy: -549.010305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.010305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.311542 (E_RNA)
where:
Base-Base interactions energy: -396.200
where: short stacking energy: -157.771
Base-Backbone interact. energy: -0.069
local terms energy: -153.042269
where:
bonds (distance) C4'-P energy: -26.214
bonds (distance) P-C4' energy: -32.281
flat angles C4'-P-C4' energy: -29.131
flat angles P-C4'-P energy: -20.631
tors. eta vs tors. theta energy: -44.785
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 469
Temperature: 1.000000
Total energy: -555.802569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.802569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.004839 (E_RNA)
where:
Base-Base interactions energy: -393.038
where: short stacking energy: -157.695
Base-Backbone interact. energy: -0.239
local terms energy: -162.887279
where:
bonds (distance) C4'-P energy: -28.528
bonds (distance) P-C4' energy: -28.156
flat angles C4'-P-C4' energy: -34.571
flat angles P-C4'-P energy: -22.590
tors. eta vs tors. theta energy: -49.042
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 469
Temperature: 1.050000
Total energy: -533.896415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.896415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.253099 (E_RNA)
where:
Base-Base interactions energy: -379.383
where: short stacking energy: -142.224
Base-Backbone interact. energy: -0.023
local terms energy: -154.847011
where:
bonds (distance) C4'-P energy: -26.590
bonds (distance) P-C4' energy: -24.912
flat angles C4'-P-C4' energy: -30.391
flat angles P-C4'-P energy: -23.580
tors. eta vs tors. theta energy: -49.374
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 469
Temperature: 1.100000
Total energy: -537.733130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.733130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.164758 (E_RNA)
where:
Base-Base interactions energy: -384.352
where: short stacking energy: -155.351
Base-Backbone interact. energy: -0.028
local terms energy: -153.785450
where:
bonds (distance) C4'-P energy: -25.662
bonds (distance) P-C4' energy: -24.852
flat angles C4'-P-C4' energy: -29.906
flat angles P-C4'-P energy: -24.394
tors. eta vs tors. theta energy: -48.972
Dist. restrs. and SS energy: 0.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 469
Temperature: 1.150000
Total energy: -519.535542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.535542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.823736 (E_RNA)
where:
Base-Base interactions energy: -372.395
where: short stacking energy: -144.494
Base-Backbone interact. energy: -0.002
local terms energy: -147.426545
where:
bonds (distance) C4'-P energy: -27.311
bonds (distance) P-C4' energy: -23.441
flat angles C4'-P-C4' energy: -31.631
flat angles P-C4'-P energy: -21.206
tors. eta vs tors. theta energy: -43.838
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 469
Temperature: 1.200000
Total energy: -512.062769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.062769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.633139 (E_RNA)
where:
Base-Base interactions energy: -372.373
where: short stacking energy: -148.966
Base-Backbone interact. energy: -0.018
local terms energy: -140.242140
where:
bonds (distance) C4'-P energy: -15.748
bonds (distance) P-C4' energy: -27.898
flat angles C4'-P-C4' energy: -27.707
flat angles P-C4'-P energy: -23.621
tors. eta vs tors. theta energy: -45.268
Dist. restrs. and SS energy: 0.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 469
Temperature: 1.250000
Total energy: -509.330129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.330129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.764967 (E_RNA)
where:
Base-Base interactions energy: -364.303
where: short stacking energy: -135.377
Base-Backbone interact. energy: -0.004
local terms energy: -145.793203
where:
bonds (distance) C4'-P energy: -23.262
bonds (distance) P-C4' energy: -26.689
flat angles C4'-P-C4' energy: -31.600
flat angles P-C4'-P energy: -19.242
tors. eta vs tors. theta energy: -45.000
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 469
Temperature: 1.300000
Total energy: -496.701558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.701558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.637133 (E_RNA)
where:
Base-Base interactions energy: -358.507
where: short stacking energy: -135.477
Base-Backbone interact. energy: -0.007
local terms energy: -139.331463
where:
bonds (distance) C4'-P energy: -23.640
bonds (distance) P-C4' energy: -24.473
flat angles C4'-P-C4' energy: -28.729
flat angles P-C4'-P energy: -19.563
tors. eta vs tors. theta energy: -42.926
Dist. restrs. and SS energy: 0.936 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 469
Temperature: 1.350000
Total energy: -480.782963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.782963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.093109 (E_RNA)
where:
Base-Base interactions energy: -351.559
where: short stacking energy: -130.661
Base-Backbone interact. energy: -0.006
local terms energy: -129.728903
where:
bonds (distance) C4'-P energy: -19.977
bonds (distance) P-C4' energy: -18.701
flat angles C4'-P-C4' energy: -29.025
flat angles P-C4'-P energy: -18.021
tors. eta vs tors. theta energy: -44.004
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 470
Temperature: 0.900000
Total energy: -563.020051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.020051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.111752 (E_RNA)
where:
Base-Base interactions energy: -396.074
where: short stacking energy: -161.396
Base-Backbone interact. energy: -0.011
local terms energy: -167.026480
where:
bonds (distance) C4'-P energy: -29.845
bonds (distance) P-C4' energy: -31.560
flat angles C4'-P-C4' energy: -32.108
flat angles P-C4'-P energy: -24.445
tors. eta vs tors. theta energy: -49.069
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: 6
=====================================
Write number: 470
Temperature: 0.950000
Total energy: -560.262513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.262513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.536176 (E_RNA)
where:
Base-Base interactions energy: -407.204
where: short stacking energy: -163.569
Base-Backbone interact. energy: -0.001
local terms energy: -153.331772
where:
bonds (distance) C4'-P energy: -24.196
bonds (distance) P-C4' energy: -29.821
flat angles C4'-P-C4' energy: -28.087
flat angles P-C4'-P energy: -25.306
tors. eta vs tors. theta energy: -45.923
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 470
Temperature: 1.000000
Total energy: -545.339733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.339733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.908605 (E_RNA)
where:
Base-Base interactions energy: -393.713
where: short stacking energy: -150.162
Base-Backbone interact. energy: -0.008
local terms energy: -152.277125
where:
bonds (distance) C4'-P energy: -21.645
bonds (distance) P-C4' energy: -24.785
flat angles C4'-P-C4' energy: -32.967
flat angles P-C4'-P energy: -25.537
tors. eta vs tors. theta energy: -47.343
Dist. restrs. and SS energy: 0.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 470
Temperature: 1.050000
Total energy: -536.564202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.564202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.787251 (E_RNA)
where:
Base-Base interactions energy: -394.353
where: short stacking energy: -152.306
Base-Backbone interact. energy: 0.819
local terms energy: -143.252568
where:
bonds (distance) C4'-P energy: -16.636
bonds (distance) P-C4' energy: -24.509
flat angles C4'-P-C4' energy: -32.482
flat angles P-C4'-P energy: -23.447
tors. eta vs tors. theta energy: -46.179
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: 1
=====================================
Write number: 470
Temperature: 1.100000
Total energy: -527.609422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.609422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.983088 (E_RNA)
where:
Base-Base interactions energy: -382.746
where: short stacking energy: -146.502
Base-Backbone interact. energy: -0.158
local terms energy: -145.079368
where:
bonds (distance) C4'-P energy: -17.856
bonds (distance) P-C4' energy: -26.613
flat angles C4'-P-C4' energy: -30.610
flat angles P-C4'-P energy: -23.687
tors. eta vs tors. theta energy: -46.314
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 470
Temperature: 1.150000
Total energy: -536.285859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.285859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.768151 (E_RNA)
where:
Base-Base interactions energy: -379.949
where: short stacking energy: -148.311
Base-Backbone interact. energy: -0.044
local terms energy: -157.748018
where:
bonds (distance) C4'-P energy: -27.526
bonds (distance) P-C4' energy: -22.543
flat angles C4'-P-C4' energy: -33.852
flat angles P-C4'-P energy: -25.051
tors. eta vs tors. theta energy: -48.777
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.973 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 470
Temperature: 1.200000
Total energy: -526.137966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.137966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.202474 (E_RNA)
where:
Base-Base interactions energy: -381.176
where: short stacking energy: -147.531
Base-Backbone interact. energy: -0.064
local terms energy: -144.962552
where:
bonds (distance) C4'-P energy: -28.462
bonds (distance) P-C4' energy: -20.361
flat angles C4'-P-C4' energy: -29.105
flat angles P-C4'-P energy: -20.837
tors. eta vs tors. theta energy: -46.198
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 470
Temperature: 1.250000
Total energy: -530.614808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.614808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.832132 (E_RNA)
where:
Base-Base interactions energy: -382.314
where: short stacking energy: -148.935
Base-Backbone interact. energy: 0.167
local terms energy: -148.685757
where:
bonds (distance) C4'-P energy: -21.002
bonds (distance) P-C4' energy: -27.862
flat angles C4'-P-C4' energy: -30.271
flat angles P-C4'-P energy: -23.812
tors. eta vs tors. theta energy: -45.739
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 470
Temperature: 1.300000
Total energy: -510.170960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.170960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.237002 (E_RNA)
where:
Base-Base interactions energy: -373.828
where: short stacking energy: -147.241
Base-Backbone interact. energy: -0.607
local terms energy: -135.801577
where:
bonds (distance) C4'-P energy: -22.338
bonds (distance) P-C4' energy: -26.377
flat angles C4'-P-C4' energy: -23.303
flat angles P-C4'-P energy: -16.320
tors. eta vs tors. theta energy: -47.463
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: 10, replica: 2
=====================================
Write number: 470
Temperature: 1.350000
Total energy: -499.770559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.770559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.307803 (E_RNA)
where:
Base-Base interactions energy: -365.182
where: short stacking energy: -144.073
Base-Backbone interact. energy: -0.003
local terms energy: -135.123548
where:
bonds (distance) C4'-P energy: -21.356
bonds (distance) P-C4' energy: -20.406
flat angles C4'-P-C4' energy: -28.770
flat angles P-C4'-P energy: -19.399
tors. eta vs tors. theta energy: -45.194
Dist. restrs. and SS energy: 0.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 471
Temperature: 0.900000
Total energy: -560.109708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.109708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.280809 (E_RNA)
where:
Base-Base interactions energy: -397.772
where: short stacking energy: -157.678
Base-Backbone interact. energy: -0.279
local terms energy: -162.229825
where:
bonds (distance) C4'-P energy: -25.805
bonds (distance) P-C4' energy: -30.397
flat angles C4'-P-C4' energy: -35.555
flat angles P-C4'-P energy: -23.982
tors. eta vs tors. theta energy: -46.491
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: 4
=====================================
Write number: 471
Temperature: 0.950000
Total energy: -553.940037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.940037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.080079 (E_RNA)
where:
Base-Base interactions energy: -398.807
where: short stacking energy: -157.343
Base-Backbone interact. energy: -0.002
local terms energy: -155.644460
where:
bonds (distance) C4'-P energy: -29.695
bonds (distance) P-C4' energy: -22.413
flat angles C4'-P-C4' energy: -32.610
flat angles P-C4'-P energy: -22.921
tors. eta vs tors. theta energy: -48.005
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 471
Temperature: 1.000000
Total energy: -545.027390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.027390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.177494 (E_RNA)
where:
Base-Base interactions energy: -391.597
where: short stacking energy: -150.744
Base-Backbone interact. energy: -0.017
local terms energy: -153.562994
where:
bonds (distance) C4'-P energy: -22.647
bonds (distance) P-C4' energy: -27.749
flat angles C4'-P-C4' energy: -31.345
flat angles P-C4'-P energy: -25.916
tors. eta vs tors. theta energy: -45.906
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 471
Temperature: 1.050000
Total energy: -541.462589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.462589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.004227 (E_RNA)
where:
Base-Base interactions energy: -391.235
where: short stacking energy: -153.331
Base-Backbone interact. energy: 0.938
local terms energy: -151.707047
where:
bonds (distance) C4'-P energy: -28.105
bonds (distance) P-C4' energy: -21.937
flat angles C4'-P-C4' energy: -31.805
flat angles P-C4'-P energy: -22.205
tors. eta vs tors. theta energy: -47.654
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: 5, replica: 1
=====================================
Write number: 471
Temperature: 1.100000
Total energy: -522.226529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.226529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.832733 (E_RNA)
where:
Base-Base interactions energy: -376.511
where: short stacking energy: -150.391
Base-Backbone interact. energy: -0.001
local terms energy: -146.321166
where:
bonds (distance) C4'-P energy: -28.318
bonds (distance) P-C4' energy: -21.424
flat angles C4'-P-C4' energy: -31.433
flat angles P-C4'-P energy: -18.254
tors. eta vs tors. theta energy: -46.892
Dist. restrs. and SS energy: 0.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 471
Temperature: 1.150000
Total energy: -527.077644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.077644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.393146 (E_RNA)
where:
Base-Base interactions energy: -368.250
where: short stacking energy: -147.120
Base-Backbone interact. energy: -0.238
local terms energy: -159.914508
where:
bonds (distance) C4'-P energy: -19.972
bonds (distance) P-C4' energy: -32.741
flat angles C4'-P-C4' energy: -34.817
flat angles P-C4'-P energy: -25.373
tors. eta vs tors. theta energy: -47.011
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.009 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 471
Temperature: 1.200000
Total energy: -516.637846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.637846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.789372 (E_RNA)
where:
Base-Base interactions energy: -375.443
where: short stacking energy: -145.237
Base-Backbone interact. energy: 2.231
local terms energy: -143.576747
where:
bonds (distance) C4'-P energy: -18.691
bonds (distance) P-C4' energy: -26.779
flat angles C4'-P-C4' energy: -29.816
flat angles P-C4'-P energy: -23.533
tors. eta vs tors. theta energy: -44.758
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 471
Temperature: 1.250000
Total energy: -523.234039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.234039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.286992 (E_RNA)
where:
Base-Base interactions energy: -380.747
where: short stacking energy: -145.466
Base-Backbone interact. energy: -0.002
local terms energy: -143.537912
where:
bonds (distance) C4'-P energy: -23.601
bonds (distance) P-C4' energy: -28.059
flat angles C4'-P-C4' energy: -25.213
flat angles P-C4'-P energy: -18.955
tors. eta vs tors. theta energy: -47.710
Dist. restrs. and SS energy: 1.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 471
Temperature: 1.300000
Total energy: -504.337508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.337508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.824640 (E_RNA)
where:
Base-Base interactions energy: -365.805
where: short stacking energy: -148.334
Base-Backbone interact. energy: -0.180
local terms energy: -140.083630
where:
bonds (distance) C4'-P energy: -19.690
bonds (distance) P-C4' energy: -23.263
flat angles C4'-P-C4' energy: -31.717
flat angles P-C4'-P energy: -20.664
tors. eta vs tors. theta energy: -44.749
Dist. restrs. and SS energy: 1.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 471
Temperature: 1.350000
Total energy: -486.567284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.567284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.546059 (E_RNA)
where:
Base-Base interactions energy: -354.123
where: short stacking energy: -142.209
Base-Backbone interact. energy: -0.001
local terms energy: -134.869925
where:
bonds (distance) C4'-P energy: -19.656
bonds (distance) P-C4' energy: -25.733
flat angles C4'-P-C4' energy: -30.486
flat angles P-C4'-P energy: -16.898
tors. eta vs tors. theta energy: -42.097
Dist. restrs. and SS energy: 0.979 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.448 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 472
Temperature: 0.900000
Total energy: -565.066612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.066612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.077614 (E_RNA)
where:
Base-Base interactions energy: -398.155
where: short stacking energy: -158.399
Base-Backbone interact. energy: -0.047
local terms energy: -167.281698
where:
bonds (distance) C4'-P energy: -28.530
bonds (distance) P-C4' energy: -31.117
flat angles C4'-P-C4' energy: -34.754
flat angles P-C4'-P energy: -21.980
tors. eta vs tors. theta energy: -50.901
Dist. restrs. and SS energy: 0.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 472
Temperature: 0.950000
Total energy: -563.398198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.398198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.670756 (E_RNA)
where:
Base-Base interactions energy: -397.192
where: short stacking energy: -158.448
Base-Backbone interact. energy: -0.002
local terms energy: -166.477473
where:
bonds (distance) C4'-P energy: -31.904
bonds (distance) P-C4' energy: -28.785
flat angles C4'-P-C4' energy: -33.351
flat angles P-C4'-P energy: -24.183
tors. eta vs tors. theta energy: -48.255
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 472
Temperature: 1.000000
Total energy: -549.131163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.131163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.429350 (E_RNA)
where:
Base-Base interactions energy: -395.485
where: short stacking energy: -147.791
Base-Backbone interact. energy: -0.007
local terms energy: -153.937200
where:
bonds (distance) C4'-P energy: -24.890
bonds (distance) P-C4' energy: -26.322
flat angles C4'-P-C4' energy: -28.944
flat angles P-C4'-P energy: -25.658
tors. eta vs tors. theta energy: -48.124
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 472
Temperature: 1.050000
Total energy: -536.911246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.911246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.433964 (E_RNA)
where:
Base-Base interactions energy: -377.447
where: short stacking energy: -155.749
Base-Backbone interact. energy: -0.002
local terms energy: -161.263230
where:
bonds (distance) C4'-P energy: -30.199
bonds (distance) P-C4' energy: -28.490
flat angles C4'-P-C4' energy: -34.533
flat angles P-C4'-P energy: -22.390
tors. eta vs tors. theta energy: -45.651
Dist. restrs. and SS energy: 0.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.278 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 472
Temperature: 1.100000
Total energy: -533.164034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.164034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.184050 (E_RNA)
where:
Base-Base interactions energy: -376.810
where: short stacking energy: -150.939
Base-Backbone interact. energy: -0.016
local terms energy: -157.357779
where:
bonds (distance) C4'-P energy: -22.881
bonds (distance) P-C4' energy: -27.771
flat angles C4'-P-C4' energy: -33.787
flat angles P-C4'-P energy: -25.458
tors. eta vs tors. theta energy: -47.461
Dist. restrs. and SS energy: 1.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 472
Temperature: 1.150000
Total energy: -523.878288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.878288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.113529 (E_RNA)
where:
Base-Base interactions energy: -382.100
where: short stacking energy: -148.724
Base-Backbone interact. energy: -0.015
local terms energy: -141.998072
where:
bonds (distance) C4'-P energy: -25.352
bonds (distance) P-C4' energy: -23.702
flat angles C4'-P-C4' energy: -29.679
flat angles P-C4'-P energy: -18.899
tors. eta vs tors. theta energy: -44.366
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 472
Temperature: 1.200000
Total energy: -518.813304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.813304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.258827 (E_RNA)
where:
Base-Base interactions energy: -374.042
where: short stacking energy: -143.829
Base-Backbone interact. energy: -0.217
local terms energy: -146.259643
where:
bonds (distance) C4'-P energy: -28.538
bonds (distance) P-C4' energy: -23.348
flat angles C4'-P-C4' energy: -23.836
flat angles P-C4'-P energy: -23.527
tors. eta vs tors. theta energy: -47.010
Dist. restrs. and SS energy: 0.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.259 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 472
Temperature: 1.250000
Total energy: -517.304675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.304675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.771657 (E_RNA)
where:
Base-Base interactions energy: -376.956
where: short stacking energy: -140.190
Base-Backbone interact. energy: -0.004
local terms energy: -140.811700
where:
bonds (distance) C4'-P energy: -18.399
bonds (distance) P-C4' energy: -21.683
flat angles C4'-P-C4' energy: -31.541
flat angles P-C4'-P energy: -21.434
tors. eta vs tors. theta energy: -47.755
Dist. restrs. and SS energy: 0.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 472
Temperature: 1.300000
Total energy: -498.475311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.475311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.573083 (E_RNA)
where:
Base-Base interactions energy: -372.476
where: short stacking energy: -142.412
Base-Backbone interact. energy: -0.051
local terms energy: -127.616031
where:
bonds (distance) C4'-P energy: -12.337
bonds (distance) P-C4' energy: -21.176
flat angles C4'-P-C4' energy: -27.455
flat angles P-C4'-P energy: -22.394
tors. eta vs tors. theta energy: -44.255
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.570 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 472
Temperature: 1.350000
Total energy: -479.569300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.569300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.274191 (E_RNA)
where:
Base-Base interactions energy: -353.157
where: short stacking energy: -136.210
Base-Backbone interact. energy: -0.033
local terms energy: -127.084557
where:
bonds (distance) C4'-P energy: -19.596
bonds (distance) P-C4' energy: -18.753
flat angles C4'-P-C4' energy: -22.349
flat angles P-C4'-P energy: -23.310
tors. eta vs tors. theta energy: -43.077
Dist. restrs. and SS energy: 0.705 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 473
Temperature: 0.900000
Total energy: -570.513402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.513402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.670449 (E_RNA)
where:
Base-Base interactions energy: -399.662
where: short stacking energy: -161.859
Base-Backbone interact. energy: -0.001
local terms energy: -171.031945
where:
bonds (distance) C4'-P energy: -30.028
bonds (distance) P-C4' energy: -33.612
flat angles C4'-P-C4' energy: -33.678
flat angles P-C4'-P energy: -24.551
tors. eta vs tors. theta energy: -49.163
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 473
Temperature: 0.950000
Total energy: -557.300818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.300818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.719168 (E_RNA)
where:
Base-Base interactions energy: -398.767
where: short stacking energy: -162.039
Base-Backbone interact. energy: -0.080
local terms energy: -158.871987
where:
bonds (distance) C4'-P energy: -29.212
bonds (distance) P-C4' energy: -30.105
flat angles C4'-P-C4' energy: -29.190
flat angles P-C4'-P energy: -20.157
tors. eta vs tors. theta energy: -50.208
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 473
Temperature: 1.000000
Total energy: -547.000579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.000579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.314451 (E_RNA)
where:
Base-Base interactions energy: -391.847
where: short stacking energy: -159.285
Base-Backbone interact. energy: -0.062
local terms energy: -155.405541
where:
bonds (distance) C4'-P energy: -24.114
bonds (distance) P-C4' energy: -28.889
flat angles C4'-P-C4' energy: -32.880
flat angles P-C4'-P energy: -21.949
tors. eta vs tors. theta energy: -47.572
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: 6
=====================================
Write number: 473
Temperature: 1.050000
Total energy: -535.005628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.005628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.281174 (E_RNA)
where:
Base-Base interactions energy: -391.455
where: short stacking energy: -154.296
Base-Backbone interact. energy: -0.018
local terms energy: -143.807594
where:
bonds (distance) C4'-P energy: -20.054
bonds (distance) P-C4' energy: -21.210
flat angles C4'-P-C4' energy: -29.248
flat angles P-C4'-P energy: -25.502
tors. eta vs tors. theta energy: -47.794
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 473
Temperature: 1.100000
Total energy: -531.828531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.828531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.576109 (E_RNA)
where:
Base-Base interactions energy: -378.358
where: short stacking energy: -147.021
Base-Backbone interact. energy: -0.005
local terms energy: -154.213672
where:
bonds (distance) C4'-P energy: -27.903
bonds (distance) P-C4' energy: -28.694
flat angles C4'-P-C4' energy: -30.749
flat angles P-C4'-P energy: -22.750
tors. eta vs tors. theta energy: -44.117
Dist. restrs. and SS energy: 0.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 473
Temperature: 1.150000
Total energy: -520.343678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.343678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.671167 (E_RNA)
where:
Base-Base interactions energy: -383.906
where: short stacking energy: -152.874
Base-Backbone interact. energy: -0.007
local terms energy: -136.758420
where:
bonds (distance) C4'-P energy: -14.774
bonds (distance) P-C4' energy: -25.979
flat angles C4'-P-C4' energy: -28.425
flat angles P-C4'-P energy: -22.432
tors. eta vs tors. theta energy: -45.148
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 473
Temperature: 1.200000
Total energy: -518.594234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.594234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.752948 (E_RNA)
where:
Base-Base interactions energy: -375.178
where: short stacking energy: -142.618
Base-Backbone interact. energy: -1.374
local terms energy: -142.200552
where:
bonds (distance) C4'-P energy: -22.128
bonds (distance) P-C4' energy: -22.666
flat angles C4'-P-C4' energy: -28.141
flat angles P-C4'-P energy: -23.845
tors. eta vs tors. theta energy: -45.420
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 473
Temperature: 1.250000
Total energy: -510.412698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.412698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.107522 (E_RNA)
where:
Base-Base interactions energy: -359.242
where: short stacking energy: -140.152
Base-Backbone interact. energy: 0.765
local terms energy: -152.630714
where:
bonds (distance) C4'-P energy: -26.591
bonds (distance) P-C4' energy: -30.667
flat angles C4'-P-C4' energy: -24.674
flat angles P-C4'-P energy: -27.468
tors. eta vs tors. theta energy: -43.231
Dist. restrs. and SS energy: 0.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 473
Temperature: 1.300000
Total energy: -481.941715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.941715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.010243 (E_RNA)
where:
Base-Base interactions energy: -347.912
where: short stacking energy: -129.846
Base-Backbone interact. energy: -0.078
local terms energy: -136.020065
where:
bonds (distance) C4'-P energy: -23.672
bonds (distance) P-C4' energy: -21.711
flat angles C4'-P-C4' energy: -29.418
flat angles P-C4'-P energy: -21.232
tors. eta vs tors. theta energy: -39.988
Dist. restrs. and SS energy: 2.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 473
Temperature: 1.350000
Total energy: -464.308095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.308095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.879149 (E_RNA)
where:
Base-Base interactions energy: -329.962
where: short stacking energy: -115.440
Base-Backbone interact. energy: -0.027
local terms energy: -134.890477
where:
bonds (distance) C4'-P energy: -26.194
bonds (distance) P-C4' energy: -29.173
flat angles C4'-P-C4' energy: -26.981
flat angles P-C4'-P energy: -13.322
tors. eta vs tors. theta energy: -39.220
Dist. restrs. and SS energy: 0.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 474
Temperature: 0.900000
Total energy: -558.056888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.056888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.163688 (E_RNA)
where:
Base-Base interactions energy: -398.455
where: short stacking energy: -156.446
Base-Backbone interact. energy: -0.032
local terms energy: -159.698840
where:
bonds (distance) C4'-P energy: -26.023
bonds (distance) P-C4' energy: -31.309
flat angles C4'-P-C4' energy: -36.064
flat angles P-C4'-P energy: -20.587
tors. eta vs tors. theta energy: -45.715
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 474
Temperature: 0.950000
Total energy: -554.548910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.548910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.587709 (E_RNA)
where:
Base-Base interactions energy: -395.208
where: short stacking energy: -154.925
Base-Backbone interact. energy: -0.006
local terms energy: -159.374274
where:
bonds (distance) C4'-P energy: -25.251
bonds (distance) P-C4' energy: -27.427
flat angles C4'-P-C4' energy: -31.790
flat angles P-C4'-P energy: -26.497
tors. eta vs tors. theta energy: -48.409
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: 6
=====================================
Write number: 474
Temperature: 1.000000
Total energy: -545.641578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.641578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.912688 (E_RNA)
where:
Base-Base interactions energy: -386.173
where: short stacking energy: -155.229
Base-Backbone interact. energy: -0.009
local terms energy: -159.730841
where:
bonds (distance) C4'-P energy: -29.249
bonds (distance) P-C4' energy: -26.682
flat angles C4'-P-C4' energy: -34.320
flat angles P-C4'-P energy: -23.522
tors. eta vs tors. theta energy: -45.959
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 474
Temperature: 1.050000
Total energy: -539.411559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.411559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.583432 (E_RNA)
where:
Base-Base interactions energy: -388.438
where: short stacking energy: -158.808
Base-Backbone interact. energy: -0.011
local terms energy: -151.134538
where:
bonds (distance) C4'-P energy: -28.465
bonds (distance) P-C4' energy: -20.211
flat angles C4'-P-C4' energy: -28.323
flat angles P-C4'-P energy: -24.654
tors. eta vs tors. theta energy: -49.482
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 474
Temperature: 1.100000
Total energy: -522.923504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.923504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.405803 (E_RNA)
where:
Base-Base interactions energy: -377.818
where: short stacking energy: -149.747
Base-Backbone interact. energy: -0.042
local terms energy: -146.269689
where:
bonds (distance) C4'-P energy: -21.784
bonds (distance) P-C4' energy: -25.985
flat angles C4'-P-C4' energy: -32.907
flat angles P-C4'-P energy: -22.145
tors. eta vs tors. theta energy: -43.449
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.724 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 474
Temperature: 1.150000
Total energy: -527.906343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.906343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.087706 (E_RNA)
where:
Base-Base interactions energy: -381.743
where: short stacking energy: -148.833
Base-Backbone interact. energy: -0.731
local terms energy: -145.614142
where:
bonds (distance) C4'-P energy: -25.253
bonds (distance) P-C4' energy: -26.296
flat angles C4'-P-C4' energy: -24.492
flat angles P-C4'-P energy: -21.747
tors. eta vs tors. theta energy: -47.826
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 474
Temperature: 1.200000
Total energy: -511.682983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.682983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.367494 (E_RNA)
where:
Base-Base interactions energy: -373.186
where: short stacking energy: -144.391
Base-Backbone interact. energy: -0.002
local terms energy: -139.179657
where:
bonds (distance) C4'-P energy: -23.163
bonds (distance) P-C4' energy: -19.630
flat angles C4'-P-C4' energy: -29.079
flat angles P-C4'-P energy: -20.303
tors. eta vs tors. theta energy: -47.004
Dist. restrs. and SS energy: 0.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 474
Temperature: 1.250000
Total energy: -511.118895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.118895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.496232 (E_RNA)
where:
Base-Base interactions energy: -378.523
where: short stacking energy: -144.999
Base-Backbone interact. energy: -0.019
local terms energy: -132.954762
where:
bonds (distance) C4'-P energy: -22.182
bonds (distance) P-C4' energy: -13.172
flat angles C4'-P-C4' energy: -34.682
flat angles P-C4'-P energy: -16.905
tors. eta vs tors. theta energy: -46.013
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 474
Temperature: 1.300000
Total energy: -485.700373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.700373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.075669 (E_RNA)
where:
Base-Base interactions energy: -358.648
where: short stacking energy: -133.947
Base-Backbone interact. energy: 0.973
local terms energy: -128.400432
where:
bonds (distance) C4'-P energy: -21.105
bonds (distance) P-C4' energy: -23.244
flat angles C4'-P-C4' energy: -27.310
flat angles P-C4'-P energy: -21.017
tors. eta vs tors. theta energy: -35.725
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 474
Temperature: 1.350000
Total energy: -482.739168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.739168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.173488 (E_RNA)
where:
Base-Base interactions energy: -355.437
where: short stacking energy: -139.924
Base-Backbone interact. energy: 1.036
local terms energy: -128.772499
where:
bonds (distance) C4'-P energy: -17.718
bonds (distance) P-C4' energy: -26.497
flat angles C4'-P-C4' energy: -20.860
flat angles P-C4'-P energy: -21.708
tors. eta vs tors. theta energy: -41.989
Dist. restrs. and SS energy: 0.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 475
Temperature: 0.900000
Total energy: -561.967169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.967169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.065500 (E_RNA)
where:
Base-Base interactions energy: -394.658
where: short stacking energy: -156.068
Base-Backbone interact. energy: -0.001
local terms energy: -167.500427
where:
bonds (distance) C4'-P energy: -28.188
bonds (distance) P-C4' energy: -30.926
flat angles C4'-P-C4' energy: -33.186
flat angles P-C4'-P energy: -24.874
tors. eta vs tors. theta energy: -50.326
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 475
Temperature: 0.950000
Total energy: -556.918459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.918459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.332993 (E_RNA)
where:
Base-Base interactions energy: -392.458
where: short stacking energy: -158.187
Base-Backbone interact. energy: -0.001
local terms energy: -165.440375
where:
bonds (distance) C4'-P energy: -30.375
bonds (distance) P-C4' energy: -28.232
flat angles C4'-P-C4' energy: -33.654
flat angles P-C4'-P energy: -25.328
tors. eta vs tors. theta energy: -47.853
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 475
Temperature: 1.000000
Total energy: -555.404132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.404132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.960548 (E_RNA)
where:
Base-Base interactions energy: -387.199
where: short stacking energy: -146.930
Base-Backbone interact. energy: -0.002
local terms energy: -168.758860
where:
bonds (distance) C4'-P energy: -26.061
bonds (distance) P-C4' energy: -29.796
flat angles C4'-P-C4' energy: -36.201
flat angles P-C4'-P energy: -27.170
tors. eta vs tors. theta energy: -49.531
Dist. restrs. and SS energy: 0.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 475
Temperature: 1.050000
Total energy: -529.894724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.894724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.195897 (E_RNA)
where:
Base-Base interactions energy: -381.626
where: short stacking energy: -150.999
Base-Backbone interact. energy: -0.413
local terms energy: -148.156350
where:
bonds (distance) C4'-P energy: -23.076
bonds (distance) P-C4' energy: -28.051
flat angles C4'-P-C4' energy: -27.258
flat angles P-C4'-P energy: -23.863
tors. eta vs tors. theta energy: -45.909
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 475
Temperature: 1.100000
Total energy: -524.190749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.190749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.474449 (E_RNA)
where:
Base-Base interactions energy: -383.354
where: short stacking energy: -152.570
Base-Backbone interact. energy: -0.004
local terms energy: -141.116292
where:
bonds (distance) C4'-P energy: -23.645
bonds (distance) P-C4' energy: -21.792
flat angles C4'-P-C4' energy: -28.993
flat angles P-C4'-P energy: -20.432
tors. eta vs tors. theta energy: -46.255
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 475
Temperature: 1.150000
Total energy: -524.571848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.571848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.964927 (E_RNA)
where:
Base-Base interactions energy: -372.982
where: short stacking energy: -141.930
Base-Backbone interact. energy: -0.030
local terms energy: -151.953007
where:
bonds (distance) C4'-P energy: -29.749
bonds (distance) P-C4' energy: -29.747
flat angles C4'-P-C4' energy: -29.475
flat angles P-C4'-P energy: -18.499
tors. eta vs tors. theta energy: -44.482
Dist. restrs. and SS energy: 0.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 475
Temperature: 1.200000
Total energy: -518.167970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.167970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.663297 (E_RNA)
where:
Base-Base interactions energy: -375.823
where: short stacking energy: -143.706
Base-Backbone interact. energy: -0.018
local terms energy: -142.821715
where:
bonds (distance) C4'-P energy: -20.704
bonds (distance) P-C4' energy: -24.841
flat angles C4'-P-C4' energy: -30.252
flat angles P-C4'-P energy: -21.065
tors. eta vs tors. theta energy: -45.960
Dist. restrs. and SS energy: 0.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 475
Temperature: 1.250000
Total energy: -517.022817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.022817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.339853 (E_RNA)
where:
Base-Base interactions energy: -381.180
where: short stacking energy: -145.567
Base-Backbone interact. energy: -0.422
local terms energy: -135.737993
where:
bonds (distance) C4'-P energy: -29.969
bonds (distance) P-C4' energy: -22.137
flat angles C4'-P-C4' energy: -25.393
flat angles P-C4'-P energy: -12.349
tors. eta vs tors. theta energy: -45.890
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 475
Temperature: 1.300000
Total energy: -460.479139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.479139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.331911 (E_RNA)
where:
Base-Base interactions energy: -330.330
where: short stacking energy: -116.056
Base-Backbone interact. energy: 0.304
local terms energy: -131.306140
where:
bonds (distance) C4'-P energy: -17.047
bonds (distance) P-C4' energy: -23.355
flat angles C4'-P-C4' energy: -29.021
flat angles P-C4'-P energy: -20.114
tors. eta vs tors. theta energy: -41.768
Dist. restrs. and SS energy: 0.853 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 475
Temperature: 1.350000
Total energy: -456.491484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.491484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.786733 (E_RNA)
where:
Base-Base interactions energy: -331.895
where: short stacking energy: -123.235
Base-Backbone interact. energy: -0.516
local terms energy: -125.070646
where:
bonds (distance) C4'-P energy: -21.201
bonds (distance) P-C4' energy: -27.481
flat angles C4'-P-C4' energy: -18.066
flat angles P-C4'-P energy: -20.498
tors. eta vs tors. theta energy: -37.825
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.695 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 476
Temperature: 0.900000
Total energy: -572.014447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.014447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.223659 (E_RNA)
where:
Base-Base interactions energy: -407.292
where: short stacking energy: -164.497
Base-Backbone interact. energy: -0.001
local terms energy: -164.929701
where:
bonds (distance) C4'-P energy: -25.774
bonds (distance) P-C4' energy: -29.192
flat angles C4'-P-C4' energy: -34.936
flat angles P-C4'-P energy: -24.295
tors. eta vs tors. theta energy: -50.733
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 476
Temperature: 0.950000
Total energy: -551.068059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.068059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.441153 (E_RNA)
where:
Base-Base interactions energy: -387.211
where: short stacking energy: -158.693
Base-Backbone interact. energy: -0.002
local terms energy: -164.273783
where:
bonds (distance) C4'-P energy: -31.751
bonds (distance) P-C4' energy: -31.886
flat angles C4'-P-C4' energy: -26.258
flat angles P-C4'-P energy: -25.951
tors. eta vs tors. theta energy: -48.428
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 476
Temperature: 1.000000
Total energy: -543.416387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.416387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.535786 (E_RNA)
where:
Base-Base interactions energy: -383.816
where: short stacking energy: -150.633
Base-Backbone interact. energy: -0.001
local terms energy: -159.718835
where:
bonds (distance) C4'-P energy: -26.210
bonds (distance) P-C4' energy: -29.692
flat angles C4'-P-C4' energy: -33.660
flat angles P-C4'-P energy: -24.724
tors. eta vs tors. theta energy: -45.433
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 476
Temperature: 1.050000
Total energy: -544.895584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.895584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.163623 (E_RNA)
where:
Base-Base interactions energy: -391.714
where: short stacking energy: -153.340
Base-Backbone interact. energy: -0.001
local terms energy: -153.472349
where:
bonds (distance) C4'-P energy: -25.983
bonds (distance) P-C4' energy: -26.333
flat angles C4'-P-C4' energy: -30.549
flat angles P-C4'-P energy: -23.163
tors. eta vs tors. theta energy: -47.444
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 476
Temperature: 1.100000
Total energy: -524.370525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.370525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.881099 (E_RNA)
where:
Base-Base interactions energy: -375.955
where: short stacking energy: -140.156
Base-Backbone interact. energy: -0.318
local terms energy: -148.608532
where:
bonds (distance) C4'-P energy: -25.585
bonds (distance) P-C4' energy: -26.512
flat angles C4'-P-C4' energy: -29.001
flat angles P-C4'-P energy: -23.473
tors. eta vs tors. theta energy: -44.037
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: 1
=====================================
Write number: 476
Temperature: 1.150000
Total energy: -526.213899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.213899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.787838 (E_RNA)
where:
Base-Base interactions energy: -377.062
where: short stacking energy: -145.620
Base-Backbone interact. energy: -0.003
local terms energy: -150.132045
where:
bonds (distance) C4'-P energy: -24.551
bonds (distance) P-C4' energy: -27.068
flat angles C4'-P-C4' energy: -33.450
flat angles P-C4'-P energy: -17.199
tors. eta vs tors. theta energy: -47.864
Dist. restrs. and SS energy: 0.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 476
Temperature: 1.200000
Total energy: -520.735935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.735935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.059232 (E_RNA)
where:
Base-Base interactions energy: -375.101
where: short stacking energy: -149.768
Base-Backbone interact. energy: 1.826
local terms energy: -147.783556
where:
bonds (distance) C4'-P energy: -22.788
bonds (distance) P-C4' energy: -21.791
flat angles C4'-P-C4' energy: -35.245
flat angles P-C4'-P energy: -21.021
tors. eta vs tors. theta energy: -46.939
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 476
Temperature: 1.250000
Total energy: -516.448963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.448963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.627280 (E_RNA)
where:
Base-Base interactions energy: -369.172
where: short stacking energy: -147.835
Base-Backbone interact. energy: -0.667
local terms energy: -146.787984
where:
bonds (distance) C4'-P energy: -23.859
bonds (distance) P-C4' energy: -27.118
flat angles C4'-P-C4' energy: -31.608
flat angles P-C4'-P energy: -22.085
tors. eta vs tors. theta energy: -42.118
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: 2
=====================================
Write number: 476
Temperature: 1.300000
Total energy: -488.591986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.591986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.013632 (E_RNA)
where:
Base-Base interactions energy: -369.756
where: short stacking energy: -142.711
Base-Backbone interact. energy: -0.008
local terms energy: -121.724442
where:
bonds (distance) C4'-P energy: -14.825
bonds (distance) P-C4' energy: -13.502
flat angles C4'-P-C4' energy: -29.645
flat angles P-C4'-P energy: -17.054
tors. eta vs tors. theta energy: -46.699
Dist. restrs. and SS energy: 0.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.474 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 476
Temperature: 1.350000
Total energy: -446.907169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.907169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.523570 (E_RNA)
where:
Base-Base interactions energy: -322.652
where: short stacking energy: -117.966
Base-Backbone interact. energy: 3.588
local terms energy: -130.552551
where:
bonds (distance) C4'-P energy: -23.280
bonds (distance) P-C4' energy: -24.793
flat angles C4'-P-C4' energy: -25.717
flat angles P-C4'-P energy: -17.856
tors. eta vs tors. theta energy: -38.906
Dist. restrs. and SS energy: 0.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.093 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 477
Temperature: 0.900000
Total energy: -565.623517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.623517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.880784 (E_RNA)
where:
Base-Base interactions energy: -404.559
where: short stacking energy: -158.267
Base-Backbone interact. energy: -0.003
local terms energy: -161.319190
where:
bonds (distance) C4'-P energy: -29.489
bonds (distance) P-C4' energy: -28.251
flat angles C4'-P-C4' energy: -32.597
flat angles P-C4'-P energy: -25.098
tors. eta vs tors. theta energy: -45.884
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 477
Temperature: 0.950000
Total energy: -543.932182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.932182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.400139 (E_RNA)
where:
Base-Base interactions energy: -386.902
where: short stacking energy: -154.949
Base-Backbone interact. energy: -0.038
local terms energy: -157.460188
where:
bonds (distance) C4'-P energy: -27.340
bonds (distance) P-C4' energy: -24.982
flat angles C4'-P-C4' energy: -33.067
flat angles P-C4'-P energy: -22.248
tors. eta vs tors. theta energy: -49.823
Dist. restrs. and SS energy: 0.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 477
Temperature: 1.000000
Total energy: -541.437613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.437613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.920655 (E_RNA)
where:
Base-Base interactions energy: -388.577
where: short stacking energy: -149.047
Base-Backbone interact. energy: -0.474
local terms energy: -152.870080
where:
bonds (distance) C4'-P energy: -25.968
bonds (distance) P-C4' energy: -28.424
flat angles C4'-P-C4' energy: -27.119
flat angles P-C4'-P energy: -24.329
tors. eta vs tors. theta energy: -47.030
Dist. restrs. and SS energy: 0.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 477
Temperature: 1.050000
Total energy: -540.106283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.106283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.464223 (E_RNA)
where:
Base-Base interactions energy: -383.809
where: short stacking energy: -147.485
Base-Backbone interact. energy: -0.208
local terms energy: -156.447445
where:
bonds (distance) C4'-P energy: -25.624
bonds (distance) P-C4' energy: -25.306
flat angles C4'-P-C4' energy: -32.721
flat angles P-C4'-P energy: -24.629
tors. eta vs tors. theta energy: -48.168
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 477
Temperature: 1.100000
Total energy: -533.624838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.624838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.825645 (E_RNA)
where:
Base-Base interactions energy: -392.630
where: short stacking energy: -153.883
Base-Backbone interact. energy: -0.001
local terms energy: -141.194127
where:
bonds (distance) C4'-P energy: -20.337
bonds (distance) P-C4' energy: -21.388
flat angles C4'-P-C4' energy: -28.492
flat angles P-C4'-P energy: -23.072
tors. eta vs tors. theta energy: -47.905
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 477
Temperature: 1.150000
Total energy: -519.555548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.555548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.905338 (E_RNA)
where:
Base-Base interactions energy: -370.273
where: short stacking energy: -140.328
Base-Backbone interact. energy: -0.241
local terms energy: -149.391183
where:
bonds (distance) C4'-P energy: -28.437
bonds (distance) P-C4' energy: -19.916
flat angles C4'-P-C4' energy: -33.255
flat angles P-C4'-P energy: -25.054
tors. eta vs tors. theta energy: -42.729
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 477
Temperature: 1.200000
Total energy: -537.158907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.158907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.397383 (E_RNA)
where:
Base-Base interactions energy: -387.218
where: short stacking energy: -157.919
Base-Backbone interact. energy: 1.548
local terms energy: -153.605807
where:
bonds (distance) C4'-P energy: -20.920
bonds (distance) P-C4' energy: -25.702
flat angles C4'-P-C4' energy: -34.605
flat angles P-C4'-P energy: -24.503
tors. eta vs tors. theta energy: -47.877
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.878 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 477
Temperature: 1.250000
Total energy: -493.982915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.982915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.195871 (E_RNA)
where:
Base-Base interactions energy: -363.737
where: short stacking energy: -134.498
Base-Backbone interact. energy: -0.014
local terms energy: -130.445241
where:
bonds (distance) C4'-P energy: -22.293
bonds (distance) P-C4' energy: -13.574
flat angles C4'-P-C4' energy: -28.795
flat angles P-C4'-P energy: -22.250
tors. eta vs tors. theta energy: -43.533
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 477
Temperature: 1.300000
Total energy: -508.497661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.497661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.478823 (E_RNA)
where:
Base-Base interactions energy: -365.443
where: short stacking energy: -149.334
Base-Backbone interact. energy: -0.012
local terms energy: -144.230416
where:
bonds (distance) C4'-P energy: -24.225
bonds (distance) P-C4' energy: -27.104
flat angles C4'-P-C4' energy: -24.914
flat angles P-C4'-P energy: -20.642
tors. eta vs tors. theta energy: -47.346
Dist. restrs. and SS energy: 0.981 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 477
Temperature: 1.350000
Total energy: -452.644747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.644747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.597455 (E_RNA)
where:
Base-Base interactions energy: -331.889
where: short stacking energy: -128.301
Base-Backbone interact. energy: -0.055
local terms energy: -121.653641
where:
bonds (distance) C4'-P energy: -20.297
bonds (distance) P-C4' energy: -30.803
flat angles C4'-P-C4' energy: -17.188
flat angles P-C4'-P energy: -15.801
tors. eta vs tors. theta energy: -37.566
Dist. restrs. and SS energy: 0.953 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 478
Temperature: 0.900000
Total energy: -567.438261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.438261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.877832 (E_RNA)
where:
Base-Base interactions energy: -401.151
where: short stacking energy: -161.250
Base-Backbone interact. energy: -0.003
local terms energy: -166.881029
where:
bonds (distance) C4'-P energy: -24.068
bonds (distance) P-C4' energy: -33.080
flat angles C4'-P-C4' energy: -34.475
flat angles P-C4'-P energy: -26.852
tors. eta vs tors. theta energy: -48.407
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 478
Temperature: 0.950000
Total energy: -541.694709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.694709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.831500 (E_RNA)
where:
Base-Base interactions energy: -392.605
where: short stacking energy: -153.216
Base-Backbone interact. energy: -0.001
local terms energy: -149.225956
where:
bonds (distance) C4'-P energy: -22.496
bonds (distance) P-C4' energy: -24.552
flat angles C4'-P-C4' energy: -34.201
flat angles P-C4'-P energy: -24.014
tors. eta vs tors. theta energy: -43.963
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 478
Temperature: 1.000000
Total energy: -548.671181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.671181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.915844 (E_RNA)
where:
Base-Base interactions energy: -390.951
where: short stacking energy: -151.503
Base-Backbone interact. energy: -0.149
local terms energy: -157.816628
where:
bonds (distance) C4'-P energy: -22.716
bonds (distance) P-C4' energy: -25.452
flat angles C4'-P-C4' energy: -31.643
flat angles P-C4'-P energy: -28.356
tors. eta vs tors. theta energy: -49.650
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 478
Temperature: 1.050000
Total energy: -547.409018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.409018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.786165 (E_RNA)
where:
Base-Base interactions energy: -389.574
where: short stacking energy: -152.074
Base-Backbone interact. energy: -0.001
local terms energy: -158.210521
where:
bonds (distance) C4'-P energy: -29.091
bonds (distance) P-C4' energy: -26.168
flat angles C4'-P-C4' energy: -35.237
flat angles P-C4'-P energy: -22.162
tors. eta vs tors. theta energy: -45.553
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 478
Temperature: 1.100000
Total energy: -533.048315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.048315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.452873 (E_RNA)
where:
Base-Base interactions energy: -385.028
where: short stacking energy: -151.381
Base-Backbone interact. energy: -0.019
local terms energy: -148.406156
where:
bonds (distance) C4'-P energy: -21.171
bonds (distance) P-C4' energy: -25.711
flat angles C4'-P-C4' energy: -33.024
flat angles P-C4'-P energy: -22.155
tors. eta vs tors. theta energy: -46.345
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 478
Temperature: 1.150000
Total energy: -514.862560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.862560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.620677 (E_RNA)
where:
Base-Base interactions energy: -385.944
where: short stacking energy: -150.812
Base-Backbone interact. energy: -0.575
local terms energy: -129.101008
where:
bonds (distance) C4'-P energy: -21.170
bonds (distance) P-C4' energy: -16.183
flat angles C4'-P-C4' energy: -26.040
flat angles P-C4'-P energy: -21.266
tors. eta vs tors. theta energy: -44.442
Dist. restrs. and SS energy: 0.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 478
Temperature: 1.200000
Total energy: -513.756902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.756902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.535903 (E_RNA)
where:
Base-Base interactions energy: -369.030
where: short stacking energy: -143.837
Base-Backbone interact. energy: -0.000
local terms energy: -145.523813
where:
bonds (distance) C4'-P energy: -26.084
bonds (distance) P-C4' energy: -22.688
flat angles C4'-P-C4' energy: -29.525
flat angles P-C4'-P energy: -22.494
tors. eta vs tors. theta energy: -44.734
Dist. restrs. and SS energy: 0.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 478
Temperature: 1.250000
Total energy: -505.888640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.888640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.370127 (E_RNA)
where:
Base-Base interactions energy: -379.469
where: short stacking energy: -151.292
Base-Backbone interact. energy: -0.003
local terms energy: -126.898014
where:
bonds (distance) C4'-P energy: -17.738
bonds (distance) P-C4' energy: -14.100
flat angles C4'-P-C4' energy: -27.029
flat angles P-C4'-P energy: -23.708
tors. eta vs tors. theta energy: -44.323
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: 9, replica: 5
=====================================
Write number: 478
Temperature: 1.300000
Total energy: -489.143997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.143997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.228823 (E_RNA)
where:
Base-Base interactions energy: -370.437
where: short stacking energy: -135.454
Base-Backbone interact. energy: -0.005
local terms energy: -119.524420
where:
bonds (distance) C4'-P energy: -18.726
bonds (distance) P-C4' energy: -16.153
flat angles C4'-P-C4' energy: -25.241
flat angles P-C4'-P energy: -14.265
tors. eta vs tors. theta energy: -45.139
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.738 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 478
Temperature: 1.350000
Total energy: -449.885046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.885046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.514635 (E_RNA)
where:
Base-Base interactions energy: -322.536
where: short stacking energy: -124.210
Base-Backbone interact. energy: 0.935
local terms energy: -129.913008
where:
bonds (distance) C4'-P energy: -24.828
bonds (distance) P-C4' energy: -21.353
flat angles C4'-P-C4' energy: -24.798
flat angles P-C4'-P energy: -20.209
tors. eta vs tors. theta energy: -38.726
Dist. restrs. and SS energy: 1.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 479
Temperature: 0.900000
Total energy: -567.249094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.249094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.537433 (E_RNA)
where:
Base-Base interactions energy: -400.383
where: short stacking energy: -159.696
Base-Backbone interact. energy: -0.018
local terms energy: -167.135991
where:
bonds (distance) C4'-P energy: -30.169
bonds (distance) P-C4' energy: -32.343
flat angles C4'-P-C4' energy: -30.834
flat angles P-C4'-P energy: -25.744
tors. eta vs tors. theta energy: -48.046
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 479
Temperature: 0.950000
Total energy: -552.690021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.690021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.823249 (E_RNA)
where:
Base-Base interactions energy: -399.665
where: short stacking energy: -157.413
Base-Backbone interact. energy: -0.020
local terms energy: -155.436775
where:
bonds (distance) C4'-P energy: -23.060
bonds (distance) P-C4' energy: -24.564
flat angles C4'-P-C4' energy: -32.517
flat angles P-C4'-P energy: -25.828
tors. eta vs tors. theta energy: -49.468
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.299 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 479
Temperature: 1.000000
Total energy: -545.001747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.001747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.418181 (E_RNA)
where:
Base-Base interactions energy: -387.973
where: short stacking energy: -148.793
Base-Backbone interact. energy: -0.006
local terms energy: -157.438626
where:
bonds (distance) C4'-P energy: -31.736
bonds (distance) P-C4' energy: -27.907
flat angles C4'-P-C4' energy: -30.931
flat angles P-C4'-P energy: -23.756
tors. eta vs tors. theta energy: -43.110
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 479
Temperature: 1.050000
Total energy: -544.401449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.401449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.654453 (E_RNA)
where:
Base-Base interactions energy: -395.530
where: short stacking energy: -153.055
Base-Backbone interact. energy: -0.002
local terms energy: -149.122576
where:
bonds (distance) C4'-P energy: -25.693
bonds (distance) P-C4' energy: -28.328
flat angles C4'-P-C4' energy: -28.353
flat angles P-C4'-P energy: -21.015
tors. eta vs tors. theta energy: -45.734
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 479
Temperature: 1.100000
Total energy: -526.205773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.205773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.947437 (E_RNA)
where:
Base-Base interactions energy: -381.180
where: short stacking energy: -149.580
Base-Backbone interact. energy: 0.041
local terms energy: -145.808401
where:
bonds (distance) C4'-P energy: -25.778
bonds (distance) P-C4' energy: -18.181
flat angles C4'-P-C4' energy: -29.134
flat angles P-C4'-P energy: -26.206
tors. eta vs tors. theta energy: -46.509
Dist. restrs. and SS energy: 0.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 479
Temperature: 1.150000
Total energy: -547.637021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.637021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.868363 (E_RNA)
where:
Base-Base interactions energy: -384.989
where: short stacking energy: -151.334
Base-Backbone interact. energy: -0.007
local terms energy: -162.871541
where:
bonds (distance) C4'-P energy: -28.754
bonds (distance) P-C4' energy: -25.679
flat angles C4'-P-C4' energy: -33.903
flat angles P-C4'-P energy: -25.996
tors. eta vs tors. theta energy: -48.538
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 479
Temperature: 1.200000
Total energy: -518.729477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.729477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.969334 (E_RNA)
where:
Base-Base interactions energy: -375.164
where: short stacking energy: -147.908
Base-Backbone interact. energy: -0.055
local terms energy: -143.750156
where:
bonds (distance) C4'-P energy: -26.704
bonds (distance) P-C4' energy: -20.106
flat angles C4'-P-C4' energy: -29.853
flat angles P-C4'-P energy: -21.532
tors. eta vs tors. theta energy: -45.555
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 479
Temperature: 1.250000
Total energy: -517.002862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.002862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.870984 (E_RNA)
where:
Base-Base interactions energy: -376.383
where: short stacking energy: -152.166
Base-Backbone interact. energy: -0.003
local terms energy: -142.379095
where:
bonds (distance) C4'-P energy: -28.789
bonds (distance) P-C4' energy: -20.443
flat angles C4'-P-C4' energy: -26.989
flat angles P-C4'-P energy: -18.976
tors. eta vs tors. theta energy: -47.183
Dist. restrs. and SS energy: 0.868 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.894 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 479
Temperature: 1.300000
Total energy: -512.587890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.587890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.912606 (E_RNA)
where:
Base-Base interactions energy: -376.084
where: short stacking energy: -143.311
Base-Backbone interact. energy: -0.137
local terms energy: -139.032848
where:
bonds (distance) C4'-P energy: -27.327
bonds (distance) P-C4' energy: -25.030
flat angles C4'-P-C4' energy: -24.695
flat angles P-C4'-P energy: -16.448
tors. eta vs tors. theta energy: -45.534
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.342 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 479
Temperature: 1.350000
Total energy: -434.114273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.114273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.809915 (E_RNA)
where:
Base-Base interactions energy: -324.371
where: short stacking energy: -128.508
Base-Backbone interact. energy: 2.131
local terms energy: -117.569626
where:
bonds (distance) C4'-P energy: -18.142
bonds (distance) P-C4' energy: -22.121
flat angles C4'-P-C4' energy: -24.553
flat angles P-C4'-P energy: -16.269
tors. eta vs tors. theta energy: -36.486
Dist. restrs. and SS energy: 5.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 480
Temperature: 0.900000
Total energy: -560.893535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.893535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.117290 (E_RNA)
where:
Base-Base interactions energy: -408.123
where: short stacking energy: -160.338
Base-Backbone interact. energy: -0.001
local terms energy: -154.325110
where:
bonds (distance) C4'-P energy: -29.349
bonds (distance) P-C4' energy: -26.153
flat angles C4'-P-C4' energy: -30.282
flat angles P-C4'-P energy: -22.696
tors. eta vs tors. theta energy: -45.844
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.332 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 480
Temperature: 0.950000
Total energy: -553.934994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.934994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.226804 (E_RNA)
where:
Base-Base interactions energy: -394.534
where: short stacking energy: -158.159
Base-Backbone interact. energy: -0.001
local terms energy: -159.691463
where:
bonds (distance) C4'-P energy: -19.340
bonds (distance) P-C4' energy: -32.069
flat angles C4'-P-C4' energy: -33.238
flat angles P-C4'-P energy: -25.036
tors. eta vs tors. theta energy: -50.009
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 480
Temperature: 1.000000
Total energy: -545.646598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.646598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.886408 (E_RNA)
where:
Base-Base interactions energy: -388.448
where: short stacking energy: -148.764
Base-Backbone interact. energy: -0.012
local terms energy: -157.425698
where:
bonds (distance) C4'-P energy: -31.756
bonds (distance) P-C4' energy: -24.843
flat angles C4'-P-C4' energy: -31.262
flat angles P-C4'-P energy: -23.647
tors. eta vs tors. theta energy: -45.918
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 480
Temperature: 1.050000
Total energy: -549.298119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.298119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.404749 (E_RNA)
where:
Base-Base interactions energy: -397.975
where: short stacking energy: -152.534
Base-Backbone interact. energy: -0.003
local terms energy: -152.592397
where:
bonds (distance) C4'-P energy: -21.835
bonds (distance) P-C4' energy: -34.620
flat angles C4'-P-C4' energy: -26.331
flat angles P-C4'-P energy: -20.886
tors. eta vs tors. theta energy: -48.920
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.166 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 480
Temperature: 1.100000
Total energy: -533.949854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.949854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.079486 (E_RNA)
where:
Base-Base interactions energy: -387.015
where: short stacking energy: -151.968
Base-Backbone interact. energy: 0.003
local terms energy: -147.067636
where:
bonds (distance) C4'-P energy: -19.999
bonds (distance) P-C4' energy: -25.337
flat angles C4'-P-C4' energy: -28.216
flat angles P-C4'-P energy: -24.644
tors. eta vs tors. theta energy: -48.871
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 480
Temperature: 1.150000
Total energy: -521.470799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.470799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.172502 (E_RNA)
where:
Base-Base interactions energy: -377.655
where: short stacking energy: -150.212
Base-Backbone interact. energy: -0.290
local terms energy: -144.227478
where:
bonds (distance) C4'-P energy: -21.842
bonds (distance) P-C4' energy: -29.255
flat angles C4'-P-C4' energy: -25.844
flat angles P-C4'-P energy: -20.383
tors. eta vs tors. theta energy: -46.903
Dist. restrs. and SS energy: 0.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 480
Temperature: 1.200000
Total energy: -510.475973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.475973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.605965 (E_RNA)
where:
Base-Base interactions energy: -366.270
where: short stacking energy: -136.650
Base-Backbone interact. energy: -0.249
local terms energy: -144.087243
where:
bonds (distance) C4'-P energy: -24.645
bonds (distance) P-C4' energy: -25.248
flat angles C4'-P-C4' energy: -29.379
flat angles P-C4'-P energy: -21.865
tors. eta vs tors. theta energy: -42.952
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 480
Temperature: 1.250000
Total energy: -506.432605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.432605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.693568 (E_RNA)
where:
Base-Base interactions energy: -360.232
where: short stacking energy: -132.901
Base-Backbone interact. energy: -0.009
local terms energy: -146.452951
where:
bonds (distance) C4'-P energy: -25.912
bonds (distance) P-C4' energy: -30.061
flat angles C4'-P-C4' energy: -26.696
flat angles P-C4'-P energy: -21.222
tors. eta vs tors. theta energy: -42.562
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 480
Temperature: 1.300000
Total energy: -505.535902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.535902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.713117 (E_RNA)
where:
Base-Base interactions energy: -374.793
where: short stacking energy: -143.463
Base-Backbone interact. energy: -0.002
local terms energy: -130.918396
where:
bonds (distance) C4'-P energy: -17.446
bonds (distance) P-C4' energy: -20.899
flat angles C4'-P-C4' energy: -27.817
flat angles P-C4'-P energy: -21.454
tors. eta vs tors. theta energy: -43.302
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: 10
=====================================
Write number: 480
Temperature: 1.350000
Total energy: -446.317479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.317479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.210569 (E_RNA)
where:
Base-Base interactions energy: -310.625
where: short stacking energy: -117.905
Base-Backbone interact. energy: -0.207
local terms energy: -137.378993
where:
bonds (distance) C4'-P energy: -24.587
bonds (distance) P-C4' energy: -26.538
flat angles C4'-P-C4' energy: -25.227
flat angles P-C4'-P energy: -22.852
tors. eta vs tors. theta energy: -38.176
Dist. restrs. and SS energy: 1.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 481
Temperature: 0.900000
Total energy: -562.245178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.245178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.480242 (E_RNA)
where:
Base-Base interactions energy: -403.070
where: short stacking energy: -160.682
Base-Backbone interact. energy: -0.001
local terms energy: -160.288339
where:
bonds (distance) C4'-P energy: -29.223
bonds (distance) P-C4' energy: -24.079
flat angles C4'-P-C4' energy: -33.280
flat angles P-C4'-P energy: -23.538
tors. eta vs tors. theta energy: -50.168
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.878 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 481
Temperature: 0.950000
Total energy: -564.363429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.363429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.523200 (E_RNA)
where:
Base-Base interactions energy: -402.385
where: short stacking energy: -162.633
Base-Backbone interact. energy: -0.040
local terms energy: -162.097715
where:
bonds (distance) C4'-P energy: -27.200
bonds (distance) P-C4' energy: -30.552
flat angles C4'-P-C4' energy: -28.609
flat angles P-C4'-P energy: -25.036
tors. eta vs tors. theta energy: -50.702
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 481
Temperature: 1.000000
Total energy: -549.554757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.554757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.953460 (E_RNA)
where:
Base-Base interactions energy: -389.644
where: short stacking energy: -155.283
Base-Backbone interact. energy: -0.020
local terms energy: -160.611131
where:
bonds (distance) C4'-P energy: -27.788
bonds (distance) P-C4' energy: -25.673
flat angles C4'-P-C4' energy: -32.910
flat angles P-C4'-P energy: -25.716
tors. eta vs tors. theta energy: -48.525
Dist. restrs. and SS energy: 0.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 481
Temperature: 1.050000
Total energy: -549.078346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.078346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.479985 (E_RNA)
where:
Base-Base interactions energy: -396.829
where: short stacking energy: -158.780
Base-Backbone interact. energy: -0.004
local terms energy: -152.647012
where:
bonds (distance) C4'-P energy: -27.414
bonds (distance) P-C4' energy: -21.192
flat angles C4'-P-C4' energy: -30.327
flat angles P-C4'-P energy: -21.440
tors. eta vs tors. theta energy: -52.275
Dist. restrs. and SS energy: 0.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 481
Temperature: 1.100000
Total energy: -531.087399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.087399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.279003 (E_RNA)
where:
Base-Base interactions energy: -388.195
where: short stacking energy: -148.523
Base-Backbone interact. energy: -0.239
local terms energy: -142.844810
where:
bonds (distance) C4'-P energy: -23.392
bonds (distance) P-C4' energy: -26.562
flat angles C4'-P-C4' energy: -28.856
flat angles P-C4'-P energy: -19.553
tors. eta vs tors. theta energy: -44.482
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 481
Temperature: 1.150000
Total energy: -529.226779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.226779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.360591 (E_RNA)
where:
Base-Base interactions energy: -376.927
where: short stacking energy: -147.354
Base-Backbone interact. energy: -0.049
local terms energy: -152.384696
where:
bonds (distance) C4'-P energy: -31.224
bonds (distance) P-C4' energy: -22.737
flat angles C4'-P-C4' energy: -27.587
flat angles P-C4'-P energy: -25.705
tors. eta vs tors. theta energy: -45.132
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 481
Temperature: 1.200000
Total energy: -516.753015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.753015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.909717 (E_RNA)
where:
Base-Base interactions energy: -376.793
where: short stacking energy: -145.513
Base-Backbone interact. energy: -0.085
local terms energy: -140.031202
where:
bonds (distance) C4'-P energy: -20.393
bonds (distance) P-C4' energy: -27.374
flat angles C4'-P-C4' energy: -28.572
flat angles P-C4'-P energy: -20.424
tors. eta vs tors. theta energy: -43.268
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 481
Temperature: 1.250000
Total energy: -500.341609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.341609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.013680 (E_RNA)
where:
Base-Base interactions energy: -359.740
where: short stacking energy: -143.426
Base-Backbone interact. energy: -0.013
local terms energy: -141.260612
where:
bonds (distance) C4'-P energy: -17.980
bonds (distance) P-C4' energy: -23.920
flat angles C4'-P-C4' energy: -28.601
flat angles P-C4'-P energy: -25.089
tors. eta vs tors. theta energy: -45.671
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: 9, replica: 9
=====================================
Write number: 481
Temperature: 1.300000
Total energy: -507.080162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.080162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.202135 (E_RNA)
where:
Base-Base interactions energy: -363.698
where: short stacking energy: -135.092
Base-Backbone interact. energy: -0.100
local terms energy: -143.404704
where:
bonds (distance) C4'-P energy: -19.205
bonds (distance) P-C4' energy: -30.032
flat angles C4'-P-C4' energy: -26.580
flat angles P-C4'-P energy: -21.786
tors. eta vs tors. theta energy: -45.801
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 481
Temperature: 1.350000
Total energy: -434.427378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.427378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.055852 (E_RNA)
where:
Base-Base interactions energy: -304.937
where: short stacking energy: -114.689
Base-Backbone interact. energy: -0.061
local terms energy: -130.057087
where:
bonds (distance) C4'-P energy: -19.884
bonds (distance) P-C4' energy: -23.921
flat angles C4'-P-C4' energy: -29.327
flat angles P-C4'-P energy: -18.055
tors. eta vs tors. theta energy: -38.870
Dist. restrs. and SS energy: 0.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 482
Temperature: 0.900000
Total energy: -562.416050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.416050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.611006 (E_RNA)
where:
Base-Base interactions energy: -398.179
where: short stacking energy: -160.809
Base-Backbone interact. energy: -0.003
local terms energy: -164.428508
where:
bonds (distance) C4'-P energy: -29.820
bonds (distance) P-C4' energy: -33.136
flat angles C4'-P-C4' energy: -28.992
flat angles P-C4'-P energy: -25.072
tors. eta vs tors. theta energy: -47.409
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 482
Temperature: 0.950000
Total energy: -568.478292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.478292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.862562 (E_RNA)
where:
Base-Base interactions energy: -408.432
where: short stacking energy: -164.645
Base-Backbone interact. energy: -0.001
local terms energy: -160.429536
where:
bonds (distance) C4'-P energy: -24.062
bonds (distance) P-C4' energy: -24.663
flat angles C4'-P-C4' energy: -34.920
flat angles P-C4'-P energy: -24.878
tors. eta vs tors. theta energy: -51.907
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 482
Temperature: 1.000000
Total energy: -561.303218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.303218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.398378 (E_RNA)
where:
Base-Base interactions energy: -395.180
where: short stacking energy: -160.197
Base-Backbone interact. energy: -0.003
local terms energy: -166.216323
where:
bonds (distance) C4'-P energy: -29.580
bonds (distance) P-C4' energy: -30.127
flat angles C4'-P-C4' energy: -35.023
flat angles P-C4'-P energy: -20.940
tors. eta vs tors. theta energy: -50.545
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 482
Temperature: 1.050000
Total energy: -539.379251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.379251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.435847 (E_RNA)
where:
Base-Base interactions energy: -384.532
where: short stacking energy: -145.687
Base-Backbone interact. energy: -0.167
local terms energy: -154.736134
where:
bonds (distance) C4'-P energy: -27.101
bonds (distance) P-C4' energy: -25.638
flat angles C4'-P-C4' energy: -32.599
flat angles P-C4'-P energy: -23.185
tors. eta vs tors. theta energy: -46.213
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 482
Temperature: 1.100000
Total energy: -539.149310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.149310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.380806 (E_RNA)
where:
Base-Base interactions energy: -389.662
where: short stacking energy: -154.346
Base-Backbone interact. energy: -0.118
local terms energy: -149.601142
where:
bonds (distance) C4'-P energy: -21.705
bonds (distance) P-C4' energy: -22.901
flat angles C4'-P-C4' energy: -31.525
flat angles P-C4'-P energy: -25.627
tors. eta vs tors. theta energy: -47.843
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 482
Temperature: 1.150000
Total energy: -537.350320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.350320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.450583 (E_RNA)
where:
Base-Base interactions energy: -391.938
where: short stacking energy: -157.323
Base-Backbone interact. energy: -0.043
local terms energy: -145.470058
where:
bonds (distance) C4'-P energy: -26.425
bonds (distance) P-C4' energy: -25.185
flat angles C4'-P-C4' energy: -29.514
flat angles P-C4'-P energy: -20.680
tors. eta vs tors. theta energy: -43.666
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: 7, replica: 5
=====================================
Write number: 482
Temperature: 1.200000
Total energy: -507.289959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.289959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.081304 (E_RNA)
where:
Base-Base interactions energy: -367.831
where: short stacking energy: -143.868
Base-Backbone interact. energy: -0.004
local terms energy: -140.246501
where:
bonds (distance) C4'-P energy: -23.908
bonds (distance) P-C4' energy: -26.440
flat angles C4'-P-C4' energy: -23.778
flat angles P-C4'-P energy: -19.577
tors. eta vs tors. theta energy: -46.543
Dist. restrs. and SS energy: 0.791 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 482
Temperature: 1.250000
Total energy: -492.255813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.255813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.056062 (E_RNA)
where:
Base-Base interactions energy: -368.337
where: short stacking energy: -146.855
Base-Backbone interact. energy: -0.090
local terms energy: -124.989127
where:
bonds (distance) C4'-P energy: -18.497
bonds (distance) P-C4' energy: -10.399
flat angles C4'-P-C4' energy: -31.308
flat angles P-C4'-P energy: -17.972
tors. eta vs tors. theta energy: -46.814
Dist. restrs. and SS energy: 0.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 482
Temperature: 1.300000
Total energy: -468.143619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.143619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.745815 (E_RNA)
where:
Base-Base interactions energy: -343.086
where: short stacking energy: -126.926
Base-Backbone interact. energy: -0.033
local terms energy: -125.627007
where:
bonds (distance) C4'-P energy: -27.484
bonds (distance) P-C4' energy: -21.654
flat angles C4'-P-C4' energy: -23.850
flat angles P-C4'-P energy: -17.498
tors. eta vs tors. theta energy: -35.140
Dist. restrs. and SS energy: 0.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 482
Temperature: 1.350000
Total energy: -485.564724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.564724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.013683 (E_RNA)
where:
Base-Base interactions energy: -358.449
where: short stacking energy: -129.607
Base-Backbone interact. energy: 0.984
local terms energy: -128.547852
where:
bonds (distance) C4'-P energy: -22.660
bonds (distance) P-C4' energy: -24.793
flat angles C4'-P-C4' energy: -17.282
flat angles P-C4'-P energy: -21.792
tors. eta vs tors. theta energy: -42.021
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 483
Temperature: 0.900000
Total energy: -571.765377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.765377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.883665 (E_RNA)
where:
Base-Base interactions energy: -402.587
where: short stacking energy: -156.923
Base-Backbone interact. energy: -0.001
local terms energy: -169.295441
where:
bonds (distance) C4'-P energy: -25.911
bonds (distance) P-C4' energy: -30.797
flat angles C4'-P-C4' energy: -34.096
flat angles P-C4'-P energy: -28.172
tors. eta vs tors. theta energy: -50.320
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 483
Temperature: 0.950000
Total energy: -573.349422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.349422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.469271 (E_RNA)
where:
Base-Base interactions energy: -402.155
where: short stacking energy: -156.072
Base-Backbone interact. energy: -0.122
local terms energy: -171.192107
where:
bonds (distance) C4'-P energy: -29.987
bonds (distance) P-C4' energy: -33.050
flat angles C4'-P-C4' energy: -30.458
flat angles P-C4'-P energy: -27.165
tors. eta vs tors. theta energy: -50.532
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 483
Temperature: 1.000000
Total energy: -548.266153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.266153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.350461 (E_RNA)
where:
Base-Base interactions energy: -391.099
where: short stacking energy: -150.841
Base-Backbone interact. energy: -0.001
local terms energy: -157.250362
where:
bonds (distance) C4'-P energy: -26.852
bonds (distance) P-C4' energy: -28.758
flat angles C4'-P-C4' energy: -29.399
flat angles P-C4'-P energy: -22.382
tors. eta vs tors. theta energy: -49.860
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 483
Temperature: 1.050000
Total energy: -549.852886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.852886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.000661 (E_RNA)
where:
Base-Base interactions energy: -395.241
where: short stacking energy: -155.052
Base-Backbone interact. energy: -0.004
local terms energy: -154.755224
where:
bonds (distance) C4'-P energy: -27.411
bonds (distance) P-C4' energy: -30.909
flat angles C4'-P-C4' energy: -27.453
flat angles P-C4'-P energy: -22.586
tors. eta vs tors. theta energy: -46.395
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 483
Temperature: 1.100000
Total energy: -538.040759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.040759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.311488 (E_RNA)
where:
Base-Base interactions energy: -380.436
where: short stacking energy: -151.677
Base-Backbone interact. energy: -0.293
local terms energy: -157.582081
where:
bonds (distance) C4'-P energy: -29.950
bonds (distance) P-C4' energy: -26.740
flat angles C4'-P-C4' energy: -32.938
flat angles P-C4'-P energy: -22.782
tors. eta vs tors. theta energy: -45.173
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 483
Temperature: 1.150000
Total energy: -526.625336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.625336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.884153 (E_RNA)
where:
Base-Base interactions energy: -380.107
where: short stacking energy: -142.388
Base-Backbone interact. energy: -0.014
local terms energy: -147.233091
where:
bonds (distance) C4'-P energy: -21.805
bonds (distance) P-C4' energy: -24.315
flat angles C4'-P-C4' energy: -30.958
flat angles P-C4'-P energy: -21.596
tors. eta vs tors. theta energy: -48.558
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 483
Temperature: 1.200000
Total energy: -520.183284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.183284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.339543 (E_RNA)
where:
Base-Base interactions energy: -375.374
where: short stacking energy: -143.693
Base-Backbone interact. energy: -0.003
local terms energy: -144.962254
where:
bonds (distance) C4'-P energy: -18.414
bonds (distance) P-C4' energy: -31.468
flat angles C4'-P-C4' energy: -28.708
flat angles P-C4'-P energy: -21.043
tors. eta vs tors. theta energy: -45.329
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 483
Temperature: 1.250000
Total energy: -457.015080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.015080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.711098 (E_RNA)
where:
Base-Base interactions energy: -327.743
where: short stacking energy: -119.996
Base-Backbone interact. energy: -0.088
local terms energy: -129.880479
where:
bonds (distance) C4'-P energy: -18.482
bonds (distance) P-C4' energy: -26.475
flat angles C4'-P-C4' energy: -24.197
flat angles P-C4'-P energy: -21.424
tors. eta vs tors. theta energy: -39.302
Dist. restrs. and SS energy: 0.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 483
Temperature: 1.300000
Total energy: -514.387333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.387333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.783229 (E_RNA)
where:
Base-Base interactions energy: -366.599
where: short stacking energy: -141.420
Base-Backbone interact. energy: -0.415
local terms energy: -147.769211
where:
bonds (distance) C4'-P energy: -19.428
bonds (distance) P-C4' energy: -30.635
flat angles C4'-P-C4' energy: -28.434
flat angles P-C4'-P energy: -22.318
tors. eta vs tors. theta energy: -46.954
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 483
Temperature: 1.350000
Total energy: -490.724729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.724729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.851977 (E_RNA)
where:
Base-Base interactions energy: -360.426
where: short stacking energy: -134.359
Base-Backbone interact. energy: -0.001
local terms energy: -130.813815
where:
bonds (distance) C4'-P energy: -24.910
bonds (distance) P-C4' energy: -21.764
flat angles C4'-P-C4' energy: -22.072
flat angles P-C4'-P energy: -16.754
tors. eta vs tors. theta energy: -45.314
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 484
Temperature: 0.900000
Total energy: -560.682778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.682778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.009034 (E_RNA)
where:
Base-Base interactions energy: -400.996
where: short stacking energy: -167.080
Base-Backbone interact. energy: -0.001
local terms energy: -160.011452
where:
bonds (distance) C4'-P energy: -27.642
bonds (distance) P-C4' energy: -26.349
flat angles C4'-P-C4' energy: -33.675
flat angles P-C4'-P energy: -24.238
tors. eta vs tors. theta energy: -48.107
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 484
Temperature: 0.950000
Total energy: -560.303561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.303561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.587280 (E_RNA)
where:
Base-Base interactions energy: -394.882
where: short stacking energy: -160.142
Base-Backbone interact. energy: -0.238
local terms energy: -165.466746
where:
bonds (distance) C4'-P energy: -28.568
bonds (distance) P-C4' energy: -32.015
flat angles C4'-P-C4' energy: -34.044
flat angles P-C4'-P energy: -23.422
tors. eta vs tors. theta energy: -47.417
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 484
Temperature: 1.000000
Total energy: -551.594941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.594941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.728997 (E_RNA)
where:
Base-Base interactions energy: -388.641
where: short stacking energy: -153.887
Base-Backbone interact. energy: -0.006
local terms energy: -163.612628
where:
bonds (distance) C4'-P energy: -29.854
bonds (distance) P-C4' energy: -28.843
flat angles C4'-P-C4' energy: -30.740
flat angles P-C4'-P energy: -24.560
tors. eta vs tors. theta energy: -49.615
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 484
Temperature: 1.050000
Total energy: -541.560071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.560071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.940047 (E_RNA)
where:
Base-Base interactions energy: -388.205
where: short stacking energy: -153.878
Base-Backbone interact. energy: -0.008
local terms energy: -153.727129
where:
bonds (distance) C4'-P energy: -29.714
bonds (distance) P-C4' energy: -24.094
flat angles C4'-P-C4' energy: -31.516
flat angles P-C4'-P energy: -19.856
tors. eta vs tors. theta energy: -48.546
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 484
Temperature: 1.100000
Total energy: -534.129480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.129480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.443976 (E_RNA)
where:
Base-Base interactions energy: -374.854
where: short stacking energy: -145.804
Base-Backbone interact. energy: -0.023
local terms energy: -159.566487
where:
bonds (distance) C4'-P energy: -25.515
bonds (distance) P-C4' energy: -27.902
flat angles C4'-P-C4' energy: -31.893
flat angles P-C4'-P energy: -25.071
tors. eta vs tors. theta energy: -49.186
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 484
Temperature: 1.150000
Total energy: -527.377639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.377639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.660542 (E_RNA)
where:
Base-Base interactions energy: -378.426
where: short stacking energy: -149.136
Base-Backbone interact. energy: 0.099
local terms energy: -151.130662
where:
bonds (distance) C4'-P energy: -26.474
bonds (distance) P-C4' energy: -32.540
flat angles C4'-P-C4' energy: -26.890
flat angles P-C4'-P energy: -21.810
tors. eta vs tors. theta energy: -43.417
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.797 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 484
Temperature: 1.200000
Total energy: -526.494989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.494989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.721013 (E_RNA)
where:
Base-Base interactions energy: -372.249
where: short stacking energy: -142.208
Base-Backbone interact. energy: -0.000
local terms energy: -154.471510
where:
bonds (distance) C4'-P energy: -17.430
bonds (distance) P-C4' energy: -32.291
flat angles C4'-P-C4' energy: -35.026
flat angles P-C4'-P energy: -23.791
tors. eta vs tors. theta energy: -45.935
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 484
Temperature: 1.250000
Total energy: -460.025127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.025127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.820081 (E_RNA)
where:
Base-Base interactions energy: -330.557
where: short stacking energy: -133.916
Base-Backbone interact. energy: 0.517
local terms energy: -130.780368
where:
bonds (distance) C4'-P energy: -22.174
bonds (distance) P-C4' energy: -21.266
flat angles C4'-P-C4' energy: -28.494
flat angles P-C4'-P energy: -17.643
tors. eta vs tors. theta energy: -41.202
Dist. restrs. and SS energy: 0.795 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 484
Temperature: 1.300000
Total energy: -508.704753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.704753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.308039 (E_RNA)
where:
Base-Base interactions energy: -365.376
where: short stacking energy: -143.242
Base-Backbone interact. energy: -0.487
local terms energy: -143.445257
where:
bonds (distance) C4'-P energy: -27.995
bonds (distance) P-C4' energy: -25.469
flat angles C4'-P-C4' energy: -24.384
flat angles P-C4'-P energy: -18.763
tors. eta vs tors. theta energy: -46.833
Dist. restrs. and SS energy: 0.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 484
Temperature: 1.350000
Total energy: -491.701243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.701243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.324074 (E_RNA)
where:
Base-Base interactions energy: -368.085
where: short stacking energy: -147.778
Base-Backbone interact. energy: -0.002
local terms energy: -124.637095
where:
bonds (distance) C4'-P energy: -18.738
bonds (distance) P-C4' energy: -22.802
flat angles C4'-P-C4' energy: -21.511
flat angles P-C4'-P energy: -14.944
tors. eta vs tors. theta energy: -46.643
Dist. restrs. and SS energy: 0.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 485
Temperature: 0.900000
Total energy: -549.788868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.788868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.888381 (E_RNA)
where:
Base-Base interactions energy: -402.810
where: short stacking energy: -155.710
Base-Backbone interact. energy: -0.002
local terms energy: -147.075899
where:
bonds (distance) C4'-P energy: -23.416
bonds (distance) P-C4' energy: -22.006
flat angles C4'-P-C4' energy: -29.845
flat angles P-C4'-P energy: -25.287
tors. eta vs tors. theta energy: -46.522
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 485
Temperature: 0.950000
Total energy: -561.112019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.112019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.254387 (E_RNA)
where:
Base-Base interactions energy: -400.328
where: short stacking energy: -162.023
Base-Backbone interact. energy: -0.013
local terms energy: -162.892981
where:
bonds (distance) C4'-P energy: -27.400
bonds (distance) P-C4' energy: -32.984
flat angles C4'-P-C4' energy: -31.758
flat angles P-C4'-P energy: -19.949
tors. eta vs tors. theta energy: -50.802
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.980 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 485
Temperature: 1.000000
Total energy: -549.247272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.247272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.752090 (E_RNA)
where:
Base-Base interactions energy: -392.463
where: short stacking energy: -156.356
Base-Backbone interact. energy: -0.194
local terms energy: -157.095816
where:
bonds (distance) C4'-P energy: -23.030
bonds (distance) P-C4' energy: -28.635
flat angles C4'-P-C4' energy: -34.124
flat angles P-C4'-P energy: -25.150
tors. eta vs tors. theta energy: -46.156
Dist. restrs. and SS energy: 0.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 485
Temperature: 1.050000
Total energy: -539.410771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.410771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.605966 (E_RNA)
where:
Base-Base interactions energy: -395.326
where: short stacking energy: -160.292
Base-Backbone interact. energy: -0.003
local terms energy: -144.672894
where:
bonds (distance) C4'-P energy: -18.458
bonds (distance) P-C4' energy: -29.134
flat angles C4'-P-C4' energy: -25.714
flat angles P-C4'-P energy: -23.312
tors. eta vs tors. theta energy: -48.055
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 485
Temperature: 1.100000
Total energy: -532.491798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.491798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.613504 (E_RNA)
where:
Base-Base interactions energy: -386.300
where: short stacking energy: -148.233
Base-Backbone interact. energy: -0.002
local terms energy: -146.311399
where:
bonds (distance) C4'-P energy: -20.536
bonds (distance) P-C4' energy: -26.703
flat angles C4'-P-C4' energy: -31.509
flat angles P-C4'-P energy: -25.163
tors. eta vs tors. theta energy: -42.400
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 485
Temperature: 1.150000
Total energy: -530.272256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.272256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.791596 (E_RNA)
where:
Base-Base interactions energy: -385.883
where: short stacking energy: -149.078
Base-Backbone interact. energy: -0.004
local terms energy: -144.904860
where:
bonds (distance) C4'-P energy: -23.471
bonds (distance) P-C4' energy: -25.649
flat angles C4'-P-C4' energy: -27.102
flat angles P-C4'-P energy: -25.345
tors. eta vs tors. theta energy: -43.337
Dist. restrs. and SS energy: 0.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 485
Temperature: 1.200000
Total energy: -515.781460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.781460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.173738 (E_RNA)
where:
Base-Base interactions energy: -367.343
where: short stacking energy: -144.825
Base-Backbone interact. energy: -0.007
local terms energy: -149.525729
where:
bonds (distance) C4'-P energy: -24.478
bonds (distance) P-C4' energy: -28.027
flat angles C4'-P-C4' energy: -31.169
flat angles P-C4'-P energy: -18.733
tors. eta vs tors. theta energy: -47.119
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.702 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 485
Temperature: 1.250000
Total energy: -511.892861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.892861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.220623 (E_RNA)
where:
Base-Base interactions energy: -374.845
where: short stacking energy: -148.172
Base-Backbone interact. energy: -0.019
local terms energy: -137.355965
where:
bonds (distance) C4'-P energy: -15.946
bonds (distance) P-C4' energy: -27.535
flat angles C4'-P-C4' energy: -30.781
flat angles P-C4'-P energy: -15.853
tors. eta vs tors. theta energy: -47.242
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 485
Temperature: 1.300000
Total energy: -473.038187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.038187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.999231 (E_RNA)
where:
Base-Base interactions energy: -358.237
where: short stacking energy: -142.469
Base-Backbone interact. energy: 2.991
local terms energy: -118.753549
where:
bonds (distance) C4'-P energy: -16.206
bonds (distance) P-C4' energy: -28.817
flat angles C4'-P-C4' energy: -25.359
flat angles P-C4'-P energy: -9.621
tors. eta vs tors. theta energy: -38.750
Dist. restrs. and SS energy: 0.961 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 485
Temperature: 1.350000
Total energy: -473.364684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.364684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.502545 (E_RNA)
where:
Base-Base interactions energy: -357.903
where: short stacking energy: -132.304
Base-Backbone interact. energy: -0.040
local terms energy: -117.617673
where:
bonds (distance) C4'-P energy: -17.772
bonds (distance) P-C4' energy: -18.657
flat angles C4'-P-C4' energy: -25.588
flat angles P-C4'-P energy: -14.681
tors. eta vs tors. theta energy: -40.919
Dist. restrs. and SS energy: 1.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.058 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 486
Temperature: 0.900000
Total energy: -558.020545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.020545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.174369 (E_RNA)
where:
Base-Base interactions energy: -394.273
where: short stacking energy: -158.650
Base-Backbone interact. energy: -0.007
local terms energy: -164.638258
where:
bonds (distance) C4'-P energy: -27.859
bonds (distance) P-C4' energy: -28.589
flat angles C4'-P-C4' energy: -34.615
flat angles P-C4'-P energy: -22.845
tors. eta vs tors. theta energy: -50.731
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.744 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 486
Temperature: 0.950000
Total energy: -543.988067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.988067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.916061 (E_RNA)
where:
Base-Base interactions energy: -387.267
where: short stacking energy: -147.660
Base-Backbone interact. energy: -0.216
local terms energy: -157.433256
where:
bonds (distance) C4'-P energy: -25.700
bonds (distance) P-C4' energy: -29.301
flat angles C4'-P-C4' energy: -32.545
flat angles P-C4'-P energy: -22.902
tors. eta vs tors. theta energy: -46.984
Dist. restrs. and SS energy: 0.928 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 486
Temperature: 1.000000
Total energy: -554.545510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.545510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.624131 (E_RNA)
where:
Base-Base interactions energy: -401.289
where: short stacking energy: -161.842
Base-Backbone interact. energy: -0.016
local terms energy: -153.422298
where:
bonds (distance) C4'-P energy: -27.012
bonds (distance) P-C4' energy: -17.194
flat angles C4'-P-C4' energy: -32.931
flat angles P-C4'-P energy: -25.976
tors. eta vs tors. theta energy: -50.310
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 486
Temperature: 1.050000
Total energy: -546.106052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.106052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.255785 (E_RNA)
where:
Base-Base interactions energy: -397.964
where: short stacking energy: -152.904
Base-Backbone interact. energy: -0.039
local terms energy: -148.252425
where:
bonds (distance) C4'-P energy: -19.606
bonds (distance) P-C4' energy: -26.466
flat angles C4'-P-C4' energy: -31.068
flat angles P-C4'-P energy: -21.323
tors. eta vs tors. theta energy: -49.789
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 486
Temperature: 1.100000
Total energy: -542.201015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.201015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.961033 (E_RNA)
where:
Base-Base interactions energy: -387.227
where: short stacking energy: -155.951
Base-Backbone interact. energy: -0.280
local terms energy: -155.454421
where:
bonds (distance) C4'-P energy: -20.273
bonds (distance) P-C4' energy: -27.479
flat angles C4'-P-C4' energy: -34.912
flat angles P-C4'-P energy: -23.844
tors. eta vs tors. theta energy: -48.947
Dist. restrs. and SS energy: 0.760 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 486
Temperature: 1.150000
Total energy: -540.605310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.605310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.860266 (E_RNA)
where:
Base-Base interactions energy: -387.369
where: short stacking energy: -151.331
Base-Backbone interact. energy: -0.001
local terms energy: -153.490204
where:
bonds (distance) C4'-P energy: -23.402
bonds (distance) P-C4' energy: -28.113
flat angles C4'-P-C4' energy: -33.252
flat angles P-C4'-P energy: -22.476
tors. eta vs tors. theta energy: -46.247
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 486
Temperature: 1.200000
Total energy: -507.522133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.522133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.625602 (E_RNA)
where:
Base-Base interactions energy: -368.714
where: short stacking energy: -141.845
Base-Backbone interact. energy: -0.010
local terms energy: -138.946135
where:
bonds (distance) C4'-P energy: -24.729
bonds (distance) P-C4' energy: -24.244
flat angles C4'-P-C4' energy: -31.508
flat angles P-C4'-P energy: -14.171
tors. eta vs tors. theta energy: -44.295
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 486
Temperature: 1.250000
Total energy: -523.720577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.720577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.988081 (E_RNA)
where:
Base-Base interactions energy: -375.041
where: short stacking energy: -148.594
Base-Backbone interact. energy: -0.003
local terms energy: -148.944820
where:
bonds (distance) C4'-P energy: -24.369
bonds (distance) P-C4' energy: -27.391
flat angles C4'-P-C4' energy: -28.044
flat angles P-C4'-P energy: -24.501
tors. eta vs tors. theta energy: -44.640
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 486
Temperature: 1.300000
Total energy: -473.370276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.370276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.752451 (E_RNA)
where:
Base-Base interactions energy: -337.531
where: short stacking energy: -130.805
Base-Backbone interact. energy: 0.734
local terms energy: -137.955410
where:
bonds (distance) C4'-P energy: -23.774
bonds (distance) P-C4' energy: -23.616
flat angles C4'-P-C4' energy: -31.058
flat angles P-C4'-P energy: -21.332
tors. eta vs tors. theta energy: -38.176
Dist. restrs. and SS energy: 1.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 486
Temperature: 1.350000
Total energy: -447.999838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.999838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.021472 (E_RNA)
where:
Base-Base interactions energy: -333.134
where: short stacking energy: -123.066
Base-Backbone interact. energy: -0.110
local terms energy: -115.777969
where:
bonds (distance) C4'-P energy: -16.820
bonds (distance) P-C4' energy: -19.109
flat angles C4'-P-C4' energy: -24.337
flat angles P-C4'-P energy: -18.326
tors. eta vs tors. theta energy: -37.186
Dist. restrs. and SS energy: 1.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 487
Temperature: 0.900000
Total energy: -571.871782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.871782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.354431 (E_RNA)
where:
Base-Base interactions energy: -405.190
where: short stacking energy: -162.571
Base-Backbone interact. energy: -0.001
local terms energy: -167.594074
where:
bonds (distance) C4'-P energy: -29.828
bonds (distance) P-C4' energy: -26.622
flat angles C4'-P-C4' energy: -33.149
flat angles P-C4'-P energy: -27.559
tors. eta vs tors. theta energy: -50.436
Dist. restrs. and SS energy: 0.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 487
Temperature: 0.950000
Total energy: -556.956248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.956248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.091162 (E_RNA)
where:
Base-Base interactions energy: -394.340
where: short stacking energy: -154.849
Base-Backbone interact. energy: -0.064
local terms energy: -162.687804
where:
bonds (distance) C4'-P energy: -28.053
bonds (distance) P-C4' energy: -29.662
flat angles C4'-P-C4' energy: -33.080
flat angles P-C4'-P energy: -22.648
tors. eta vs tors. theta energy: -49.245
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: 1
=====================================
Write number: 487
Temperature: 1.000000
Total energy: -546.064413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.064413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.117573 (E_RNA)
where:
Base-Base interactions energy: -385.723
where: short stacking energy: -152.794
Base-Backbone interact. energy: -0.041
local terms energy: -160.353395
where:
bonds (distance) C4'-P energy: -26.720
bonds (distance) P-C4' energy: -32.094
flat angles C4'-P-C4' energy: -31.707
flat angles P-C4'-P energy: -22.374
tors. eta vs tors. theta energy: -47.458
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 487
Temperature: 1.050000
Total energy: -537.839042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.839042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.299861 (E_RNA)
where:
Base-Base interactions energy: -375.547
where: short stacking energy: -149.273
Base-Backbone interact. energy: -0.001
local terms energy: -162.751505
where:
bonds (distance) C4'-P energy: -32.343
bonds (distance) P-C4' energy: -28.114
flat angles C4'-P-C4' energy: -28.589
flat angles P-C4'-P energy: -24.531
tors. eta vs tors. theta energy: -49.175
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 487
Temperature: 1.100000
Total energy: -524.221700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.221700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.612344 (E_RNA)
where:
Base-Base interactions energy: -382.238
where: short stacking energy: -150.158
Base-Backbone interact. energy: -0.002
local terms energy: -143.912894
where:
bonds (distance) C4'-P energy: -17.160
bonds (distance) P-C4' energy: -19.542
flat angles C4'-P-C4' energy: -35.879
flat angles P-C4'-P energy: -23.127
tors. eta vs tors. theta energy: -48.204
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.541 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 487
Temperature: 1.150000
Total energy: -532.612325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.612325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.966548 (E_RNA)
where:
Base-Base interactions energy: -386.535
where: short stacking energy: -145.616
Base-Backbone interact. energy: -0.021
local terms energy: -146.411147
where:
bonds (distance) C4'-P energy: -19.140
bonds (distance) P-C4' energy: -26.288
flat angles C4'-P-C4' energy: -32.590
flat angles P-C4'-P energy: -24.140
tors. eta vs tors. theta energy: -44.253
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 487
Temperature: 1.200000
Total energy: -523.621612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.621612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.117405 (E_RNA)
where:
Base-Base interactions energy: -370.143
where: short stacking energy: -150.245
Base-Backbone interact. energy: -0.005
local terms energy: -153.969563
where:
bonds (distance) C4'-P energy: -27.232
bonds (distance) P-C4' energy: -26.583
flat angles C4'-P-C4' energy: -32.082
flat angles P-C4'-P energy: -23.936
tors. eta vs tors. theta energy: -44.136
Dist. restrs. and SS energy: 0.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 487
Temperature: 1.250000
Total energy: -503.452991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.452991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.562578 (E_RNA)
where:
Base-Base interactions energy: -373.067
where: short stacking energy: -137.125
Base-Backbone interact. energy: -0.113
local terms energy: -130.383240
where:
bonds (distance) C4'-P energy: -18.085
bonds (distance) P-C4' energy: -22.377
flat angles C4'-P-C4' energy: -28.054
flat angles P-C4'-P energy: -20.714
tors. eta vs tors. theta energy: -41.154
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 487
Temperature: 1.300000
Total energy: -480.880272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.880272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.215669 (E_RNA)
where:
Base-Base interactions energy: -349.937
where: short stacking energy: -138.472
Base-Backbone interact. energy: -0.243
local terms energy: -131.035672
where:
bonds (distance) C4'-P energy: -20.597
bonds (distance) P-C4' energy: -24.558
flat angles C4'-P-C4' energy: -23.597
flat angles P-C4'-P energy: -18.991
tors. eta vs tors. theta energy: -43.293
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 487
Temperature: 1.350000
Total energy: -454.597330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.597330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.321469 (E_RNA)
where:
Base-Base interactions energy: -327.788
where: short stacking energy: -119.315
Base-Backbone interact. energy: 1.376
local terms energy: -128.909138
where:
bonds (distance) C4'-P energy: -23.167
bonds (distance) P-C4' energy: -20.783
flat angles C4'-P-C4' energy: -25.759
flat angles P-C4'-P energy: -21.744
tors. eta vs tors. theta energy: -37.457
Dist. restrs. and SS energy: 0.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 488
Temperature: 0.900000
Total energy: -555.780987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.780987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.893719 (E_RNA)
where:
Base-Base interactions energy: -403.626
where: short stacking energy: -162.542
Base-Backbone interact. energy: -0.001
local terms energy: -152.266900
where:
bonds (distance) C4'-P energy: -22.671
bonds (distance) P-C4' energy: -24.388
flat angles C4'-P-C4' energy: -34.387
flat angles P-C4'-P energy: -21.178
tors. eta vs tors. theta energy: -49.643
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 488
Temperature: 0.950000
Total energy: -555.852106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.852106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.129788 (E_RNA)
where:
Base-Base interactions energy: -392.833
where: short stacking energy: -160.667
Base-Backbone interact. energy: -0.007
local terms energy: -163.290237
where:
bonds (distance) C4'-P energy: -28.482
bonds (distance) P-C4' energy: -24.082
flat angles C4'-P-C4' energy: -33.968
flat angles P-C4'-P energy: -27.355
tors. eta vs tors. theta energy: -49.402
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 488
Temperature: 1.000000
Total energy: -542.020597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.020597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.297108 (E_RNA)
where:
Base-Base interactions energy: -379.012
where: short stacking energy: -150.357
Base-Backbone interact. energy: -0.002
local terms energy: -163.282951
where:
bonds (distance) C4'-P energy: -24.929
bonds (distance) P-C4' energy: -31.935
flat angles C4'-P-C4' energy: -34.203
flat angles P-C4'-P energy: -24.387
tors. eta vs tors. theta energy: -47.829
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: 8
=====================================
Write number: 488
Temperature: 1.050000
Total energy: -524.898266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.898266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.053490 (E_RNA)
where:
Base-Base interactions energy: -384.416
where: short stacking energy: -145.018
Base-Backbone interact. energy: -0.036
local terms energy: -140.601091
where:
bonds (distance) C4'-P energy: -22.881
bonds (distance) P-C4' energy: -19.726
flat angles C4'-P-C4' energy: -33.571
flat angles P-C4'-P energy: -22.138
tors. eta vs tors. theta energy: -42.285
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 488
Temperature: 1.100000
Total energy: -535.641119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.641119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.956911 (E_RNA)
where:
Base-Base interactions energy: -386.311
where: short stacking energy: -157.262
Base-Backbone interact. energy: -0.001
local terms energy: -149.945972
where:
bonds (distance) C4'-P energy: -22.662
bonds (distance) P-C4' energy: -27.617
flat angles C4'-P-C4' energy: -30.541
flat angles P-C4'-P energy: -20.842
tors. eta vs tors. theta energy: -48.284
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 488
Temperature: 1.150000
Total energy: -519.103926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.103926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.300452 (E_RNA)
where:
Base-Base interactions energy: -380.728
where: short stacking energy: -145.380
Base-Backbone interact. energy: -0.003
local terms energy: -138.695439
where:
bonds (distance) C4'-P energy: -24.401
bonds (distance) P-C4' energy: -28.460
flat angles C4'-P-C4' energy: -24.679
flat angles P-C4'-P energy: -15.965
tors. eta vs tors. theta energy: -45.191
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 488
Temperature: 1.200000
Total energy: -515.799406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.799406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.263018 (E_RNA)
where:
Base-Base interactions energy: -376.638
where: short stacking energy: -149.057
Base-Backbone interact. energy: -0.003
local terms energy: -139.622256
where:
bonds (distance) C4'-P energy: -17.549
bonds (distance) P-C4' energy: -25.251
flat angles C4'-P-C4' energy: -30.867
flat angles P-C4'-P energy: -20.538
tors. eta vs tors. theta energy: -45.418
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 488
Temperature: 1.250000
Total energy: -515.682427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.682427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.475362 (E_RNA)
where:
Base-Base interactions energy: -362.363
where: short stacking energy: -145.179
Base-Backbone interact. energy: -0.001
local terms energy: -154.112023
where:
bonds (distance) C4'-P energy: -23.461
bonds (distance) P-C4' energy: -28.158
flat angles C4'-P-C4' energy: -33.776
flat angles P-C4'-P energy: -20.948
tors. eta vs tors. theta energy: -47.768
Dist. restrs. and SS energy: 0.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 488
Temperature: 1.300000
Total energy: -469.957676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.957676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.891142 (E_RNA)
where:
Base-Base interactions energy: -339.622
where: short stacking energy: -124.763
Base-Backbone interact. energy: -0.027
local terms energy: -131.241497
where:
bonds (distance) C4'-P energy: -26.300
bonds (distance) P-C4' energy: -28.150
flat angles C4'-P-C4' energy: -25.467
flat angles P-C4'-P energy: -10.356
tors. eta vs tors. theta energy: -40.969
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: 488
Temperature: 1.350000
Total energy: -476.955875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.955875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.146334 (E_RNA)
where:
Base-Base interactions energy: -354.834
where: short stacking energy: -136.011
Base-Backbone interact. energy: -0.074
local terms energy: -123.238343
where:
bonds (distance) C4'-P energy: -20.129
bonds (distance) P-C4' energy: -23.293
flat angles C4'-P-C4' energy: -21.923
flat angles P-C4'-P energy: -12.976
tors. eta vs tors. theta energy: -44.917
Dist. restrs. and SS energy: 1.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 489
Temperature: 0.900000
Total energy: -574.116011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.116011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.195027 (E_RNA)
where:
Base-Base interactions energy: -410.444
where: short stacking energy: -162.665
Base-Backbone interact. energy: -0.157
local terms energy: -164.728150
where:
bonds (distance) C4'-P energy: -26.014
bonds (distance) P-C4' energy: -30.282
flat angles C4'-P-C4' energy: -31.362
flat angles P-C4'-P energy: -24.754
tors. eta vs tors. theta energy: -52.316
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.134 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 489
Temperature: 0.950000
Total energy: -547.207311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.207311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.659515 (E_RNA)
where:
Base-Base interactions energy: -395.463
where: short stacking energy: -153.921
Base-Backbone interact. energy: -0.001
local terms energy: -152.195687
where:
bonds (distance) C4'-P energy: -27.293
bonds (distance) P-C4' energy: -24.631
flat angles C4'-P-C4' energy: -29.941
flat angles P-C4'-P energy: -24.003
tors. eta vs tors. theta energy: -46.328
Dist. restrs. and SS energy: 0.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 489
Temperature: 1.000000
Total energy: -534.080187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.080187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.615295 (E_RNA)
where:
Base-Base interactions energy: -380.921
where: short stacking energy: -149.644
Base-Backbone interact. energy: -0.005
local terms energy: -153.689286
where:
bonds (distance) C4'-P energy: -27.420
bonds (distance) P-C4' energy: -30.491
flat angles C4'-P-C4' energy: -32.294
flat angles P-C4'-P energy: -18.074
tors. eta vs tors. theta energy: -45.410
Dist. restrs. and SS energy: 0.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 489
Temperature: 1.050000
Total energy: -537.892339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.892339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.283611 (E_RNA)
where:
Base-Base interactions energy: -386.815
where: short stacking energy: -147.571
Base-Backbone interact. energy: -0.005
local terms energy: -151.463034
where:
bonds (distance) C4'-P energy: -23.046
bonds (distance) P-C4' energy: -26.422
flat angles C4'-P-C4' energy: -29.742
flat angles P-C4'-P energy: -22.268
tors. eta vs tors. theta energy: -49.984
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 489
Temperature: 1.100000
Total energy: -526.049300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.049300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.362529 (E_RNA)
where:
Base-Base interactions energy: -371.726
where: short stacking energy: -144.148
Base-Backbone interact. energy: -0.098
local terms energy: -154.539040
where:
bonds (distance) C4'-P energy: -28.715
bonds (distance) P-C4' energy: -28.099
flat angles C4'-P-C4' energy: -33.524
flat angles P-C4'-P energy: -18.633
tors. eta vs tors. theta energy: -45.569
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 489
Temperature: 1.150000
Total energy: -518.533459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.533459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.338549 (E_RNA)
where:
Base-Base interactions energy: -376.320
where: short stacking energy: -146.497
Base-Backbone interact. energy: -0.139
local terms energy: -142.879712
where:
bonds (distance) C4'-P energy: -23.792
bonds (distance) P-C4' energy: -26.661
flat angles C4'-P-C4' energy: -28.262
flat angles P-C4'-P energy: -19.140
tors. eta vs tors. theta energy: -45.025
Dist. restrs. and SS energy: 0.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 489
Temperature: 1.200000
Total energy: -500.465778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.465778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.553366 (E_RNA)
where:
Base-Base interactions energy: -373.090
where: short stacking energy: -139.012
Base-Backbone interact. energy: -0.002
local terms energy: -127.460971
where:
bonds (distance) C4'-P energy: -20.790
bonds (distance) P-C4' energy: -8.868
flat angles C4'-P-C4' energy: -33.859
flat angles P-C4'-P energy: -21.154
tors. eta vs tors. theta energy: -42.791
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 489
Temperature: 1.250000
Total energy: -466.571041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.571041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.033658 (E_RNA)
where:
Base-Base interactions energy: -343.033
where: short stacking energy: -128.559
Base-Backbone interact. energy: 0.008
local terms energy: -124.007744
where:
bonds (distance) C4'-P energy: -20.093
bonds (distance) P-C4' energy: -23.316
flat angles C4'-P-C4' energy: -23.702
flat angles P-C4'-P energy: -19.683
tors. eta vs tors. theta energy: -37.213
Dist. restrs. and SS energy: 0.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 489
Temperature: 1.300000
Total energy: -485.427549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.427549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.906951 (E_RNA)
where:
Base-Base interactions energy: -364.585
where: short stacking energy: -139.535
Base-Backbone interact. energy: -0.093
local terms energy: -121.229339
where:
bonds (distance) C4'-P energy: -25.758
bonds (distance) P-C4' energy: -19.499
flat angles C4'-P-C4' energy: -21.108
flat angles P-C4'-P energy: -16.480
tors. eta vs tors. theta energy: -38.384
Dist. restrs. and SS energy: 0.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 489
Temperature: 1.350000
Total energy: -508.729572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.729572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.913201 (E_RNA)
where:
Base-Base interactions energy: -354.056
where: short stacking energy: -134.390
Base-Backbone interact. energy: -0.015
local terms energy: -154.842381
where:
bonds (distance) C4'-P energy: -25.008
bonds (distance) P-C4' energy: -31.646
flat angles C4'-P-C4' energy: -29.265
flat angles P-C4'-P energy: -22.715
tors. eta vs tors. theta energy: -46.208
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: 1, replica: 1
=====================================
Write number: 490
Temperature: 0.900000
Total energy: -573.453542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.453542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.749197 (E_RNA)
where:
Base-Base interactions energy: -406.726
where: short stacking energy: -161.020
Base-Backbone interact. energy: -0.574
local terms energy: -166.448967
where:
bonds (distance) C4'-P energy: -27.763
bonds (distance) P-C4' energy: -34.589
flat angles C4'-P-C4' energy: -34.174
flat angles P-C4'-P energy: -21.277
tors. eta vs tors. theta energy: -48.646
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 490
Temperature: 0.950000
Total energy: -555.095695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.095695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.250907 (E_RNA)
where:
Base-Base interactions energy: -401.587
where: short stacking energy: -159.715
Base-Backbone interact. energy: -0.616
local terms energy: -153.047911
where:
bonds (distance) C4'-P energy: -25.401
bonds (distance) P-C4' energy: -26.620
flat angles C4'-P-C4' energy: -29.331
flat angles P-C4'-P energy: -23.962
tors. eta vs tors. theta energy: -47.734
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: 490
Temperature: 1.000000
Total energy: -546.098020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.098020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.500828 (E_RNA)
where:
Base-Base interactions energy: -389.015
where: short stacking energy: -153.455
Base-Backbone interact. energy: -0.006
local terms energy: -157.479534
where:
bonds (distance) C4'-P energy: -27.517
bonds (distance) P-C4' energy: -22.628
flat angles C4'-P-C4' energy: -33.367
flat angles P-C4'-P energy: -24.221
tors. eta vs tors. theta energy: -49.746
Dist. restrs. and SS energy: 0.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 490
Temperature: 1.050000
Total energy: -540.027748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.027748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.523519 (E_RNA)
where:
Base-Base interactions energy: -378.982
where: short stacking energy: -145.855
Base-Backbone interact. energy: -0.042
local terms energy: -161.499211
where:
bonds (distance) C4'-P energy: -27.832
bonds (distance) P-C4' energy: -28.247
flat angles C4'-P-C4' energy: -33.237
flat angles P-C4'-P energy: -25.385
tors. eta vs tors. theta energy: -46.798
Dist. restrs. and SS energy: 0.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 490
Temperature: 1.100000
Total energy: -544.016672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.016672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.057569 (E_RNA)
where:
Base-Base interactions energy: -385.655
where: short stacking energy: -155.038
Base-Backbone interact. energy: -0.014
local terms energy: -158.389002
where:
bonds (distance) C4'-P energy: -23.187
bonds (distance) P-C4' energy: -32.278
flat angles C4'-P-C4' energy: -33.018
flat angles P-C4'-P energy: -22.914
tors. eta vs tors. theta energy: -46.992
Dist. restrs. and SS energy: 0.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 490
Temperature: 1.150000
Total energy: -521.700505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.700505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.059218 (E_RNA)
where:
Base-Base interactions energy: -378.274
where: short stacking energy: -150.070
Base-Backbone interact. energy: -0.161
local terms energy: -143.624556
where:
bonds (distance) C4'-P energy: -23.767
bonds (distance) P-C4' energy: -26.959
flat angles C4'-P-C4' energy: -28.481
flat angles P-C4'-P energy: -17.095
tors. eta vs tors. theta energy: -47.322
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 490
Temperature: 1.200000
Total energy: -520.177678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.177678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.399276 (E_RNA)
where:
Base-Base interactions energy: -379.609
where: short stacking energy: -153.220
Base-Backbone interact. energy: -0.002
local terms energy: -140.788288
where:
bonds (distance) C4'-P energy: -22.734
bonds (distance) P-C4' energy: -23.567
flat angles C4'-P-C4' energy: -25.782
flat angles P-C4'-P energy: -21.212
tors. eta vs tors. theta energy: -47.494
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 490
Temperature: 1.250000
Total energy: -474.688744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.688744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.014734 (E_RNA)
where:
Base-Base interactions energy: -342.156
where: short stacking energy: -123.241
Base-Backbone interact. energy: -0.016
local terms energy: -132.842363
where:
bonds (distance) C4'-P energy: -24.126
bonds (distance) P-C4' energy: -18.342
flat angles C4'-P-C4' energy: -29.836
flat angles P-C4'-P energy: -22.103
tors. eta vs tors. theta energy: -38.436
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 490
Temperature: 1.300000
Total energy: -492.971531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.971531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.074008 (E_RNA)
where:
Base-Base interactions energy: -364.754
where: short stacking energy: -133.328
Base-Backbone interact. energy: -0.428
local terms energy: -127.892218
where:
bonds (distance) C4'-P energy: -17.666
bonds (distance) P-C4' energy: -22.949
flat angles C4'-P-C4' energy: -27.610
flat angles P-C4'-P energy: -13.328
tors. eta vs tors. theta energy: -46.339
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 490
Temperature: 1.350000
Total energy: -484.022741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.022741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.523671 (E_RNA)
where:
Base-Base interactions energy: -355.528
where: short stacking energy: -139.381
Base-Backbone interact. energy: 0.211
local terms energy: -129.207078
where:
bonds (distance) C4'-P energy: -18.468
bonds (distance) P-C4' energy: -29.690
flat angles C4'-P-C4' energy: -23.639
flat angles P-C4'-P energy: -15.083
tors. eta vs tors. theta energy: -42.327
Dist. restrs. and SS energy: 0.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 491
Temperature: 0.900000
Total energy: -555.665782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.665782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.104944 (E_RNA)
where:
Base-Base interactions energy: -392.043
where: short stacking energy: -157.422
Base-Backbone interact. energy: -0.462
local terms energy: -163.600691
where:
bonds (distance) C4'-P energy: -29.480
bonds (distance) P-C4' energy: -30.864
flat angles C4'-P-C4' energy: -30.573
flat angles P-C4'-P energy: -23.271
tors. eta vs tors. theta energy: -49.412
Dist. restrs. and SS energy: 0.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 491
Temperature: 0.950000
Total energy: -558.113513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.113513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.224680 (E_RNA)
where:
Base-Base interactions energy: -400.396
where: short stacking energy: -155.937
Base-Backbone interact. energy: -0.159
local terms energy: -157.669771
where:
bonds (distance) C4'-P energy: -26.149
bonds (distance) P-C4' energy: -30.068
flat angles C4'-P-C4' energy: -31.172
flat angles P-C4'-P energy: -22.477
tors. eta vs tors. theta energy: -47.803
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 491
Temperature: 1.000000
Total energy: -548.338654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.338654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.453954 (E_RNA)
where:
Base-Base interactions energy: -398.055
where: short stacking energy: -154.695
Base-Backbone interact. energy: 0.608
local terms energy: -151.006800
where:
bonds (distance) C4'-P energy: -22.289
bonds (distance) P-C4' energy: -23.522
flat angles C4'-P-C4' energy: -30.343
flat angles P-C4'-P energy: -25.499
tors. eta vs tors. theta energy: -49.353
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: 491
Temperature: 1.050000
Total energy: -549.309113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.309113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.538960 (E_RNA)
where:
Base-Base interactions energy: -383.333
where: short stacking energy: -155.155
Base-Backbone interact. energy: -0.000
local terms energy: -166.205463
where:
bonds (distance) C4'-P energy: -28.083
bonds (distance) P-C4' energy: -32.693
flat angles C4'-P-C4' energy: -31.252
flat angles P-C4'-P energy: -26.208
tors. eta vs tors. theta energy: -47.969
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 491
Temperature: 1.100000
Total energy: -539.633651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.633651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.755375 (E_RNA)
where:
Base-Base interactions energy: -384.629
where: short stacking energy: -152.227
Base-Backbone interact. energy: -0.002
local terms energy: -155.424471
where:
bonds (distance) C4'-P energy: -29.604
bonds (distance) P-C4' energy: -26.217
flat angles C4'-P-C4' energy: -28.916
flat angles P-C4'-P energy: -23.394
tors. eta vs tors. theta energy: -47.293
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 491
Temperature: 1.150000
Total energy: -516.777495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.777495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.027954 (E_RNA)
where:
Base-Base interactions energy: -381.770
where: short stacking energy: -152.857
Base-Backbone interact. energy: -0.001
local terms energy: -135.256645
where:
bonds (distance) C4'-P energy: -23.892
bonds (distance) P-C4' energy: -19.154
flat angles C4'-P-C4' energy: -27.593
flat angles P-C4'-P energy: -18.587
tors. eta vs tors. theta energy: -46.030
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 491
Temperature: 1.200000
Total energy: -510.124044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.124044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.565677 (E_RNA)
where:
Base-Base interactions energy: -373.133
where: short stacking energy: -148.110
Base-Backbone interact. energy: -0.007
local terms energy: -137.425507
where:
bonds (distance) C4'-P energy: -27.248
bonds (distance) P-C4' energy: -23.311
flat angles C4'-P-C4' energy: -26.571
flat angles P-C4'-P energy: -15.174
tors. eta vs tors. theta energy: -45.121
Dist. restrs. and SS energy: 0.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 491
Temperature: 1.250000
Total energy: -508.157496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.157496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.180078 (E_RNA)
where:
Base-Base interactions energy: -359.883
where: short stacking energy: -132.106
Base-Backbone interact. energy: -0.001
local terms energy: -148.295678
where:
bonds (distance) C4'-P energy: -21.448
bonds (distance) P-C4' energy: -27.754
flat angles C4'-P-C4' energy: -30.303
flat angles P-C4'-P energy: -21.369
tors. eta vs tors. theta energy: -47.421
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: 9, replica: 10
=====================================
Write number: 491
Temperature: 1.300000
Total energy: -445.434532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.434532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.392626 (E_RNA)
where:
Base-Base interactions energy: -322.060
where: short stacking energy: -121.188
Base-Backbone interact. energy: -0.161
local terms energy: -124.171853
where:
bonds (distance) C4'-P energy: -23.185
bonds (distance) P-C4' energy: -21.669
flat angles C4'-P-C4' energy: -26.327
flat angles P-C4'-P energy: -19.012
tors. eta vs tors. theta energy: -33.978
Dist. restrs. and SS energy: 0.958 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 491
Temperature: 1.350000
Total energy: -502.868934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.868934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.009041 (E_RNA)
where:
Base-Base interactions energy: -367.900
where: short stacking energy: -139.832
Base-Backbone interact. energy: -0.023
local terms energy: -135.085762
where:
bonds (distance) C4'-P energy: -17.118
bonds (distance) P-C4' energy: -25.921
flat angles C4'-P-C4' energy: -30.591
flat angles P-C4'-P energy: -17.246
tors. eta vs tors. theta energy: -44.210
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: 1, replica: 1
=====================================
Write number: 492
Temperature: 0.900000
Total energy: -564.947728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.947728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.205806 (E_RNA)
where:
Base-Base interactions energy: -402.110
where: short stacking energy: -157.415
Base-Backbone interact. energy: -0.000
local terms energy: -163.095767
where:
bonds (distance) C4'-P energy: -28.465
bonds (distance) P-C4' energy: -33.705
flat angles C4'-P-C4' energy: -31.334
flat angles P-C4'-P energy: -21.314
tors. eta vs tors. theta energy: -48.277
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 492
Temperature: 0.950000
Total energy: -560.439947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.439947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.862186 (E_RNA)
where:
Base-Base interactions energy: -398.602
where: short stacking energy: -159.571
Base-Backbone interact. energy: -0.006
local terms energy: -162.328893
where:
bonds (distance) C4'-P energy: -28.963
bonds (distance) P-C4' energy: -28.506
flat angles C4'-P-C4' energy: -31.465
flat angles P-C4'-P energy: -22.259
tors. eta vs tors. theta energy: -51.137
Dist. restrs. and SS energy: 0.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 492
Temperature: 1.000000
Total energy: -552.948814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.948814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.397051 (E_RNA)
where:
Base-Base interactions energy: -395.826
where: short stacking energy: -156.269
Base-Backbone interact. energy: 0.514
local terms energy: -158.285371
where:
bonds (distance) C4'-P energy: -27.475
bonds (distance) P-C4' energy: -30.918
flat angles C4'-P-C4' energy: -26.987
flat angles P-C4'-P energy: -26.225
tors. eta vs tors. theta energy: -46.680
Dist. restrs. and SS energy: 0.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 492
Temperature: 1.050000
Total energy: -544.305101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.305101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.413555 (E_RNA)
where:
Base-Base interactions energy: -389.979
where: short stacking energy: -151.755
Base-Backbone interact. energy: -0.000
local terms energy: -154.662282
where:
bonds (distance) C4'-P energy: -31.724
bonds (distance) P-C4' energy: -17.885
flat angles C4'-P-C4' energy: -36.315
flat angles P-C4'-P energy: -22.192
tors. eta vs tors. theta energy: -46.546
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 492
Temperature: 1.100000
Total energy: -530.436445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.436445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.586577 (E_RNA)
where:
Base-Base interactions energy: -386.303
where: short stacking energy: -147.762
Base-Backbone interact. energy: -0.005
local terms energy: -144.278921
where:
bonds (distance) C4'-P energy: -19.430
bonds (distance) P-C4' energy: -27.484
flat angles C4'-P-C4' energy: -27.377
flat angles P-C4'-P energy: -21.789
tors. eta vs tors. theta energy: -48.199
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 492
Temperature: 1.150000
Total energy: -522.075605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.075605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.529595 (E_RNA)
where:
Base-Base interactions energy: -373.121
where: short stacking energy: -145.623
Base-Backbone interact. energy: -0.020
local terms energy: -149.388092
where:
bonds (distance) C4'-P energy: -17.698
bonds (distance) P-C4' energy: -29.300
flat angles C4'-P-C4' energy: -31.321
flat angles P-C4'-P energy: -23.039
tors. eta vs tors. theta energy: -48.030
Dist. restrs. and SS energy: 0.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 492
Temperature: 1.200000
Total energy: -506.688476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.688476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.965207 (E_RNA)
where:
Base-Base interactions energy: -372.750
where: short stacking energy: -148.523
Base-Backbone interact. energy: -0.066
local terms energy: -135.558713
where:
bonds (distance) C4'-P energy: -18.923
bonds (distance) P-C4' energy: -21.261
flat angles C4'-P-C4' energy: -30.365
flat angles P-C4'-P energy: -19.124
tors. eta vs tors. theta energy: -45.886
Dist. restrs. and SS energy: 1.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 492
Temperature: 1.250000
Total energy: -511.131135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.131135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.358179 (E_RNA)
where:
Base-Base interactions energy: -385.142
where: short stacking energy: -151.201
Base-Backbone interact. energy: -0.001
local terms energy: -126.214947
where:
bonds (distance) C4'-P energy: -8.777
bonds (distance) P-C4' energy: -22.933
flat angles C4'-P-C4' energy: -25.023
flat angles P-C4'-P energy: -21.028
tors. eta vs tors. theta energy: -48.454
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: 9, replica: 3
=====================================
Write number: 492
Temperature: 1.300000
Total energy: -494.838369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.838369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.267243 (E_RNA)
where:
Base-Base interactions energy: -356.613
where: short stacking energy: -134.350
Base-Backbone interact. energy: -0.002
local terms energy: -138.652300
where:
bonds (distance) C4'-P energy: -22.757
bonds (distance) P-C4' energy: -27.915
flat angles C4'-P-C4' energy: -22.320
flat angles P-C4'-P energy: -21.822
tors. eta vs tors. theta energy: -43.839
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 492
Temperature: 1.350000
Total energy: -438.361022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.361022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.312315 (E_RNA)
where:
Base-Base interactions energy: -313.266
where: short stacking energy: -111.291
Base-Backbone interact. energy: -0.022
local terms energy: -126.023747
where:
bonds (distance) C4'-P energy: -26.832
bonds (distance) P-C4' energy: -22.686
flat angles C4'-P-C4' energy: -24.708
flat angles P-C4'-P energy: -16.953
tors. eta vs tors. theta energy: -34.846
Dist. restrs. and SS energy: 0.951 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 493
Temperature: 0.900000
Total energy: -563.784855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.784855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.142233 (E_RNA)
where:
Base-Base interactions energy: -402.583
where: short stacking energy: -160.357
Base-Backbone interact. energy: -0.002
local terms energy: -161.557904
where:
bonds (distance) C4'-P energy: -30.478
bonds (distance) P-C4' energy: -23.870
flat angles C4'-P-C4' energy: -31.564
flat angles P-C4'-P energy: -25.840
tors. eta vs tors. theta energy: -49.806
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 493
Temperature: 0.950000
Total energy: -558.174161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.174161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.476553 (E_RNA)
where:
Base-Base interactions energy: -400.562
where: short stacking energy: -162.742
Base-Backbone interact. energy: -0.024
local terms energy: -157.889867
where:
bonds (distance) C4'-P energy: -28.326
bonds (distance) P-C4' energy: -27.045
flat angles C4'-P-C4' energy: -32.323
flat angles P-C4'-P energy: -20.581
tors. eta vs tors. theta energy: -49.614
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 493
Temperature: 1.000000
Total energy: -547.270476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.270476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.556665 (E_RNA)
where:
Base-Base interactions energy: -394.191
where: short stacking energy: -155.852
Base-Backbone interact. energy: -0.111
local terms energy: -153.254772
where:
bonds (distance) C4'-P energy: -23.877
bonds (distance) P-C4' energy: -29.656
flat angles C4'-P-C4' energy: -28.062
flat angles P-C4'-P energy: -21.560
tors. eta vs tors. theta energy: -50.099
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 493
Temperature: 1.050000
Total energy: -551.770126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.770126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.238658 (E_RNA)
where:
Base-Base interactions energy: -392.422
where: short stacking energy: -152.825
Base-Backbone interact. energy: -0.007
local terms energy: -159.809256
where:
bonds (distance) C4'-P energy: -27.080
bonds (distance) P-C4' energy: -32.226
flat angles C4'-P-C4' energy: -29.229
flat angles P-C4'-P energy: -23.036
tors. eta vs tors. theta energy: -48.237
Dist. restrs. and SS energy: 0.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 493
Temperature: 1.100000
Total energy: -524.554191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.554191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.944295 (E_RNA)
where:
Base-Base interactions energy: -369.084
where: short stacking energy: -144.899
Base-Backbone interact. energy: -0.004
local terms energy: -155.856219
where:
bonds (distance) C4'-P energy: -27.921
bonds (distance) P-C4' energy: -24.786
flat angles C4'-P-C4' energy: -30.241
flat angles P-C4'-P energy: -25.287
tors. eta vs tors. theta energy: -47.621
Dist. restrs. and SS energy: 0.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 493
Temperature: 1.150000
Total energy: -528.164392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.164392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.453277 (E_RNA)
where:
Base-Base interactions energy: -380.793
where: short stacking energy: -149.877
Base-Backbone interact. energy: -0.002
local terms energy: -147.658852
where:
bonds (distance) C4'-P energy: -26.226
bonds (distance) P-C4' energy: -24.765
flat angles C4'-P-C4' energy: -30.717
flat angles P-C4'-P energy: -21.016
tors. eta vs tors. theta energy: -44.935
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 493
Temperature: 1.200000
Total energy: -514.022118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.022118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.339206 (E_RNA)
where:
Base-Base interactions energy: -387.172
where: short stacking energy: -152.483
Base-Backbone interact. energy: -0.010
local terms energy: -128.405259
where:
bonds (distance) C4'-P energy: -10.679
bonds (distance) P-C4' energy: -24.240
flat angles C4'-P-C4' energy: -27.665
flat angles P-C4'-P energy: -19.437
tors. eta vs tors. theta energy: -46.384
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.248 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 493
Temperature: 1.250000
Total energy: -518.770984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.770984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.141654 (E_RNA)
where:
Base-Base interactions energy: -381.763
where: short stacking energy: -145.976
Base-Backbone interact. energy: -0.014
local terms energy: -137.364714
where:
bonds (distance) C4'-P energy: -22.890
bonds (distance) P-C4' energy: -19.529
flat angles C4'-P-C4' energy: -30.157
flat angles P-C4'-P energy: -19.244
tors. eta vs tors. theta energy: -45.544
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 493
Temperature: 1.300000
Total energy: -490.661824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.661824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.843009 (E_RNA)
where:
Base-Base interactions energy: -352.091
where: short stacking energy: -129.812
Base-Backbone interact. energy: -0.001
local terms energy: -138.750475
where:
bonds (distance) C4'-P energy: -17.355
bonds (distance) P-C4' energy: -29.498
flat angles C4'-P-C4' energy: -28.105
flat angles P-C4'-P energy: -21.913
tors. eta vs tors. theta energy: -41.879
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: 10, replica: 10
=====================================
Write number: 493
Temperature: 1.350000
Total energy: -443.264405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.264405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.025428 (E_RNA)
where:
Base-Base interactions energy: -308.868
where: short stacking energy: -120.683
Base-Backbone interact. energy: 1.603
local terms energy: -137.760849
where:
bonds (distance) C4'-P energy: -27.912
bonds (distance) P-C4' energy: -25.358
flat angles C4'-P-C4' energy: -30.622
flat angles P-C4'-P energy: -18.094
tors. eta vs tors. theta energy: -35.775
Dist. restrs. and SS energy: 1.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 494
Temperature: 0.900000
Total energy: -562.490507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.490507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.664534 (E_RNA)
where:
Base-Base interactions energy: -393.503
where: short stacking energy: -158.119
Base-Backbone interact. energy: -0.021
local terms energy: -169.141492
where:
bonds (distance) C4'-P energy: -31.128
bonds (distance) P-C4' energy: -30.755
flat angles C4'-P-C4' energy: -35.498
flat angles P-C4'-P energy: -23.861
tors. eta vs tors. theta energy: -47.899
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 494
Temperature: 0.950000
Total energy: -559.854030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.854030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.104620 (E_RNA)
where:
Base-Base interactions energy: -394.780
where: short stacking energy: -153.206
Base-Backbone interact. energy: -0.002
local terms energy: -165.322666
where:
bonds (distance) C4'-P energy: -29.575
bonds (distance) P-C4' energy: -32.459
flat angles C4'-P-C4' energy: -31.736
flat angles P-C4'-P energy: -23.074
tors. eta vs tors. theta energy: -48.480
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 494
Temperature: 1.000000
Total energy: -546.818219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.818219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.915213 (E_RNA)
where:
Base-Base interactions energy: -405.343
where: short stacking energy: -155.881
Base-Backbone interact. energy: -0.001
local terms energy: -141.893045
where:
bonds (distance) C4'-P energy: -21.177
bonds (distance) P-C4' energy: -22.578
flat angles C4'-P-C4' energy: -29.473
flat angles P-C4'-P energy: -22.427
tors. eta vs tors. theta energy: -46.238
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 494
Temperature: 1.050000
Total energy: -536.678931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.678931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.954145 (E_RNA)
where:
Base-Base interactions energy: -377.538
where: short stacking energy: -148.857
Base-Backbone interact. energy: 3.166
local terms energy: -162.582307
where:
bonds (distance) C4'-P energy: -30.570
bonds (distance) P-C4' energy: -27.086
flat angles C4'-P-C4' energy: -32.165
flat angles P-C4'-P energy: -23.795
tors. eta vs tors. theta energy: -48.966
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 494
Temperature: 1.100000
Total energy: -535.475452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.475452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.649188 (E_RNA)
where:
Base-Base interactions energy: -386.974
where: short stacking energy: -153.710
Base-Backbone interact. energy: -0.077
local terms energy: -148.597649
where:
bonds (distance) C4'-P energy: -24.999
bonds (distance) P-C4' energy: -28.106
flat angles C4'-P-C4' energy: -29.578
flat angles P-C4'-P energy: -18.787
tors. eta vs tors. theta energy: -47.128
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 494
Temperature: 1.150000
Total energy: -516.062405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.062405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.687389 (E_RNA)
where:
Base-Base interactions energy: -369.583
where: short stacking energy: -148.983
Base-Backbone interact. energy: -0.026
local terms energy: -147.078280
where:
bonds (distance) C4'-P energy: -22.591
bonds (distance) P-C4' energy: -30.324
flat angles C4'-P-C4' energy: -30.801
flat angles P-C4'-P energy: -19.312
tors. eta vs tors. theta energy: -44.050
Dist. restrs. and SS energy: 0.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 494
Temperature: 1.200000
Total energy: -521.129326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.129326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.196297 (E_RNA)
where:
Base-Base interactions energy: -371.903
where: short stacking energy: -142.566
Base-Backbone interact. energy: -0.002
local terms energy: -150.807265
where:
bonds (distance) C4'-P energy: -23.257
bonds (distance) P-C4' energy: -29.147
flat angles C4'-P-C4' energy: -27.628
flat angles P-C4'-P energy: -24.427
tors. eta vs tors. theta energy: -46.349
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.516 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 494
Temperature: 1.250000
Total energy: -510.954200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.954200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.305747 (E_RNA)
where:
Base-Base interactions energy: -370.919
where: short stacking energy: -142.542
Base-Backbone interact. energy: -0.305
local terms energy: -140.081817
where:
bonds (distance) C4'-P energy: -22.893
bonds (distance) P-C4' energy: -25.078
flat angles C4'-P-C4' energy: -27.838
flat angles P-C4'-P energy: -20.089
tors. eta vs tors. theta energy: -44.184
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 494
Temperature: 1.300000
Total energy: -491.535067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.535067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.627830 (E_RNA)
where:
Base-Base interactions energy: -356.888
where: short stacking energy: -133.851
Base-Backbone interact. energy: -0.074
local terms energy: -135.355194
where:
bonds (distance) C4'-P energy: -21.152
bonds (distance) P-C4' energy: -26.704
flat angles C4'-P-C4' energy: -29.171
flat angles P-C4'-P energy: -19.238
tors. eta vs tors. theta energy: -39.091
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.690 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 494
Temperature: 1.350000
Total energy: -461.915728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.915728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.583092 (E_RNA)
where:
Base-Base interactions energy: -340.237
where: short stacking energy: -126.520
Base-Backbone interact. energy: -0.201
local terms energy: -122.144944
where:
bonds (distance) C4'-P energy: -16.895
bonds (distance) P-C4' energy: -23.903
flat angles C4'-P-C4' energy: -24.383
flat angles P-C4'-P energy: -18.173
tors. eta vs tors. theta energy: -38.792
Dist. restrs. and SS energy: 0.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 495
Temperature: 0.900000
Total energy: -565.715944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.715944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.920191 (E_RNA)
where:
Base-Base interactions energy: -404.125
where: short stacking energy: -157.555
Base-Backbone interact. energy: -0.001
local terms energy: -161.795065
where:
bonds (distance) C4'-P energy: -29.318
bonds (distance) P-C4' energy: -28.461
flat angles C4'-P-C4' energy: -33.047
flat angles P-C4'-P energy: -22.303
tors. eta vs tors. theta energy: -48.665
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 495
Temperature: 0.950000
Total energy: -554.538035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.538035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.573662 (E_RNA)
where:
Base-Base interactions energy: -397.211
where: short stacking energy: -154.218
Base-Backbone interact. energy: -0.001
local terms energy: -157.362175
where:
bonds (distance) C4'-P energy: -23.902
bonds (distance) P-C4' energy: -29.403
flat angles C4'-P-C4' energy: -32.296
flat angles P-C4'-P energy: -22.411
tors. eta vs tors. theta energy: -49.350
Dist. restrs. and SS energy: 0.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 495
Temperature: 1.000000
Total energy: -551.227179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.227179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.435836 (E_RNA)
where:
Base-Base interactions energy: -392.424
where: short stacking energy: -152.119
Base-Backbone interact. energy: -0.000
local terms energy: -159.011832
where:
bonds (distance) C4'-P energy: -28.145
bonds (distance) P-C4' energy: -27.338
flat angles C4'-P-C4' energy: -33.528
flat angles P-C4'-P energy: -23.333
tors. eta vs tors. theta energy: -46.669
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: 495
Temperature: 1.050000
Total energy: -539.606684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.606684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.806352 (E_RNA)
where:
Base-Base interactions energy: -391.205
where: short stacking energy: -154.572
Base-Backbone interact. energy: -0.001
local terms energy: -148.600001
where:
bonds (distance) C4'-P energy: -22.239
bonds (distance) P-C4' energy: -23.020
flat angles C4'-P-C4' energy: -31.977
flat angles P-C4'-P energy: -22.849
tors. eta vs tors. theta energy: -48.515
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 495
Temperature: 1.100000
Total energy: -532.590977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.590977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.777521 (E_RNA)
where:
Base-Base interactions energy: -378.745
where: short stacking energy: -149.147
Base-Backbone interact. energy: -0.012
local terms energy: -154.019928
where:
bonds (distance) C4'-P energy: -28.598
bonds (distance) P-C4' energy: -24.192
flat angles C4'-P-C4' energy: -32.538
flat angles P-C4'-P energy: -22.771
tors. eta vs tors. theta energy: -45.921
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 495
Temperature: 1.150000
Total energy: -524.617055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.617055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.872052 (E_RNA)
where:
Base-Base interactions energy: -385.721
where: short stacking energy: -146.380
Base-Backbone interact. energy: -0.001
local terms energy: -140.076978
where:
bonds (distance) C4'-P energy: -18.742
bonds (distance) P-C4' energy: -25.374
flat angles C4'-P-C4' energy: -30.945
flat angles P-C4'-P energy: -18.823
tors. eta vs tors. theta energy: -46.192
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.927 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 495
Temperature: 1.200000
Total energy: -530.263158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.263158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.377319 (E_RNA)
where:
Base-Base interactions energy: -382.602
where: short stacking energy: -147.719
Base-Backbone interact. energy: -0.325
local terms energy: -147.450219
where:
bonds (distance) C4'-P energy: -22.863
bonds (distance) P-C4' energy: -24.987
flat angles C4'-P-C4' energy: -29.133
flat angles P-C4'-P energy: -22.692
tors. eta vs tors. theta energy: -47.775
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 495
Temperature: 1.250000
Total energy: -498.949178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.949178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.432496 (E_RNA)
where:
Base-Base interactions energy: -376.869
where: short stacking energy: -149.883
Base-Backbone interact. energy: -0.008
local terms energy: -122.555589
where:
bonds (distance) C4'-P energy: -25.441
bonds (distance) P-C4' energy: -15.393
flat angles C4'-P-C4' energy: -22.382
flat angles P-C4'-P energy: -13.345
tors. eta vs tors. theta energy: -45.994
Dist. restrs. and SS energy: 0.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 495
Temperature: 1.300000
Total energy: -502.120854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.120854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.266285 (E_RNA)
where:
Base-Base interactions energy: -369.331
where: short stacking energy: -139.757
Base-Backbone interact. energy: -0.164
local terms energy: -132.770887
where:
bonds (distance) C4'-P energy: -19.950
bonds (distance) P-C4' energy: -22.566
flat angles C4'-P-C4' energy: -24.331
flat angles P-C4'-P energy: -18.657
tors. eta vs tors. theta energy: -47.268
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: 10, replica: 10
=====================================
Write number: 495
Temperature: 1.350000
Total energy: -435.447827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.447827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.138055 (E_RNA)
where:
Base-Base interactions energy: -314.137
where: short stacking energy: -112.719
Base-Backbone interact. energy: 1.397
local terms energy: -124.398078
where:
bonds (distance) C4'-P energy: -22.625
bonds (distance) P-C4' energy: -26.913
flat angles C4'-P-C4' energy: -26.203
flat angles P-C4'-P energy: -15.884
tors. eta vs tors. theta energy: -32.772
Dist. restrs. and SS energy: 1.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 496
Temperature: 0.900000
Total energy: -566.534696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.534696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.678003 (E_RNA)
where:
Base-Base interactions energy: -402.649
where: short stacking energy: -160.834
Base-Backbone interact. energy: -0.004
local terms energy: -164.025402
where:
bonds (distance) C4'-P energy: -27.543
bonds (distance) P-C4' energy: -27.658
flat angles C4'-P-C4' energy: -35.038
flat angles P-C4'-P energy: -25.551
tors. eta vs tors. theta energy: -48.235
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: 6
=====================================
Write number: 496
Temperature: 0.950000
Total energy: -554.908678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.908678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.997191 (E_RNA)
where:
Base-Base interactions energy: -394.952
where: short stacking energy: -157.861
Base-Backbone interact. energy: -0.291
local terms energy: -159.754860
where:
bonds (distance) C4'-P energy: -22.382
bonds (distance) P-C4' energy: -29.701
flat angles C4'-P-C4' energy: -34.597
flat angles P-C4'-P energy: -25.393
tors. eta vs tors. theta energy: -47.682
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: 1
=====================================
Write number: 496
Temperature: 1.000000
Total energy: -545.991438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.991438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.116654 (E_RNA)
where:
Base-Base interactions energy: -384.068
where: short stacking energy: -157.808
Base-Backbone interact. energy: -0.004
local terms energy: -162.044695
where:
bonds (distance) C4'-P energy: -27.303
bonds (distance) P-C4' energy: -27.219
flat angles C4'-P-C4' energy: -31.344
flat angles P-C4'-P energy: -26.492
tors. eta vs tors. theta energy: -49.687
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 496
Temperature: 1.050000
Total energy: -540.912785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.912785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.410759 (E_RNA)
where:
Base-Base interactions energy: -394.066
where: short stacking energy: -151.411
Base-Backbone interact. energy: -0.010
local terms energy: -147.333963
where:
bonds (distance) C4'-P energy: -24.819
bonds (distance) P-C4' energy: -26.410
flat angles C4'-P-C4' energy: -29.574
flat angles P-C4'-P energy: -18.511
tors. eta vs tors. theta energy: -48.019
Dist. restrs. and SS energy: 0.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 496
Temperature: 1.100000
Total energy: -528.646593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.646593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.088011 (E_RNA)
where:
Base-Base interactions energy: -385.228
where: short stacking energy: -151.729
Base-Backbone interact. energy: -0.421
local terms energy: -143.439489
where:
bonds (distance) C4'-P energy: -20.339
bonds (distance) P-C4' energy: -24.292
flat angles C4'-P-C4' energy: -25.769
flat angles P-C4'-P energy: -24.970
tors. eta vs tors. theta energy: -48.069
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 496
Temperature: 1.150000
Total energy: -531.314746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.314746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.491833 (E_RNA)
where:
Base-Base interactions energy: -384.299
where: short stacking energy: -150.121
Base-Backbone interact. energy: -0.003
local terms energy: -147.189883
where:
bonds (distance) C4'-P energy: -21.064
bonds (distance) P-C4' energy: -28.490
flat angles C4'-P-C4' energy: -27.491
flat angles P-C4'-P energy: -20.947
tors. eta vs tors. theta energy: -49.198
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 496
Temperature: 1.200000
Total energy: -531.858469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.858469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.127175 (E_RNA)
where:
Base-Base interactions energy: -379.809
where: short stacking energy: -148.497
Base-Backbone interact. energy: -0.329
local terms energy: -151.988960
where:
bonds (distance) C4'-P energy: -25.784
bonds (distance) P-C4' energy: -24.897
flat angles C4'-P-C4' energy: -30.307
flat angles P-C4'-P energy: -21.597
tors. eta vs tors. theta energy: -49.403
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: 8, replica: 8
=====================================
Write number: 496
Temperature: 1.250000
Total energy: -493.342347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.342347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.833287 (E_RNA)
where:
Base-Base interactions energy: -360.733
where: short stacking energy: -138.267
Base-Backbone interact. energy: -0.042
local terms energy: -133.057867
where:
bonds (distance) C4'-P energy: -21.333
bonds (distance) P-C4' energy: -24.101
flat angles C4'-P-C4' energy: -26.019
flat angles P-C4'-P energy: -20.521
tors. eta vs tors. theta energy: -41.084
Dist. restrs. and SS energy: 0.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 496
Temperature: 1.300000
Total energy: -443.388127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.388127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.146769 (E_RNA)
where:
Base-Base interactions energy: -326.898
where: short stacking energy: -121.560
Base-Backbone interact. energy: 0.164
local terms energy: -118.413212
where:
bonds (distance) C4'-P energy: -20.264
bonds (distance) P-C4' energy: -20.463
flat angles C4'-P-C4' energy: -26.772
flat angles P-C4'-P energy: -17.986
tors. eta vs tors. theta energy: -32.928
Dist. restrs. and SS energy: 1.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 496
Temperature: 1.350000
Total energy: -474.632368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.632368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.260702 (E_RNA)
where:
Base-Base interactions energy: -339.743
where: short stacking energy: -127.062
Base-Backbone interact. energy: 1.030
local terms energy: -136.547326
where:
bonds (distance) C4'-P energy: -20.605
bonds (distance) P-C4' energy: -28.258
flat angles C4'-P-C4' energy: -26.986
flat angles P-C4'-P energy: -18.517
tors. eta vs tors. theta energy: -42.182
Dist. restrs. and SS energy: 0.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 497
Temperature: 0.900000
Total energy: -571.904224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.904224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.212458 (E_RNA)
where:
Base-Base interactions energy: -403.849
where: short stacking energy: -158.465
Base-Backbone interact. energy: -0.332
local terms energy: -168.032185
where:
bonds (distance) C4'-P energy: -32.147
bonds (distance) P-C4' energy: -30.008
flat angles C4'-P-C4' energy: -32.269
flat angles P-C4'-P energy: -24.633
tors. eta vs tors. theta energy: -48.975
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 497
Temperature: 0.950000
Total energy: -560.732328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.732328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.955403 (E_RNA)
where:
Base-Base interactions energy: -397.138
where: short stacking energy: -158.143
Base-Backbone interact. energy: -0.001
local terms energy: -163.816457
where:
bonds (distance) C4'-P energy: -27.226
bonds (distance) P-C4' energy: -28.918
flat angles C4'-P-C4' energy: -32.613
flat angles P-C4'-P energy: -24.882
tors. eta vs tors. theta energy: -50.178
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 497
Temperature: 1.000000
Total energy: -552.203087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.203087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.457524 (E_RNA)
where:
Base-Base interactions energy: -398.933
where: short stacking energy: -158.249
Base-Backbone interact. energy: -0.397
local terms energy: -153.128150
where:
bonds (distance) C4'-P energy: -22.294
bonds (distance) P-C4' energy: -29.977
flat angles C4'-P-C4' energy: -31.239
flat angles P-C4'-P energy: -19.069
tors. eta vs tors. theta energy: -50.549
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 497
Temperature: 1.050000
Total energy: -538.098134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.098134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.394563 (E_RNA)
where:
Base-Base interactions energy: -389.738
where: short stacking energy: -154.518
Base-Backbone interact. energy: -0.009
local terms energy: -148.647157
where:
bonds (distance) C4'-P energy: -25.085
bonds (distance) P-C4' energy: -24.946
flat angles C4'-P-C4' energy: -30.910
flat angles P-C4'-P energy: -17.749
tors. eta vs tors. theta energy: -49.958
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 497
Temperature: 1.100000
Total energy: -541.247491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.247491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.540492 (E_RNA)
where:
Base-Base interactions energy: -393.763
where: short stacking energy: -158.265
Base-Backbone interact. energy: 1.071
local terms energy: -148.848651
where:
bonds (distance) C4'-P energy: -16.462
bonds (distance) P-C4' energy: -30.393
flat angles C4'-P-C4' energy: -32.900
flat angles P-C4'-P energy: -20.715
tors. eta vs tors. theta energy: -48.379
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 497
Temperature: 1.150000
Total energy: -526.216528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.216528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.921572 (E_RNA)
where:
Base-Base interactions energy: -384.688
where: short stacking energy: -148.535
Base-Backbone interact. energy: -0.219
local terms energy: -142.014357
where:
bonds (distance) C4'-P energy: -13.589
bonds (distance) P-C4' energy: -23.738
flat angles C4'-P-C4' energy: -28.289
flat angles P-C4'-P energy: -26.080
tors. eta vs tors. theta energy: -50.318
Dist. restrs. and SS energy: 0.705 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 497
Temperature: 1.200000
Total energy: -518.229936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.229936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.086386 (E_RNA)
where:
Base-Base interactions energy: -369.744
where: short stacking energy: -141.215
Base-Backbone interact. energy: -0.034
local terms energy: -149.308331
where:
bonds (distance) C4'-P energy: -20.085
bonds (distance) P-C4' energy: -24.559
flat angles C4'-P-C4' energy: -33.926
flat angles P-C4'-P energy: -25.770
tors. eta vs tors. theta energy: -44.969
Dist. restrs. and SS energy: 0.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 497
Temperature: 1.250000
Total energy: -519.715123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.715123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.853769 (E_RNA)
where:
Base-Base interactions energy: -371.867
where: short stacking energy: -143.500
Base-Backbone interact. energy: -0.010
local terms energy: -147.976715
where:
bonds (distance) C4'-P energy: -24.362
bonds (distance) P-C4' energy: -24.553
flat angles C4'-P-C4' energy: -30.840
flat angles P-C4'-P energy: -22.313
tors. eta vs tors. theta energy: -45.909
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 497
Temperature: 1.300000
Total energy: -432.441773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.441773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.442628 (E_RNA)
where:
Base-Base interactions energy: -317.153
where: short stacking energy: -113.506
Base-Backbone interact. energy: 0.162
local terms energy: -116.566989
where:
bonds (distance) C4'-P energy: -23.979
bonds (distance) P-C4' energy: -16.781
flat angles C4'-P-C4' energy: -21.427
flat angles P-C4'-P energy: -21.043
tors. eta vs tors. theta energy: -33.337
Dist. restrs. and SS energy: 1.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 497
Temperature: 1.350000
Total energy: -481.169392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.169392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.937282 (E_RNA)
where:
Base-Base interactions energy: -346.677
where: short stacking energy: -134.523
Base-Backbone interact. energy: -0.016
local terms energy: -135.244417
where:
bonds (distance) C4'-P energy: -27.150
bonds (distance) P-C4' energy: -23.598
flat angles C4'-P-C4' energy: -25.239
flat angles P-C4'-P energy: -17.070
tors. eta vs tors. theta energy: -42.187
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: 1, replica: 4
=====================================
Write number: 498
Temperature: 0.900000
Total energy: -577.359090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.359090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.643310 (E_RNA)
where:
Base-Base interactions energy: -401.245
where: short stacking energy: -158.580
Base-Backbone interact. energy: -0.005
local terms energy: -176.392988
where:
bonds (distance) C4'-P energy: -32.665
bonds (distance) P-C4' energy: -34.062
flat angles C4'-P-C4' energy: -31.678
flat angles P-C4'-P energy: -27.658
tors. eta vs tors. theta energy: -50.331
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 498
Temperature: 0.950000
Total energy: -565.583237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.583237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.726319 (E_RNA)
where:
Base-Base interactions energy: -404.172
where: short stacking energy: -159.465
Base-Backbone interact. energy: -0.001
local terms energy: -161.553435
where:
bonds (distance) C4'-P energy: -30.075
bonds (distance) P-C4' energy: -26.627
flat angles C4'-P-C4' energy: -31.393
flat angles P-C4'-P energy: -24.290
tors. eta vs tors. theta energy: -49.168
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 498
Temperature: 1.000000
Total energy: -550.781005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.781005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.008447 (E_RNA)
where:
Base-Base interactions energy: -396.685
where: short stacking energy: -157.980
Base-Backbone interact. energy: -0.001
local terms energy: -154.323292
where:
bonds (distance) C4'-P energy: -24.097
bonds (distance) P-C4' energy: -23.951
flat angles C4'-P-C4' energy: -30.759
flat angles P-C4'-P energy: -26.505
tors. eta vs tors. theta energy: -49.011
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 498
Temperature: 1.050000
Total energy: -545.738684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.738684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.237625 (E_RNA)
where:
Base-Base interactions energy: -382.981
where: short stacking energy: -149.866
Base-Backbone interact. energy: -0.241
local terms energy: -163.016326
where:
bonds (distance) C4'-P energy: -26.078
bonds (distance) P-C4' energy: -30.272
flat angles C4'-P-C4' energy: -33.752
flat angles P-C4'-P energy: -25.677
tors. eta vs tors. theta energy: -47.238
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: 7
=====================================
Write number: 498
Temperature: 1.100000
Total energy: -533.316972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.316972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.533361 (E_RNA)
where:
Base-Base interactions energy: -384.639
where: short stacking energy: -150.930
Base-Backbone interact. energy: -0.139
local terms energy: -148.755346
where:
bonds (distance) C4'-P energy: -25.495
bonds (distance) P-C4' energy: -22.802
flat angles C4'-P-C4' energy: -31.017
flat angles P-C4'-P energy: -22.341
tors. eta vs tors. theta energy: -47.101
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 498
Temperature: 1.150000
Total energy: -526.112459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.112459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.655801 (E_RNA)
where:
Base-Base interactions energy: -380.076
where: short stacking energy: -145.878
Base-Backbone interact. energy: -0.269
local terms energy: -146.310184
where:
bonds (distance) C4'-P energy: -25.942
bonds (distance) P-C4' energy: -24.256
flat angles C4'-P-C4' energy: -29.896
flat angles P-C4'-P energy: -18.101
tors. eta vs tors. theta energy: -48.116
Dist. restrs. and SS energy: 0.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 498
Temperature: 1.200000
Total energy: -504.510852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.510852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.115743 (E_RNA)
where:
Base-Base interactions energy: -364.212
where: short stacking energy: -143.918
Base-Backbone interact. energy: 0.042
local terms energy: -140.945383
where:
bonds (distance) C4'-P energy: -23.164
bonds (distance) P-C4' energy: -22.311
flat angles C4'-P-C4' energy: -29.259
flat angles P-C4'-P energy: -19.747
tors. eta vs tors. theta energy: -46.465
Dist. restrs. and SS energy: 0.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 498
Temperature: 1.250000
Total energy: -512.166942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.166942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.284899 (E_RNA)
where:
Base-Base interactions energy: -376.019
where: short stacking energy: -144.450
Base-Backbone interact. energy: -0.003
local terms energy: -136.262780
where:
bonds (distance) C4'-P energy: -21.947
bonds (distance) P-C4' energy: -21.361
flat angles C4'-P-C4' energy: -30.587
flat angles P-C4'-P energy: -17.509
tors. eta vs tors. theta energy: -44.859
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 498
Temperature: 1.300000
Total energy: -495.855147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.855147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.037240 (E_RNA)
where:
Base-Base interactions energy: -365.890
where: short stacking energy: -143.776
Base-Backbone interact. energy: -0.101
local terms energy: -131.046387
where:
bonds (distance) C4'-P energy: -17.075
bonds (distance) P-C4' energy: -18.704
flat angles C4'-P-C4' energy: -29.937
flat angles P-C4'-P energy: -22.106
tors. eta vs tors. theta energy: -43.224
Dist. restrs. and SS energy: 1.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 498
Temperature: 1.350000
Total energy: -423.707650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.707650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.951166 (E_RNA)
where:
Base-Base interactions energy: -328.621
where: short stacking energy: -115.104
Base-Backbone interact. energy: 0.869
local terms energy: -98.199255
where:
bonds (distance) C4'-P energy: -19.253
bonds (distance) P-C4' energy: -14.667
flat angles C4'-P-C4' energy: -25.786
flat angles P-C4'-P energy: -12.592
tors. eta vs tors. theta energy: -25.902
Dist. restrs. and SS energy: 2.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 499
Temperature: 0.900000
Total energy: -561.514626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.514626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.787216 (E_RNA)
where:
Base-Base interactions energy: -398.853
where: short stacking energy: -156.371
Base-Backbone interact. energy: -0.001
local terms energy: -162.932638
where:
bonds (distance) C4'-P energy: -33.081
bonds (distance) P-C4' energy: -29.109
flat angles C4'-P-C4' energy: -26.788
flat angles P-C4'-P energy: -24.891
tors. eta vs tors. theta energy: -49.065
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 499
Temperature: 0.950000
Total energy: -558.363513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.363513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.497907 (E_RNA)
where:
Base-Base interactions energy: -399.853
where: short stacking energy: -154.282
Base-Backbone interact. energy: -0.002
local terms energy: -158.643018
where:
bonds (distance) C4'-P energy: -30.064
bonds (distance) P-C4' energy: -30.159
flat angles C4'-P-C4' energy: -28.320
flat angles P-C4'-P energy: -22.015
tors. eta vs tors. theta energy: -48.085
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 499
Temperature: 1.000000
Total energy: -558.559363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.559363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.124906 (E_RNA)
where:
Base-Base interactions energy: -397.355
where: short stacking energy: -162.355
Base-Backbone interact. energy: -0.005
local terms energy: -161.765803
where:
bonds (distance) C4'-P energy: -29.981
bonds (distance) P-C4' energy: -28.511
flat angles C4'-P-C4' energy: -36.131
flat angles P-C4'-P energy: -18.847
tors. eta vs tors. theta energy: -48.296
Dist. restrs. and SS energy: 0.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 499
Temperature: 1.050000
Total energy: -532.200249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.200249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.288207 (E_RNA)
where:
Base-Base interactions energy: -378.453
where: short stacking energy: -146.815
Base-Backbone interact. energy: -0.001
local terms energy: -153.834105
where:
bonds (distance) C4'-P energy: -22.014
bonds (distance) P-C4' energy: -28.817
flat angles C4'-P-C4' energy: -32.821
flat angles P-C4'-P energy: -24.614
tors. eta vs tors. theta energy: -45.568
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 499
Temperature: 1.100000
Total energy: -518.842311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.842311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.310550 (E_RNA)
where:
Base-Base interactions energy: -371.343
where: short stacking energy: -144.196
Base-Backbone interact. energy: -0.027
local terms energy: -147.940292
where:
bonds (distance) C4'-P energy: -24.661
bonds (distance) P-C4' energy: -26.362
flat angles C4'-P-C4' energy: -31.102
flat angles P-C4'-P energy: -22.096
tors. eta vs tors. theta energy: -43.719
Dist. restrs. and SS energy: 0.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 499
Temperature: 1.150000
Total energy: -533.277475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.277475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.559986 (E_RNA)
where:
Base-Base interactions energy: -387.711
where: short stacking energy: -148.454
Base-Backbone interact. energy: 0.543
local terms energy: -146.438765
where:
bonds (distance) C4'-P energy: -27.171
bonds (distance) P-C4' energy: -24.696
flat angles C4'-P-C4' energy: -31.212
flat angles P-C4'-P energy: -20.729
tors. eta vs tors. theta energy: -42.630
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 499
Temperature: 1.200000
Total energy: -522.606896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.606896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.911313 (E_RNA)
where:
Base-Base interactions energy: -373.928
where: short stacking energy: -142.184
Base-Backbone interact. energy: -0.002
local terms energy: -150.141061
where:
bonds (distance) C4'-P energy: -28.801
bonds (distance) P-C4' energy: -23.359
flat angles C4'-P-C4' energy: -32.284
flat angles P-C4'-P energy: -16.703
tors. eta vs tors. theta energy: -48.994
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.160 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 499
Temperature: 1.250000
Total energy: -513.435619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.435619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.804830 (E_RNA)
where:
Base-Base interactions energy: -373.907
where: short stacking energy: -146.490
Base-Backbone interact. energy: -0.005
local terms energy: -139.892918
where:
bonds (distance) C4'-P energy: -24.697
bonds (distance) P-C4' energy: -26.031
flat angles C4'-P-C4' energy: -28.361
flat angles P-C4'-P energy: -15.719
tors. eta vs tors. theta energy: -45.085
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 499
Temperature: 1.300000
Total energy: -489.367553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.367553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.178527 (E_RNA)
where:
Base-Base interactions energy: -362.777
where: short stacking energy: -137.386
Base-Backbone interact. energy: -0.006
local terms energy: -128.946269
where:
bonds (distance) C4'-P energy: -16.554
bonds (distance) P-C4' energy: -27.420
flat angles C4'-P-C4' energy: -26.152
flat angles P-C4'-P energy: -18.282
tors. eta vs tors. theta energy: -40.539
Dist. restrs. and SS energy: 0.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.551 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 499
Temperature: 1.350000
Total energy: -432.498565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.498565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.714877 (E_RNA)
where:
Base-Base interactions energy: -323.279
where: short stacking energy: -122.228
Base-Backbone interact. energy: -0.661
local terms energy: -110.774653
where:
bonds (distance) C4'-P energy: -22.761
bonds (distance) P-C4' energy: -24.132
flat angles C4'-P-C4' energy: -22.933
flat angles P-C4'-P energy: -13.437
tors. eta vs tors. theta energy: -27.511
Dist. restrs. and SS energy: 2.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 500
Temperature: 0.900000
Total energy: -573.598756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.598756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.744662 (E_RNA)
where:
Base-Base interactions energy: -404.179
where: short stacking energy: -162.442
Base-Backbone interact. energy: -0.001
local terms energy: -169.565290
where:
bonds (distance) C4'-P energy: -31.123
bonds (distance) P-C4' energy: -30.202
flat angles C4'-P-C4' energy: -33.768
flat angles P-C4'-P energy: -23.796
tors. eta vs tors. theta energy: -50.676
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 500
Temperature: 0.950000
Total energy: -554.925549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.925549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.232127 (E_RNA)
where:
Base-Base interactions energy: -395.872
where: short stacking energy: -157.014
Base-Backbone interact. energy: -0.001
local terms energy: -159.359612
where:
bonds (distance) C4'-P energy: -22.501
bonds (distance) P-C4' energy: -30.675
flat angles C4'-P-C4' energy: -32.751
flat angles P-C4'-P energy: -24.353
tors. eta vs tors. theta energy: -49.080
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 500
Temperature: 1.000000
Total energy: -554.966005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.966005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.980891 (E_RNA)
where:
Base-Base interactions energy: -391.833
where: short stacking energy: -152.643
Base-Backbone interact. energy: -0.045
local terms energy: -163.102447
where:
bonds (distance) C4'-P energy: -27.498
bonds (distance) P-C4' energy: -25.038
flat angles C4'-P-C4' energy: -36.597
flat angles P-C4'-P energy: -27.147
tors. eta vs tors. theta energy: -46.823
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: 4, replica: 2
=====================================
Write number: 500
Temperature: 1.050000
Total energy: -530.963845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.963845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.192279 (E_RNA)
where:
Base-Base interactions energy: -399.366
where: short stacking energy: -154.260
Base-Backbone interact. energy: 0.048
local terms energy: -131.874308
where:
bonds (distance) C4'-P energy: -21.437
bonds (distance) P-C4' energy: -19.940
flat angles C4'-P-C4' energy: -27.127
flat angles P-C4'-P energy: -17.268
tors. eta vs tors. theta energy: -46.102
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 500
Temperature: 1.100000
Total energy: -526.877100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.877100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.157077 (E_RNA)
where:
Base-Base interactions energy: -387.250
where: short stacking energy: -154.813
Base-Backbone interact. energy: -0.158
local terms energy: -139.749229
where:
bonds (distance) C4'-P energy: -20.055
bonds (distance) P-C4' energy: -18.741
flat angles C4'-P-C4' energy: -32.120
flat angles P-C4'-P energy: -21.735
tors. eta vs tors. theta energy: -47.098
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 500
Temperature: 1.150000
Total energy: -518.785525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.785525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.113378 (E_RNA)
where:
Base-Base interactions energy: -379.093
where: short stacking energy: -151.087
Base-Backbone interact. energy: -0.004
local terms energy: -140.016898
where:
bonds (distance) C4'-P energy: -18.311
bonds (distance) P-C4' energy: -26.460
flat angles C4'-P-C4' energy: -30.550
flat angles P-C4'-P energy: -18.803
tors. eta vs tors. theta energy: -45.894
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 500
Temperature: 1.200000
Total energy: -509.215722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.215722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.278396 (E_RNA)
where:
Base-Base interactions energy: -371.078
where: short stacking energy: -142.955
Base-Backbone interact. energy: -0.004
local terms energy: -138.195719
where:
bonds (distance) C4'-P energy: -19.299
bonds (distance) P-C4' energy: -24.732
flat angles C4'-P-C4' energy: -27.737
flat angles P-C4'-P energy: -24.044
tors. eta vs tors. theta energy: -42.384
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: 8, replica: 9
=====================================
Write number: 500
Temperature: 1.250000
Total energy: -518.923657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.923657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.463110 (E_RNA)
where:
Base-Base interactions energy: -373.636
where: short stacking energy: -149.868
Base-Backbone interact. energy: -0.394
local terms energy: -145.433235
where:
bonds (distance) C4'-P energy: -28.012
bonds (distance) P-C4' energy: -23.869
flat angles C4'-P-C4' energy: -32.427
flat angles P-C4'-P energy: -15.483
tors. eta vs tors. theta energy: -45.642
Dist. restrs. and SS energy: 0.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 500
Temperature: 1.300000
Total energy: -493.459251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.459251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.437825 (E_RNA)
where:
Base-Base interactions energy: -350.617
where: short stacking energy: -138.939
Base-Backbone interact. energy: -0.104
local terms energy: -143.717001
where:
bonds (distance) C4'-P energy: -26.531
bonds (distance) P-C4' energy: -26.652
flat angles C4'-P-C4' energy: -27.102
flat angles P-C4'-P energy: -20.317
tors. eta vs tors. theta energy: -43.115
Dist. restrs. and SS energy: 0.979 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 500
Temperature: 1.350000
Total energy: -438.524130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.524130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.611327 (E_RNA)
where:
Base-Base interactions energy: -324.118
where: short stacking energy: -121.107
Base-Backbone interact. energy: -0.509
local terms energy: -117.984389
where:
bonds (distance) C4'-P energy: -26.127
bonds (distance) P-C4' energy: -17.397
flat angles C4'-P-C4' energy: -29.086
flat angles P-C4'-P energy: -11.467
tors. eta vs tors. theta energy: -33.908
Dist. restrs. and SS energy: 4.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 501
Temperature: 0.900000
Total energy: -569.992200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.992200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.200153 (E_RNA)
where:
Base-Base interactions energy: -398.278
where: short stacking energy: -159.342
Base-Backbone interact. energy: -0.003
local terms energy: -172.134091
where:
bonds (distance) C4'-P energy: -28.818
bonds (distance) P-C4' energy: -31.460
flat angles C4'-P-C4' energy: -36.345
flat angles P-C4'-P energy: -24.142
tors. eta vs tors. theta energy: -51.368
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 501
Temperature: 0.950000
Total energy: -558.248389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.248389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.869498 (E_RNA)
where:
Base-Base interactions energy: -395.961
where: short stacking energy: -156.537
Base-Backbone interact. energy: -0.006
local terms energy: -162.901602
where:
bonds (distance) C4'-P energy: -29.691
bonds (distance) P-C4' energy: -28.769
flat angles C4'-P-C4' energy: -32.996
flat angles P-C4'-P energy: -19.826
tors. eta vs tors. theta energy: -51.620
Dist. restrs. and SS energy: 0.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 501
Temperature: 1.000000
Total energy: -562.876812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.876812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.045228 (E_RNA)
where:
Base-Base interactions energy: -403.020
where: short stacking energy: -164.639
Base-Backbone interact. energy: -0.124
local terms energy: -159.902058
where:
bonds (distance) C4'-P energy: -28.430
bonds (distance) P-C4' energy: -30.695
flat angles C4'-P-C4' energy: -26.850
flat angles P-C4'-P energy: -23.113
tors. eta vs tors. theta energy: -50.815
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 501
Temperature: 1.050000
Total energy: -542.954620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.954620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.454213 (E_RNA)
where:
Base-Base interactions energy: -387.666
where: short stacking energy: -152.225
Base-Backbone interact. energy: -0.010
local terms energy: -155.778386
where:
bonds (distance) C4'-P energy: -25.046
bonds (distance) P-C4' energy: -29.634
flat angles C4'-P-C4' energy: -29.893
flat angles P-C4'-P energy: -23.066
tors. eta vs tors. theta energy: -48.139
Dist. restrs. and SS energy: 0.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 501
Temperature: 1.100000
Total energy: -533.701159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.701159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.042731 (E_RNA)
where:
Base-Base interactions energy: -377.016
where: short stacking energy: -142.652
Base-Backbone interact. energy: -0.587
local terms energy: -157.265035
where:
bonds (distance) C4'-P energy: -26.853
bonds (distance) P-C4' energy: -29.282
flat angles C4'-P-C4' energy: -30.123
flat angles P-C4'-P energy: -23.200
tors. eta vs tors. theta energy: -47.807
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.825 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 501
Temperature: 1.150000
Total energy: -525.491064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.491064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.778565 (E_RNA)
where:
Base-Base interactions energy: -382.232
where: short stacking energy: -149.328
Base-Backbone interact. energy: -0.001
local terms energy: -144.081818
where:
bonds (distance) C4'-P energy: -21.674
bonds (distance) P-C4' energy: -20.866
flat angles C4'-P-C4' energy: -34.235
flat angles P-C4'-P energy: -22.403
tors. eta vs tors. theta energy: -44.904
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 501
Temperature: 1.200000
Total energy: -508.746529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.746529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.926399 (E_RNA)
where:
Base-Base interactions energy: -368.833
where: short stacking energy: -140.729
Base-Backbone interact. energy: -0.000
local terms energy: -140.092534
where:
bonds (distance) C4'-P energy: -23.030
bonds (distance) P-C4' energy: -21.454
flat angles C4'-P-C4' energy: -27.934
flat angles P-C4'-P energy: -20.151
tors. eta vs tors. theta energy: -47.523
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 501
Temperature: 1.250000
Total energy: -500.262722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.262722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.906617 (E_RNA)
where:
Base-Base interactions energy: -363.123
where: short stacking energy: -131.823
Base-Backbone interact. energy: 0.041
local terms energy: -137.825194
where:
bonds (distance) C4'-P energy: -24.881
bonds (distance) P-C4' energy: -25.620
flat angles C4'-P-C4' energy: -25.537
flat angles P-C4'-P energy: -19.736
tors. eta vs tors. theta energy: -42.052
Dist. restrs. and SS energy: 0.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 501
Temperature: 1.300000
Total energy: -492.933138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.933138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.591741 (E_RNA)
where:
Base-Base interactions energy: -354.027
where: short stacking energy: -136.318
Base-Backbone interact. energy: -0.247
local terms energy: -139.316860
where:
bonds (distance) C4'-P energy: -24.420
bonds (distance) P-C4' energy: -24.479
flat angles C4'-P-C4' energy: -26.003
flat angles P-C4'-P energy: -20.217
tors. eta vs tors. theta energy: -44.198
Dist. restrs. and SS energy: 0.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 501
Temperature: 1.350000
Total energy: -436.948938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.948938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.833843 (E_RNA)
where:
Base-Base interactions energy: -312.592
where: short stacking energy: -123.719
Base-Backbone interact. energy: -0.393
local terms energy: -128.849757
where:
bonds (distance) C4'-P energy: -18.481
bonds (distance) P-C4' energy: -28.565
flat angles C4'-P-C4' energy: -25.521
flat angles P-C4'-P energy: -19.676
tors. eta vs tors. theta energy: -36.607
Dist. restrs. and SS energy: 4.885 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
replica 1 ended at temp. level: 1, temp: 0.900000
for this replica:
moves confirmed at first: 16984516
moves confirmed later: 18154821
all moves confirmed: 35139337
percent of confirmed moves: 4.392417
current total energy: -520.556819
recalc. total energy: -520.556819
replica 4 ended at temp. level: 2, temp: 0.950000
for this replica:
moves confirmed at first: 17061509
moves confirmed later: 18261122
all moves confirmed: 35322631
percent of confirmed moves: 4.415329
current total energy: -520.876905
recalc. total energy: -520.876905
replica 2 ended at temp. level: 3, temp: 1.000000
for this replica:
moves confirmed at first: 17328275
moves confirmed later: 18515622
all moves confirmed: 35843897
percent of confirmed moves: 4.480487
current total energy: -500.731697
recalc. total energy: -500.731697
replica 6 ended at temp. level: 4, temp: 1.050000
for this replica:
moves confirmed at first: 17246867
moves confirmed later: 18489772
all moves confirmed: 35736639
percent of confirmed moves: 4.467080
current total energy: -522.724664
recalc. total energy: -522.724664
replica 5 ended at temp. level: 5, temp: 1.100000
for this replica:
moves confirmed at first: 18260403
moves confirmed later: 19707675
all moves confirmed: 37968078
percent of confirmed moves: 4.746010
current total energy: -480.928741
recalc. total energy: -480.928741
replica 7 ended at temp. level: 6, temp: 1.150000
for this replica:
moves confirmed at first: 17136942
moves confirmed later: 18403441
all moves confirmed: 35540383
percent of confirmed moves: 4.442548
current total energy: -473.946260
recalc. total energy: -473.946260
replica 9 ended at temp. level: 7, temp: 1.200000
for this replica:
moves confirmed at first: 17993132
moves confirmed later: 19377953
all moves confirmed: 37371085
percent of confirmed moves: 4.671386
current total energy: -447.658154
recalc. total energy: -447.658154
replica 8 ended at temp. level: 8, temp: 1.250000
for this replica:
moves confirmed at first: 17458989
moves confirmed later: 18784288
all moves confirmed: 36243277
percent of confirmed moves: 4.530410
current total energy: -455.581938
recalc. total energy: -455.581938
replica 3 ended at temp. level: 9, temp: 1.300000
for this replica:
moves confirmed at first: 17681221
moves confirmed later: 19002483
all moves confirmed: 36683704
percent of confirmed moves: 4.585463
current total energy: -432.856561
recalc. total energy: -432.856561
replica 10 ended at temp. level: 10, temp: 1.350000
for this replica:
moves confirmed at first: 17534143
moves confirmed later: 18879474
all moves confirmed: 36413617
percent of confirmed moves: 4.551702
current total energy: -341.451678
recalc. total energy: -341.451678
out arg RESULTS//1/AKT3_2-a1dd02f5_01
Time of doing 8000000 iterations: 9685.167 seconds